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=57943
bylaska@archive.emsl.pnl.gov:chemdb2/76/35/nwchemarrows.out-744951-2020-10-10-17:37:1
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 107312 ########################
#
# NWChemJobId: 5f7ee729ab16713c2a87b230
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Oct 8 03:17:06 2020
# - adding tag osmiles:ClCC(=O)c1c[c]ccc1:osmiles to input deck.
#
# - pubchem_synonyms = ['2-CHLOROACETOPHENONE', '532-27-4', 'Phenacyl chloride', '2-Chloro-1-phenylethanone', 'CHLOROACETOPHENONE', 'Tear Gas', 'alpha-Chloroacetophenone', 'omega-Chloroacetophenone', 'Mace (lacrimator)', 'Ethanone, 2-chloro-1-phenyl-', '
#
# - queue_number = 107312
# - mformula = C8Cl1H6O1
# - name = ClCC(=O)c1c[c]ccc1
# - smiles = ClCC(=O)c1c[c]ccc1
# - csmiles = ClCC(=O)c1c[c]ccc1
# - InChI = InChI=1S/C8H6ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-2,4-5H,6H2
# - InChIKey = DGBFRMBMQSQQQT-UHFFFAOYSA-N
# - pubchem_cid = 10757
# - pubchem_smiles = C1=CC=C(C=C1)C(=O)CCl
# - pubchem_iupac = 2-chloro-1-phenylethanone
# - pubchem_synonym0 = 2-CHLOROACETOPHENONE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
#
#
# |
# |
# |
# |
# |
# __ H
# _/ \_
# __/ _/ \_ __
# _/ _/ \__ __/
# _/ _/ \_ _/
# ./ _/ \__/
# | / |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | \_ | |
# |_ \_ _
# __/ \_ \_ _/ \_
# __/ \__ \_ _/ \__
# __/ \_ \ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# H |
# |
# \ |
# \ _|_
# \ _/_ \_
# | __/ \_ \_
# \ _/ \__ \_
# \ _/ \__\
# H ___________/ O
# |
# |
# |
# |
# |
# |
#
#
# Cl
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1"
#machinejob:Shirky
#vtag= osmiles:ClCC(=O)c1c[c]ccc1:osmiles
echo
start dft-b3lyp-107312
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym
Cl 2.24743 -1.65657 -1.78577
C 2.95485 -0.62904 -0.53087
C 3.54261 0.61111 -1.16006
O 2.87465 1.63365 -1.31271
C 4.97868 0.61401 -1.56551
C 5.62278 1.85170 -1.69994
C 6.96739 1.90942 -2.05988
C 7.67716 0.73597 -2.29656
C 7.04200 -0.49965 -2.18130
C 5.69422 -0.56364 -1.81593
H 3.70449 -1.19188 0.03204
H 2.16799 -0.33471 0.17036
H 5.08533 2.78059 -1.52225
H 8.72464 0.79222 -2.57982
H 7.59589 -1.41392 -2.38249
H 5.22677 -1.54232 -1.75644
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.750000 2.096000 2.096000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 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_Orbital
vectors dft-b3lyp-107312.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
40
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-107312.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
41
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 107312 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
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 = arrow3
program = /home/bylaska/bin/nwchem
date = Sat Oct 10 09:57:04 2020
compiled = Thu_Oct_18_13:52:39_2018
source = /home/bylaska/nwchem-releases/nwchem-new
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-107312.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-107312.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
-----------------------------------------------------------------
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 Cl 17.0000 -2.31695937 -1.76007342 -0.15591342
2 C 6.0000 -1.60953937 -0.73254342 1.09898658
3 C 6.0000 -1.02177937 0.50760658 0.46979658
4 O 8.0000 -1.68973937 1.53014658 0.31714658
5 C 6.0000 0.41429063 0.51050658 0.06434658
6 C 6.0000 1.05839063 1.74819658 -0.07008342
7 C 6.0000 2.40300063 1.80591658 -0.43002342
8 C 6.0000 3.11277063 0.63246658 -0.66670342
9 C 6.0000 2.47761063 -0.60315342 -0.55144342
10 C 6.0000 1.12983063 -0.66714342 -0.18607342
11 H 1.0000 -0.85989937 -1.29538342 1.66189658
12 H 1.0000 -2.39639937 -0.43821342 1.80021658
13 H 1.0000 0.52094063 2.67708658 0.10760658
14 H 1.0000 4.16025063 0.68871658 -0.94996342
15 H 1.0000 3.03150063 -1.51742342 -0.75263342
16 H 1.0000 0.66238063 -1.64582342 -0.12658342
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 535.3452704340
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 1.76947
2 Stretch 2 3 1.50974
3 Stretch 2 11 1.09344
4 Stretch 2 12 1.09430
5 Stretch 3 4 1.23088
6 Stretch 3 5 1.49221
7 Stretch 5 6 1.40172
8 Stretch 5 10 1.40056
9 Stretch 6 7 1.39315
10 Stretch 6 13 1.08778
11 Stretch 7 8 1.39168
12 Stretch 8 9 1.39408
13 Stretch 8 14 1.08656
14 Stretch 9 10 1.39789
15 Stretch 9 15 1.08773
16 Stretch 10 16 1.08622
17 Bend 1 2 3 109.69961
18 Bend 1 2 11 109.89367
19 Bend 1 2 12 108.85468
20 Bend 2 3 4 121.52122
21 Bend 2 3 5 119.30759
22 Bend 3 2 11 111.74453
23 Bend 3 2 12 109.02943
24 Bend 3 5 6 118.03388
25 Bend 3 5 10 122.58989
26 Bend 4 3 5 119.13975
27 Bend 5 6 7 120.32199
28 Bend 5 6 13 120.75091
29 Bend 5 10 9 120.05454
30 Bend 5 10 16 121.86664
31 Bend 6 5 10 119.37606
32 Bend 6 7 8 120.08239
33 Bend 7 6 13 118.92670
34 Bend 7 8 9 120.06075
35 Bend 7 8 14 119.49516
36 Bend 8 9 10 120.09669
37 Bend 8 9 15 119.84730
38 Bend 9 8 14 120.44173
39 Bend 9 10 16 118.06543
40 Bend 10 9 15 120.05487
41 Bend 11 2 12 107.54925
42 Torsion 1 2 3 4 90.09051
43 Torsion 1 2 3 5 -91.96697
44 Torsion 2 3 5 6 -158.09217
45 Torsion 2 3 5 10 22.05615
46 Torsion 3 5 6 7 179.19454
47 Torsion 3 5 6 13 -0.57283
48 Torsion 3 5 10 9 -179.42451
49 Torsion 3 5 10 16 1.93261
50 Torsion 4 3 2 11 -147.77407
51 Torsion 4 3 2 12 -29.02635
52 Torsion 4 3 5 6 19.89981
53 Torsion 4 3 5 10 -159.95188
54 Torsion 5 3 2 11 30.16845
55 Torsion 5 3 2 12 148.91617
56 Torsion 5 6 7 8 0.40796
57 Torsion 5 10 9 8 0.03518
58 Torsion 5 10 9 15 -179.57664
59 Torsion 6 5 10 9 0.72572
60 Torsion 6 5 10 16 -177.91716
61 Torsion 6 7 8 9 0.36261
62 Torsion 6 7 8 14 179.80729
63 Torsion 7 6 5 10 -0.94885
64 Torsion 7 8 9 10 -0.58384
65 Torsion 7 8 9 15 179.02879
66 Torsion 8 7 6 13 -179.82045
67 Torsion 8 9 10 16 178.72902
68 Torsion 10 5 6 13 179.28377
69 Torsion 10 9 8 14 179.97679
70 Torsion 14 8 9 15 -0.41058
71 Torsion 15 9 10 16 -0.88280
XYZ format geometry
-------------------
16
geometry
Cl -2.31695937 -1.76007342 -0.15591342
C -1.60953937 -0.73254342 1.09898658
C -1.02177937 0.50760658 0.46979658
O -1.68973937 1.53014658 0.31714658
C 0.41429063 0.51050658 0.06434658
C 1.05839063 1.74819658 -0.07008342
C 2.40300063 1.80591658 -0.43002342
C 3.11277063 0.63246658 -0.66670342
C 2.47761063 -0.60315342 -0.55144342
C 1.12983063 -0.66714342 -0.18607342
H -0.85989937 -1.29538342 1.66189658
H -2.39639937 -0.43821342 1.80021658
H 0.52094063 2.67708658 0.10760658
H 4.16025063 0.68871658 -0.94996342
H 3.03150063 -1.51742342 -0.75263342
H 0.66238063 -1.64582342 -0.12658342
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 Cl | 3.34382 | 1.76947
3 C | 2 C | 2.85299 | 1.50974
4 O | 3 C | 2.32602 | 1.23088
5 C | 3 C | 2.81987 | 1.49221
6 C | 5 C | 2.64886 | 1.40172
7 C | 6 C | 2.63267 | 1.39315
8 C | 7 C | 2.62990 | 1.39168
9 C | 8 C | 2.63444 | 1.39408
10 C | 5 C | 2.64667 | 1.40056
10 C | 9 C | 2.64163 | 1.39789
11 H | 2 C | 2.06631 | 1.09344
12 H | 2 C | 2.06794 | 1.09430
13 H | 6 C | 2.05560 | 1.08778
14 H | 8 C | 2.05330 | 1.08656
15 H | 9 C | 2.05552 | 1.08773
16 H | 10 C | 2.05265 | 1.08622
------------------------------------------------------------------------------
number of included internuclear distances: 16
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Cl | 2 C | 3 C | 109.70
1 Cl | 2 C | 11 H | 109.89
1 Cl | 2 C | 12 H | 108.85
3 C | 2 C | 11 H | 111.74
3 C | 2 C | 12 H | 109.03
11 H | 2 C | 12 H | 107.55
2 C | 3 C | 4 O | 121.52
2 C | 3 C | 5 C | 119.31
4 O | 3 C | 5 C | 119.14
3 C | 5 C | 6 C | 118.03
3 C | 5 C | 10 C | 122.59
6 C | 5 C | 10 C | 119.38
5 C | 6 C | 7 C | 120.32
5 C | 6 C | 13 H | 120.75
7 C | 6 C | 13 H | 118.93
6 C | 7 C | 8 C | 120.08
7 C | 8 C | 9 C | 120.06
7 C | 8 C | 14 H | 119.50
9 C | 8 C | 14 H | 120.44
8 C | 9 C | 10 C | 120.10
8 C | 9 C | 15 H | 119.85
10 C | 9 C | 15 H | 120.05
5 C | 10 C | 9 C | 120.05
5 C | 10 C | 16 H | 121.87
9 C | 10 C | 16 H | 118.07
------------------------------------------------------------------------------
number of included internuclear angles: 25
==============================================================================
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to:
but file does not exist !
using compiled in library
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 3.75000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
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 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71
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 Cl 17.0000 -2.31695937 -1.76007342 -0.15591342
2 C 6.0000 -1.60953937 -0.73254342 1.09898658
3 C 6.0000 -1.02177937 0.50760658 0.46979658
4 O 8.0000 -1.68973937 1.53014658 0.31714658
5 C 6.0000 0.41429063 0.51050658 0.06434658
6 C 6.0000 1.05839063 1.74819658 -0.07008342
7 C 6.0000 2.40300063 1.80591658 -0.43002342
8 C 6.0000 3.11277063 0.63246658 -0.66670342
9 C 6.0000 2.47761063 -0.60315342 -0.55144342
10 C 6.0000 1.12983063 -0.66714342 -0.18607342
11 H 1.0000 -0.85989937 -1.29538342 1.66189658
12 H 1.0000 -2.39639937 -0.43821342 1.80021658
13 H 1.0000 0.52094063 2.67708658 0.10760658
14 H 1.0000 4.16025063 0.68871658 -0.94996342
15 H 1.0000 3.03150063 -1.51742342 -0.75263342
16 H 1.0000 0.66238063 -1.64582342 -0.12658342
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 535.3452704340
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.09157E-06
Largest S eigenvalue : 8.73618E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.09D-06 3.02D-06 4.31D-06 8.74D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -838.60768544
Renormalizing density from 79.00 to 80
Non-variational initial energy
------------------------------
Total energy = -851.363112
1-e energy = -2237.622041
2-e energy = 850.913659
HOMO = 0.003354
LUMO = 0.131301
Time after variat. SCF: 23.9
Time prior to 1st pass: 23.9
Grid integrated density: 79.998037756467
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -843.4369346910 -1.38D+03 1.68D+02 4.03D+00 50.1
Grid integrated density: 80.000082914589
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -838.6300435221 4.81D+00 9.54D+00 3.00D+01 79.7
Grid integrated density: 80.000095494784
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -840.3766810678 -1.75D+00 4.53D-01 1.60D+01 109.8
Grid integrated density: 80.000094728895
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -840.3795747319 -2.89D-03 8.15D-01 1.59D+01 139.7
Grid integrated density: 80.000081989216
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -840.3521512956 2.74D-02 1.26D+00 1.60D+01 169.5
Grid integrated density: 80.000083932126
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -840.4818747169 -1.30D-01 1.57D+00 1.53D+01 200.0
Grid integrated density: 80.000085373361
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.0,diis 7 -840.5084832886 -2.66D-02 1.23D-01 1.51D+01 230.1
Grid integrated density: 80.000085611153
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 8 -840.5098580884 -1.37D-03 1.78D+02 1.51D+01 259.9
d= 0,ls=0.0,diis 9 -842.0309485228 -1.52D+00 1.96D-02 1.36D+01 285.1
d= 0,ls=0.0,diis 10 -841.5626420547 4.68D-01 1.77D-02 1.22D+01 310.2
d= 0,ls=0.0,diis 11 -843.6587386404 -2.10D+00 1.16D-02 2.15D+00 335.3
d= 0,ls=0.0,diis 12 -843.8639284652 -2.05D-01 2.94D-03 1.25D+00 360.6
d= 0,ls=0.0,diis 13 -843.9762633988 -1.12D-01 7.31D-03 1.30D-01 385.8
d= 0,ls=0.0,diis 14 -843.9921020550 -1.58D-02 8.18D-04 2.48D-02 411.0
d= 0,ls=0.0,diis 15 -843.9949481518 -2.85D-03 6.71D-04 2.61D-03 436.2
d= 0,ls=0.0,diis 16 -843.9952538663 -3.06D-04 1.86D-04 3.38D-04 461.4
d= 0,ls=0.0,diis 17 -843.9952958111 -4.19D-05 7.12D-05 9.81D-05 487.2
d= 0,ls=0.0,diis 18 -843.9953097738 -1.40D-05 1.31D-04 3.57D-05 512.4
d= 0,ls=0.0,diis 19 -843.9953167809 -7.01D-06 1.18D-04 9.92D-06 537.4
d= 0,ls=0.0,diis 20 -843.9953200323 -3.25D-06 8.23D-05 1.50D-06 562.6
d= 0,ls=0.0,diis 21 -843.9953205613 -5.29D-07 5.33D-06 1.37D-07 587.9
Total DFT energy = -843.995320561346
One electron energy = -2229.275271018665
Coulomb energy = 932.635624381460
Exchange-Corr. energy = -82.700944358114
Nuclear repulsion energy = 535.345270433973
Numeric. integr. density = 79.999964750714
Total iterative time = 563.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014483D+02
MO Center= -2.3D+00, -1.8D+00, -1.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898736D+01
MO Center= -1.7D+00, 1.5D+00, 3.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552674 4 O s 97 0.463373 4 O s
105 0.040056 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013627D+01
MO Center= -1.0D+00, 5.1D-01, 4.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565193 3 C s 68 0.452934 3 C s
76 0.064020 3 C s 72 0.031952 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012786D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565162 2 C s 39 0.453100 2 C s
47 0.074070 2 C s 43 0.027736 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003440D+01
MO Center= 4.4D-01, 4.7D-01, 5.6D-02, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.555168 5 C s 126 0.444600 5 C s
270 0.105762 10 C s 271 0.084714 10 C s
134 0.054603 5 C s 130 0.035054 5 C s
225 -0.030028 8 C s
Vector 6 Occ=2.000000D+00 E=-1.003290D+01
MO Center= 1.1D+00, -6.3D-01, -1.8D-01, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.554661 10 C s 271 0.444308 10 C s
125 -0.105877 5 C s 126 -0.084819 5 C s
279 0.043642 10 C s 275 0.037955 10 C s
196 -0.031013 7 C s 225 0.027277 8 C s
Vector 7 Occ=2.000000D+00 E=-1.002651D+01
MO Center= 2.5D+00, -6.0D-01, -5.5D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564541 9 C s 242 0.452391 9 C s
250 0.060265 9 C s 246 0.033295 9 C s
225 0.032360 8 C s
Vector 8 Occ=2.000000D+00 E=-1.000987D+01
MO Center= 3.1D+00, 6.3D-01, -6.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565076 8 C s 213 0.452818 8 C s
221 0.063623 8 C s 225 -0.053766 8 C s
217 0.034405 8 C s 138 -0.027063 5 C s
Vector 9 Occ=2.000000D+00 E=-1.000648D+01
MO Center= 1.1D+00, 1.7D+00, -7.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565143 6 C s 155 0.452802 6 C s
163 0.055737 6 C s 159 0.036556 6 C s
Vector 10 Occ=2.000000D+00 E=-9.951250D+00
MO Center= 2.4D+00, 1.8D+00, -4.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565148 7 C s 184 0.453172 7 C s
192 0.051687 7 C s 196 -0.051075 7 C s
188 0.036614 7 C s 225 0.030374 8 C s
Vector 11 Occ=2.000000D+00 E=-9.363008D+00
MO Center= -2.3D+00, -1.8D+00, -1.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612189 1 Cl s 3 0.500719 1 Cl s
2 -0.327272 1 Cl s 1 -0.121771 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.127443D+00
MO Center= -2.3D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.870709 1 Cl pz 8 0.716177 1 Cl py
7 0.500287 1 Cl px 12 0.235448 1 Cl pz
11 0.193664 1 Cl py 10 0.135286 1 Cl px
15 0.037470 1 Cl pz 14 0.030802 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.117675D+00
MO Center= -2.3D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 -0.867021 1 Cl pz 8 0.797380 1 Cl py
7 0.367537 1 Cl px 12 -0.234372 1 Cl pz
11 0.215549 1 Cl py 10 0.099355 1 Cl px
15 -0.036653 1 Cl pz 14 0.033691 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.117528D+00
MO Center= -2.3D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.066332 1 Cl px 8 -0.611123 1 Cl py
10 0.288250 1 Cl px 11 -0.165197 1 Cl py
9 -0.110017 1 Cl pz 13 0.045051 1 Cl px
12 -0.029740 1 Cl pz 14 -0.025827 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.105856D-01
MO Center= -1.5D+00, 1.2D+00, 3.7D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473200 4 O s 105 0.323823 4 O s
72 0.220158 3 C s 97 -0.162072 4 O s
96 -0.105185 4 O s 76 0.097699 3 C s
68 -0.096906 3 C s 103 -0.092720 4 O py
74 0.077440 3 C py 43 0.070305 2 C s
Vector 16 Occ=2.000000D+00 E=-7.662078D-01
MO Center= -2.0D+00, -1.3D+00, 2.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.581095 1 Cl s 4 -0.325560 1 Cl s
43 0.251944 2 C s 6 0.219228 1 Cl s
3 -0.180069 1 Cl s 39 -0.091105 2 C s
101 -0.089537 4 O s 2 0.088226 1 Cl s
22 0.086738 1 Cl s 105 -0.075197 4 O s
Vector 17 Occ=2.000000D+00 E=-6.963384D-01
MO Center= 1.3D+00, 2.5D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.252573 10 C s 130 0.249523 5 C s
246 0.209184 9 C s 159 0.179672 6 C s
217 0.170591 8 C s 188 0.123781 7 C s
134 0.095947 5 C s 126 -0.094410 5 C s
271 -0.092916 10 C s 5 -0.087957 1 Cl s
Vector 18 Occ=2.000000D+00 E=-6.183484D-01
MO Center= -9.3D-02, -2.3D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.294889 1 Cl s 43 -0.233484 2 C s
72 -0.202456 3 C s 246 0.183549 9 C s
217 0.180821 8 C s 4 -0.164620 1 Cl s
130 -0.163451 5 C s 101 0.141575 4 O s
6 0.140259 1 Cl s 105 0.118550 4 O s
Vector 19 Occ=2.000000D+00 E=-5.870346D-01
MO Center= 3.7D-01, 6.0D-02, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.243044 2 C s 5 0.231811 1 Cl s
159 0.223381 6 C s 246 -0.210737 9 C s
130 0.203391 5 C s 217 -0.146107 8 C s
4 -0.128567 1 Cl s 6 0.111463 1 Cl s
51 0.098282 2 C s 163 0.094102 6 C s
Vector 20 Occ=2.000000D+00 E=-5.670884D-01
MO Center= 1.4D+00, 3.5D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.276841 10 C s 188 -0.245499 7 C s
159 -0.198636 6 C s 217 -0.191594 8 C s
43 -0.139779 2 C s 279 0.114892 10 C s
5 0.106330 1 Cl s 271 -0.102359 10 C s
184 0.090102 7 C s 246 0.086880 9 C s
Vector 21 Occ=2.000000D+00 E=-4.778129D-01
MO Center= 4.6D-01, 3.1D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.245872 3 C s 217 0.204690 8 C s
159 -0.168887 6 C s 275 -0.139023 10 C s
43 -0.136855 2 C s 101 -0.123201 4 O s
131 -0.120308 5 C px 105 -0.114011 4 O s
76 0.101358 3 C s 130 0.101638 5 C s
Vector 22 Occ=2.000000D+00 E=-4.357331D-01
MO Center= 1.7D+00, 2.9D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.242179 9 C s 188 -0.188193 7 C s
275 -0.161811 10 C s 159 0.160699 6 C s
132 0.135825 5 C py 340 0.125219 15 H s
219 -0.120767 8 C py 250 0.113274 9 C s
217 -0.100492 8 C s 128 0.095596 5 C py
Vector 23 Occ=2.000000D+00 E=-4.038575D-01
MO Center= -2.6D-01, 1.3D-01, 4.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.208134 2 C s 72 -0.201668 3 C s
130 0.168910 5 C s 45 -0.150117 2 C py
188 -0.139693 7 C s 101 0.124767 4 O s
105 0.123599 4 O s 46 0.118917 2 C pz
76 -0.115086 3 C s 217 0.109454 8 C s
Vector 24 Occ=2.000000D+00 E=-3.763728D-01
MO Center= -8.8D-02, -2.6D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -0.142255 10 C py 44 0.138589 2 C px
51 0.138176 2 C s 350 0.126861 16 H s
300 0.125575 11 H s 45 -0.112461 2 C py
131 -0.103410 5 C px 130 -0.102215 5 C s
273 -0.102245 10 C py 188 0.100384 7 C s
Vector 25 Occ=2.000000D+00 E=-3.448003D-01
MO Center= -1.7D+00, -7.7D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.209646 1 Cl py 46 -0.207450 2 C pz
16 0.187552 1 Cl px 51 -0.173684 2 C s
6 -0.171557 1 Cl s 18 0.162398 1 Cl pz
50 -0.144238 2 C pz 8 -0.138353 1 Cl py
42 -0.134996 2 C pz 196 -0.125352 7 C s
Vector 26 Occ=2.000000D+00 E=-3.397874D-01
MO Center= 1.1D-01, -4.1D-01, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.196108 2 C px 17 -0.136517 1 Cl py
40 0.134475 2 C px 300 0.121717 11 H s
18 -0.120547 1 Cl pz 48 0.119521 2 C px
330 -0.115293 14 H s 350 -0.111074 16 H s
218 -0.109431 8 C px 310 -0.099077 12 H s
Vector 27 Occ=2.000000D+00 E=-3.263556D-01
MO Center= -2.9D-01, 5.7D-01, 9.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.172952 4 O px 105 -0.163447 4 O s
18 0.151426 1 Cl pz 74 0.150311 3 C py
101 -0.135321 4 O s 106 0.129425 4 O px
103 -0.123971 4 O py 45 -0.122226 2 C py
98 0.121777 4 O px 70 0.105005 3 C py
Vector 28 Occ=2.000000D+00 E=-2.923742D-01
MO Center= -2.0D-02, 5.7D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.195626 4 O py 73 0.170937 3 C px
105 0.165644 4 O s 188 0.151399 7 C s
99 0.138662 4 O py 107 0.135402 4 O py
131 -0.122339 5 C px 51 0.119462 2 C s
69 0.118765 3 C px 101 0.110411 4 O s
Vector 29 Occ=2.000000D+00 E=-2.801876D-01
MO Center= 1.0D+00, 3.4D-01, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.173055 9 C px 276 -0.164487 10 C px
103 -0.142701 4 O py 225 -0.142905 8 C s
160 0.137275 6 C px 132 -0.131017 5 C py
243 0.122034 9 C px 272 -0.115194 10 C px
189 -0.108343 7 C px 107 -0.103979 4 O py
Vector 30 Occ=2.000000D+00 E=-2.725210D-01
MO Center= 1.6D+00, 5.7D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.203773 9 C py 161 0.197248 6 C py
219 -0.142413 8 C py 244 0.142644 9 C py
157 0.137873 6 C py 320 0.124989 13 H s
340 -0.124833 15 H s 252 0.122088 9 C py
132 -0.115816 5 C py 215 -0.101411 8 C py
Vector 31 Occ=2.000000D+00 E=-2.554079D-01
MO Center= -1.0D+00, 4.8D-01, 2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.303694 2 C s 104 -0.244091 4 O pz
18 -0.207367 1 Cl pz 108 -0.206342 4 O pz
75 -0.172230 3 C pz 100 -0.166953 4 O pz
225 -0.147135 8 C s 9 0.132195 1 Cl pz
21 -0.123878 1 Cl pz 83 -0.123713 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.338669D-01
MO Center= 1.4D+00, -1.1D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.175753 10 C py 350 -0.149741 16 H s
218 0.138633 8 C px 132 -0.130665 5 C py
349 -0.127143 16 H s 161 0.125877 6 C py
273 0.123468 10 C py 330 0.118211 14 H s
281 0.113242 10 C py 247 -0.111665 9 C px
Vector 33 Occ=2.000000D+00 E=-2.105800D-01
MO Center= -1.8D+00, -1.2D+00, -4.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.396218 1 Cl py 51 0.307606 2 C s
18 -0.303810 1 Cl pz 20 0.268103 1 Cl py
80 -0.266729 3 C s 8 -0.244947 1 Cl py
21 -0.209101 1 Cl pz 82 0.190620 3 C py
9 0.188964 1 Cl pz 14 0.185531 1 Cl py
Vector 34 Occ=2.000000D+00 E=-2.087804D-01
MO Center= -6.7D-01, -5.6D-01, -4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.341894 1 Cl px 19 0.239638 1 Cl px
7 -0.213143 1 Cl px 13 0.162073 1 Cl px
18 -0.149739 1 Cl pz 82 0.115866 3 C py
21 -0.107012 1 Cl pz 104 0.106500 4 O pz
278 -0.105568 10 C pz 22 0.103329 1 Cl s
Vector 35 Occ=2.000000D+00 E=-1.990649D-01
MO Center= -3.3D-01, -5.4D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.316662 1 Cl px 225 -0.245946 8 C s
19 0.224626 1 Cl px 7 -0.197193 1 Cl px
17 -0.167861 1 Cl py 80 0.153043 3 C s
13 0.150491 1 Cl px 249 0.124602 9 C pz
284 0.125022 10 C px 254 -0.120196 9 C s
Vector 36 Occ=2.000000D+00 E=-1.848071D-01
MO Center= 1.9D+00, 1.0D+00, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.179754 6 C px 189 -0.172346 7 C px
218 0.151699 8 C px 320 -0.128359 13 H s
156 0.127544 6 C px 185 -0.127640 7 C px
219 -0.114817 8 C py 330 0.113347 14 H s
214 0.106673 8 C px 193 -0.104325 7 C px
Vector 37 Occ=2.000000D+00 E=-1.318628D-01
MO Center= -1.3D+00, 9.4D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.296378 4 O px 106 0.280596 4 O px
98 0.206064 4 O px 51 0.194585 2 C s
103 0.164063 4 O py 107 0.160271 4 O py
225 -0.154433 8 C s 81 0.143133 3 C px
104 -0.138642 4 O pz 77 -0.133063 3 C px
Vector 38 Occ=2.000000D+00 E=-1.029964D-01
MO Center= 1.4D+00, 5.2D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.203072 5 C pz 220 -0.187094 8 C pz
249 -0.184282 9 C pz 137 0.173428 5 C pz
253 -0.165465 9 C pz 224 -0.151845 8 C pz
162 0.143878 6 C pz 104 -0.142353 4 O pz
51 0.137142 2 C s 108 -0.136516 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.274378D-02
MO Center= 1.7D+00, 7.5D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.206964 10 C pz 191 -0.198306 7 C pz
282 0.192986 10 C pz 162 -0.182085 6 C pz
166 -0.160931 6 C pz 195 -0.153624 7 C pz
225 -0.139901 8 C s 274 0.138005 10 C pz
187 -0.131988 7 C pz 220 -0.124797 8 C pz
Vector 40 Occ=2.000000D+00 E= 1.055372D-02
MO Center= 2.4D+00, 1.9D+00, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.791609 9 C s 227 0.350325 8 C py
283 0.333159 10 C s 198 0.310634 7 C py
196 -0.290377 7 C s 190 0.274371 7 C py
192 0.270621 7 C s 80 -0.264974 3 C s
139 -0.254613 5 C px 194 0.248220 7 C py
Vector 41 Occ=0.000000D+00 E= 5.970029D-02
MO Center= -8.2D-01, 8.3D-02, 2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.011352 1 Cl s 196 -0.808999 7 C s
139 0.671392 5 C px 53 0.547625 2 C py
51 0.456254 2 C s 225 0.443273 8 C s
285 -0.420996 10 C py 352 -0.396139 16 H s
54 0.384525 2 C pz 312 -0.380004 12 H s
Vector 42 Occ=0.000000D+00 E= 8.465296D-02
MO Center= -1.5D+00, -1.4D+00, 2.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.600741 2 C s 225 3.931927 8 C s
312 -2.792727 12 H s 139 2.581465 5 C px
167 -2.172499 6 C s 302 -1.908057 11 H s
342 -1.747323 15 H s 284 -1.600126 10 C px
256 -1.422821 9 C py 196 -1.279873 7 C s
Vector 43 Occ=0.000000D+00 E= 9.765721D-02
MO Center= 1.9D+00, -2.2D+00, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.035091 5 C px 225 4.941423 8 C s
342 -4.727681 15 H s 138 4.125843 5 C s
256 -3.641175 9 C py 196 -3.286923 7 C s
80 2.498505 3 C s 312 2.392993 12 H s
352 -1.860376 16 H s 81 1.758709 3 C px
Vector 44 Occ=0.000000D+00 E= 1.086975D-01
MO Center= -1.2D+00, -1.5D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.714165 2 C s 22 -4.316173 1 Cl s
352 3.413691 16 H s 196 3.249820 7 C s
285 2.609230 10 C py 225 -2.062086 8 C s
54 -1.983648 2 C pz 226 1.990182 8 C px
138 -1.813452 5 C s 332 -1.779955 14 H s
Vector 45 Occ=0.000000D+00 E= 1.154716D-01
MO Center= 8.7D-01, -1.1D+00, 8.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 3.843756 12 H s 302 -3.446680 11 H s
332 3.455751 14 H s 352 -3.345570 16 H s
285 -3.123972 10 C py 196 -2.821705 7 C s
226 -2.659676 8 C px 51 2.290456 2 C s
52 2.247606 2 C px 256 2.004819 9 C py
Vector 46 Occ=0.000000D+00 E= 1.288125D-01
MO Center= 3.0D+00, -6.7D-01, -2.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 8.099435 5 C s 226 -7.622673 8 C px
332 7.467171 14 H s 225 6.868046 8 C s
196 -6.750972 7 C s 80 6.157545 3 C s
342 -5.662268 15 H s 51 -5.259240 2 C s
256 -4.757318 9 C py 283 -3.871222 10 C s
Vector 47 Occ=0.000000D+00 E= 1.334670D-01
MO Center= -2.6D-01, 3.0D+00, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.129585 9 C s 80 -10.823677 3 C s
139 -9.875927 5 C px 169 -9.357420 6 C py
322 7.866164 13 H s 138 -7.235249 5 C s
81 -5.488116 3 C px 197 -4.977043 7 C px
51 -4.854047 2 C s 227 4.753056 8 C py
Vector 48 Occ=0.000000D+00 E= 1.450855D-01
MO Center= 1.5D+00, 2.7D-01, -3.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.057220 9 C s 80 -2.533836 3 C s
169 -2.435904 6 C py 322 2.238065 13 H s
138 -1.940811 5 C s 256 1.868425 9 C py
352 -1.839305 16 H s 226 1.635527 8 C px
342 1.583594 15 H s 283 1.569433 10 C s
Vector 49 Occ=0.000000D+00 E= 1.482713D-01
MO Center= 8.0D-01, -1.1D+00, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.335780 8 C s 352 8.050440 16 H s
256 -6.581357 9 C py 283 -6.321575 10 C s
342 -5.852123 15 H s 285 5.244242 10 C py
302 -4.773727 11 H s 226 -3.618145 8 C px
332 3.546631 14 H s 168 -3.232391 6 C px
Vector 50 Occ=0.000000D+00 E= 1.615301D-01
MO Center= -1.2D+00, -4.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.122473 2 C s 80 -7.094168 3 C s
196 6.573596 7 C s 82 5.888867 3 C py
138 -5.783303 5 C s 139 4.722139 5 C px
53 4.217841 2 C py 81 4.214514 3 C px
256 -4.212537 9 C py 322 -4.035220 13 H s
Vector 51 Occ=0.000000D+00 E= 1.621801D-01
MO Center= -9.1D-01, -1.1D+00, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.803935 8 C s 283 -6.913546 10 C s
256 -5.348215 9 C py 352 4.759761 16 H s
254 -4.595840 9 C s 342 -3.764933 15 H s
51 -3.152051 2 C s 285 3.073440 10 C py
22 2.828504 1 Cl s 227 -2.229028 8 C py
Vector 52 Occ=0.000000D+00 E= 1.687856D-01
MO Center= -3.0D-01, -7.3D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.716384 8 C s 139 6.078976 5 C px
254 -5.958874 9 C s 283 -5.693817 10 C s
138 5.323687 5 C s 196 -5.032234 7 C s
167 -4.789608 6 C s 54 -4.622844 2 C pz
22 -4.222009 1 Cl s 80 3.967865 3 C s
Vector 53 Occ=0.000000D+00 E= 1.785808D-01
MO Center= -1.5D+00, -4.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.742368 8 C s 51 5.547958 2 C s
139 4.622324 5 C px 196 -4.168781 7 C s
82 3.228409 3 C py 167 -2.845984 6 C s
284 -2.626407 10 C px 138 2.243187 5 C s
352 -1.911359 16 H s 109 -1.774971 4 O s
Vector 54 Occ=0.000000D+00 E= 1.864367D-01
MO Center= -3.0D-01, 8.2D-02, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.421794 9 C s 196 11.824059 7 C s
225 -9.059576 8 C s 80 7.101192 3 C s
227 -6.776827 8 C py 198 -4.898148 7 C py
167 4.863697 6 C s 197 4.123040 7 C px
226 3.214526 8 C px 139 2.946576 5 C px
Vector 55 Occ=0.000000D+00 E= 1.874218D-01
MO Center= -5.3D-01, -4.2D-01, 7.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.317240 7 C s 80 -4.682342 3 C s
138 -3.868194 5 C s 254 3.494240 9 C s
139 -3.433316 5 C px 312 -3.426715 12 H s
167 3.115716 6 C s 22 2.922610 1 Cl s
81 -2.459128 3 C px 283 2.401305 10 C s
Vector 56 Occ=0.000000D+00 E= 1.984142D-01
MO Center= 3.4D-01, -4.4D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 21.237127 5 C px 196 -19.918837 7 C s
225 19.523240 8 C s 138 18.426122 5 C s
80 15.370853 3 C s 51 15.000969 2 C s
254 -13.132103 9 C s 167 -12.140451 6 C s
283 -9.289049 10 C s 285 -7.085006 10 C py
Vector 57 Occ=0.000000D+00 E= 2.052333D-01
MO Center= 1.5D+00, 5.4D-02, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.180794 8 C s 196 -12.300029 7 C s
139 6.991863 5 C px 167 -6.936259 6 C s
51 5.309746 2 C s 284 -4.563163 10 C px
198 4.348295 7 C py 226 -4.324812 8 C px
53 4.108146 2 C py 138 4.032668 5 C s
Vector 58 Occ=0.000000D+00 E= 2.105248D-01
MO Center= 2.0D+00, -6.9D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.849024 2 C s 139 10.654471 5 C px
81 10.158217 3 C px 82 7.509566 3 C py
342 -5.549026 15 H s 254 -5.137205 9 C s
167 -4.995901 6 C s 255 4.744419 9 C px
196 4.361989 7 C s 225 -3.947087 8 C s
Vector 59 Occ=0.000000D+00 E= 2.134546D-01
MO Center= 6.3D-02, 3.6D-01, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.649985 2 C s 225 -14.942676 8 C s
81 10.542467 3 C px 138 -9.972561 5 C s
139 8.181640 5 C px 22 -8.098235 1 Cl s
54 -6.797133 2 C pz 83 -6.701456 3 C pz
167 -6.417472 6 C s 284 5.330985 10 C px
Vector 60 Occ=0.000000D+00 E= 2.185319D-01
MO Center= 3.5D-01, -1.1D+00, 9.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.869689 8 C s 138 14.316782 5 C s
256 -10.432602 9 C py 283 -9.897484 10 C s
80 8.176658 3 C s 51 -7.996428 2 C s
139 7.852274 5 C px 254 -7.865091 9 C s
196 -7.325242 7 C s 342 -6.180730 15 H s
Vector 61 Occ=0.000000D+00 E= 2.213139D-01
MO Center= 1.2D-01, 9.3D-03, 1.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.166878 7 C s 254 -13.039823 9 C s
138 -8.015358 5 C s 225 -7.576297 8 C s
352 7.596638 16 H s 227 -7.034165 8 C py
198 -6.189437 7 C py 285 5.806965 10 C py
51 5.727321 2 C s 256 -5.488375 9 C py
Vector 62 Occ=0.000000D+00 E= 2.244784D-01
MO Center= -1.3D+00, -2.4D-01, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.238651 8 C s 312 -7.944992 12 H s
80 -7.856199 3 C s 139 -6.220998 5 C px
196 6.172166 7 C s 54 5.782556 2 C pz
256 -5.314656 9 C py 285 5.081056 10 C py
284 -4.935679 10 C px 352 4.900651 16 H s
Vector 63 Occ=0.000000D+00 E= 2.301874D-01
MO Center= 1.2D+00, -1.3D+00, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.031050 8 C s 51 -9.458208 2 C s
256 -9.052603 9 C py 302 7.390441 11 H s
283 -6.588574 10 C s 342 -6.302139 15 H s
285 5.877235 10 C py 138 4.836572 5 C s
52 -4.048862 2 C px 312 -4.040920 12 H s
Vector 64 Occ=0.000000D+00 E= 2.373834D-01
MO Center= 4.9D-01, -5.4D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 16.915313 5 C px 196 -14.170543 7 C s
80 12.546132 3 C s 81 12.453531 3 C px
254 -10.916720 9 C s 285 -10.444569 10 C py
138 8.726848 5 C s 53 8.306738 2 C py
352 -8.231561 16 H s 167 -7.697457 6 C s
Vector 65 Occ=0.000000D+00 E= 2.450513D-01
MO Center= 1.5D+00, 3.3D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.255233 8 C s 80 -12.330899 3 C s
254 11.210126 9 C s 226 -8.065019 8 C px
284 -8.024673 10 C px 332 6.716845 14 H s
22 -6.198087 1 Cl s 139 -6.091023 5 C px
197 -5.785895 7 C px 168 -4.958315 6 C px
Vector 66 Occ=0.000000D+00 E= 2.470784D-01
MO Center= 1.2D+00, -1.9D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -16.735330 3 C s 138 -16.115111 5 C s
51 16.027984 2 C s 196 11.395839 7 C s
254 9.008360 9 C s 226 8.805970 8 C px
169 -6.122074 6 C py 352 5.873093 16 H s
332 -5.798622 14 H s 197 -5.583743 7 C px
Vector 67 Occ=0.000000D+00 E= 2.531370D-01
MO Center= -3.3D-01, 1.9D+00, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.830948 2 C s 254 -30.186806 9 C s
139 22.106858 5 C px 169 17.877291 6 C py
80 16.553597 3 C s 81 13.841931 3 C px
283 -13.133300 10 C s 22 -11.181622 1 Cl s
322 -11.132405 13 H s 138 10.323034 5 C s
Vector 68 Occ=0.000000D+00 E= 2.597709D-01
MO Center= 1.9D+00, 6.8D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -13.248233 9 C s 225 12.487715 8 C s
138 11.443183 5 C s 51 -10.803213 2 C s
80 9.369582 3 C s 283 -9.115572 10 C s
227 -8.243923 8 C py 226 -6.007766 8 C px
82 -4.781132 3 C py 169 4.705369 6 C py
Vector 69 Occ=0.000000D+00 E= 2.637806D-01
MO Center= 2.0D+00, 5.0D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.557986 2 C s 225 -15.594239 8 C s
283 12.203204 10 C s 254 10.578389 9 C s
227 8.945812 8 C py 256 8.355742 9 C py
138 -8.287836 5 C s 81 8.165341 3 C px
82 7.173040 3 C py 352 -6.471689 16 H s
Vector 70 Occ=0.000000D+00 E= 2.664493D-01
MO Center= 1.2D+00, 6.9D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.665251 2 C s 254 -5.619101 9 C s
352 -4.775801 16 H s 285 -4.548848 10 C py
139 3.893225 5 C px 52 3.655550 2 C px
225 3.436303 8 C s 342 3.443627 15 H s
228 -2.979913 8 C pz 80 2.898177 3 C s
Vector 71 Occ=0.000000D+00 E= 2.717628D-01
MO Center= 7.8D-01, 6.5D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.370973 1 Cl s 169 5.940655 6 C py
322 -5.719463 13 H s 225 5.575227 8 C s
139 5.358087 5 C px 82 4.312386 3 C py
51 -4.082992 2 C s 54 3.691658 2 C pz
227 -3.495358 8 C py 254 -3.486003 9 C s
Vector 72 Occ=0.000000D+00 E= 2.755178D-01
MO Center= 1.2D+00, 5.1D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.338068 8 C s 283 -7.312780 10 C s
80 -6.298342 3 C s 284 -5.546193 10 C px
352 -5.395519 16 H s 197 -4.749594 7 C px
167 -4.455242 6 C s 255 -4.263011 9 C px
196 -3.766804 7 C s 285 -3.555674 10 C py
Vector 73 Occ=0.000000D+00 E= 2.794004D-01
MO Center= 1.7D+00, 2.1D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.768170 8 C s 51 -19.966249 2 C s
255 -13.348923 9 C px 81 -9.908719 3 C px
138 9.810500 5 C s 283 -9.360341 10 C s
82 -8.855959 3 C py 352 -6.942385 16 H s
139 -6.232643 5 C px 254 -5.462670 9 C s
Vector 74 Occ=0.000000D+00 E= 2.853862D-01
MO Center= 1.2D+00, -4.3D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.596627 3 C s 225 -11.090378 8 C s
51 -9.306981 2 C s 254 -7.807101 9 C s
138 7.640368 5 C s 285 -7.116188 10 C py
168 7.069347 6 C px 256 6.925028 9 C py
283 6.238267 10 C s 352 -5.722842 16 H s
Vector 75 Occ=0.000000D+00 E= 2.899787D-01
MO Center= 6.5D-01, 5.1D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.749831 7 C s 254 -14.133383 9 C s
227 -10.742460 8 C py 22 -6.699253 1 Cl s
225 6.625591 8 C s 255 -6.437947 9 C px
284 -5.585419 10 C px 283 -5.382415 10 C s
169 -4.260432 6 C py 257 3.847456 9 C pz
Vector 76 Occ=0.000000D+00 E= 2.991388D-01
MO Center= 6.5D-01, 1.0D+00, -8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.859339 2 C s 225 -19.362344 8 C s
138 -13.124825 5 C s 283 10.548647 10 C s
254 9.196402 9 C s 22 -8.036382 1 Cl s
256 7.321597 9 C py 80 -7.238180 3 C s
83 -6.980991 3 C pz 255 5.946039 9 C px
Vector 77 Occ=0.000000D+00 E= 3.082620D-01
MO Center= 3.4D-01, 1.2D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.467930 2 C s 254 -23.332875 9 C s
225 16.870837 8 C s 81 16.504733 3 C px
167 -14.873790 6 C s 283 -14.297524 10 C s
139 12.880632 5 C px 285 -10.610417 10 C py
227 -10.446126 8 C py 53 8.871395 2 C py
Vector 78 Occ=0.000000D+00 E= 3.165292D-01
MO Center= 4.4D-01, 5.1D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 39.865488 8 C s 80 -33.672502 3 C s
283 -22.075048 10 C s 196 18.292731 7 C s
256 -15.473754 9 C py 138 -14.992453 5 C s
82 13.758928 3 C py 22 12.940102 1 Cl s
284 -12.330363 10 C px 285 12.329927 10 C py
Vector 79 Occ=0.000000D+00 E= 3.272911D-01
MO Center= 3.4D-01, -9.3D-02, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 43.674026 2 C s 254 39.868474 9 C s
138 -36.253799 5 C s 80 -34.974708 3 C s
225 -24.442393 8 C s 283 19.368562 10 C s
227 17.367490 8 C py 197 -15.904706 7 C px
169 -12.869419 6 C py 256 11.800488 9 C py
Vector 80 Occ=0.000000D+00 E= 3.296139D-01
MO Center= 9.9D-01, 8.1D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 67.135556 8 C s 51 45.905353 2 C s
167 -41.823961 6 C s 196 -34.656358 7 C s
283 -34.326704 10 C s 139 22.660365 5 C px
81 17.226091 3 C px 138 16.250347 5 C s
82 14.261124 3 C py 198 12.281173 7 C py
Vector 81 Occ=0.000000D+00 E= 3.344162D-01
MO Center= 1.3D+00, 6.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -57.853460 9 C s 196 56.148467 7 C s
227 -36.556571 8 C py 283 -24.212072 10 C s
256 -19.790530 9 C py 255 -17.356454 9 C px
197 15.962143 7 C px 139 14.155184 5 C px
198 -11.538256 7 C py 225 8.151129 8 C s
Vector 82 Occ=0.000000D+00 E= 3.430497D-01
MO Center= 1.6D-02, 2.4D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 12.752331 5 C s 80 12.441656 3 C s
196 -11.763076 7 C s 254 -10.416321 9 C s
139 10.211839 5 C px 225 9.217800 8 C s
22 -7.725964 1 Cl s 167 -6.106859 6 C s
283 -6.010659 10 C s 51 5.443079 2 C s
Vector 83 Occ=0.000000D+00 E= 3.532444D-01
MO Center= 9.8D-01, 5.8D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -32.980044 9 C s 139 32.368386 5 C px
225 28.076959 8 C s 138 26.402063 5 C s
80 21.910776 3 C s 283 -19.350562 10 C s
51 13.349260 2 C s 196 -12.827669 7 C s
167 -12.248994 6 C s 256 -11.519450 9 C py
Vector 84 Occ=0.000000D+00 E= 3.579360D-01
MO Center= 1.6D+00, 1.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 59.726709 7 C s 139 -36.781071 5 C px
138 -34.784344 5 C s 80 -31.456270 3 C s
167 21.784322 6 C s 225 -20.894708 8 C s
51 -18.700272 2 C s 227 -15.926278 8 C py
255 -15.580596 9 C px 169 -14.387887 6 C py
Vector 85 Occ=0.000000D+00 E= 3.677379D-01
MO Center= 6.9D-01, 7.0D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.240699 8 C s 51 -18.023992 2 C s
196 -14.230254 7 C s 283 -13.133773 10 C s
80 -12.803458 3 C s 81 -11.320874 3 C px
168 -10.901126 6 C px 198 10.723875 7 C py
284 -9.908755 10 C px 254 8.855570 9 C s
Vector 86 Occ=0.000000D+00 E= 3.782553D-01
MO Center= 4.5D-01, 4.3D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -47.685087 8 C s 51 47.249711 2 C s
80 41.235858 3 C s 139 34.478367 5 C px
81 30.817640 3 C px 254 -29.123179 9 C s
168 24.532342 6 C px 284 22.787090 10 C px
82 20.285379 3 C py 169 16.851999 6 C py
Vector 87 Occ=0.000000D+00 E= 3.984683D-01
MO Center= 7.1D-01, -2.5D-01, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.552471 9 C s 285 -11.011917 10 C py
196 -10.733036 7 C s 51 10.258549 2 C s
256 9.110540 9 C py 352 -7.913282 16 H s
227 7.486142 8 C py 80 -7.032394 3 C s
284 -6.573857 10 C px 226 -5.945048 8 C px
Vector 88 Occ=0.000000D+00 E= 4.048188D-01
MO Center= -8.7D-01, 2.2D-02, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 52.009158 2 C s 196 36.696241 7 C s
138 -24.990711 5 C s 225 -24.326810 8 C s
22 -18.491726 1 Cl s 54 -10.028810 2 C pz
80 -9.998565 3 C s 81 9.801993 3 C px
284 9.226268 10 C px 198 -7.391298 7 C py
Vector 89 Occ=0.000000D+00 E= 4.153627D-01
MO Center= 3.5D-01, 7.2D-01, 4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.121816 9 C s 80 -10.997989 3 C s
169 -10.714502 6 C py 227 10.671813 8 C py
139 -7.900486 5 C px 197 -7.916579 7 C px
196 -7.848491 7 C s 322 6.764139 13 H s
138 -6.717654 5 C s 255 5.157637 9 C px
Vector 90 Occ=0.000000D+00 E= 4.169292D-01
MO Center= -7.8D-01, 1.0D+00, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 42.554856 2 C s 80 -40.912811 3 C s
138 -32.567222 5 C s 254 28.250389 9 C s
197 -17.126960 7 C px 196 16.650829 7 C s
169 -15.499415 6 C py 139 -12.642666 5 C px
167 -10.219148 6 C s 82 9.904001 3 C py
Vector 91 Occ=0.000000D+00 E= 4.172829D-01
MO Center= 2.1D+00, 1.1D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.344809 2 C s 139 12.678089 5 C px
226 -12.438446 8 C px 256 -11.510610 9 C py
80 10.574208 3 C s 167 -10.569549 6 C s
255 10.541184 9 C px 196 -10.115870 7 C s
342 -9.563327 15 H s 332 8.254486 14 H s
Vector 92 Occ=0.000000D+00 E= 4.261434D-01
MO Center= 2.9D-01, 6.4D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.917840 7 C s 51 16.913507 2 C s
80 -16.793907 3 C s 285 13.480008 10 C py
138 -12.636341 5 C s 256 -11.625592 9 C py
254 -9.687525 9 C s 140 -9.631111 5 C py
168 -9.022591 6 C px 227 -8.267659 8 C py
Vector 93 Occ=0.000000D+00 E= 4.449227D-01
MO Center= 2.2D-01, 9.8D-02, -4.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.338043 2 C s 254 -22.702738 9 C s
139 22.156358 5 C px 225 21.876670 8 C s
283 -15.946852 10 C s 167 -14.619679 6 C s
82 13.586826 3 C py 256 -11.524129 9 C py
81 11.342018 3 C px 138 9.215887 5 C s
Vector 94 Occ=0.000000D+00 E= 4.524556D-01
MO Center= -1.2D+00, 1.0D+00, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.128562 3 C s 139 15.389885 5 C px
196 -14.552610 7 C s 51 12.354133 2 C s
254 -12.160068 9 C s 138 11.018581 5 C s
285 -10.326950 10 C py 81 9.100453 3 C px
140 8.436930 5 C py 169 8.234056 6 C py
Vector 95 Occ=0.000000D+00 E= 4.660430D-01
MO Center= -1.0D-01, 4.2D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.122647 8 C s 283 -16.476915 10 C s
254 -16.292881 9 C s 256 -15.396385 9 C py
51 -13.192802 2 C s 226 -11.291128 8 C px
138 11.026167 5 C s 227 -9.320009 8 C py
169 9.157258 6 C py 196 8.369616 7 C s
Vector 96 Occ=0.000000D+00 E= 4.849665D-01
MO Center= -1.4D-01, 9.3D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 30.235333 8 C s 80 -23.106214 3 C s
283 -16.136149 10 C s 51 15.208165 2 C s
168 -13.183374 6 C px 284 -12.891549 10 C px
196 12.435076 7 C s 226 -12.439635 8 C px
167 -9.865036 6 C s 138 -9.439732 5 C s
Vector 97 Occ=0.000000D+00 E= 4.923894D-01
MO Center= 8.8D-01, -1.8D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.474833 2 C s 80 10.085387 3 C s
169 9.684907 6 C py 225 -9.495545 8 C s
254 -9.511200 9 C s 81 8.645510 3 C px
284 7.717763 10 C px 22 -6.448761 1 Cl s
139 5.514876 5 C px 167 -4.510234 6 C s
Vector 98 Occ=0.000000D+00 E= 4.982027D-01
MO Center= -5.8D-01, -1.2D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.820283 3 C s 285 -8.838826 10 C py
138 6.547170 5 C s 352 -6.259543 16 H s
51 6.142151 2 C s 254 -6.083009 9 C s
47 -5.438341 2 C s 109 -5.327493 4 O s
139 5.112996 5 C px 76 4.971972 3 C s
Vector 99 Occ=0.000000D+00 E= 5.039806D-01
MO Center= -5.3D-01, -6.7D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.590229 3 C s 254 -8.372719 9 C s
76 -7.639236 3 C s 285 -5.497231 10 C py
352 -5.014582 16 H s 168 4.413436 6 C px
227 -4.343085 8 C py 138 3.856690 5 C s
284 3.669684 10 C px 196 3.414548 7 C s
Vector 100 Occ=0.000000D+00 E= 5.136172D-01
MO Center= -1.7D+00, -9.1D-01, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.627181 3 C s 196 -14.629068 7 C s
51 11.434315 2 C s 81 11.223677 3 C px
139 10.036440 5 C px 138 8.223807 5 C s
168 7.906656 6 C px 167 -7.635435 6 C s
82 7.078464 3 C py 52 -6.731333 2 C px
Vector 101 Occ=0.000000D+00 E= 5.352587D-01
MO Center= 3.0D-01, -1.5D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.008238 8 C s 139 -6.165432 5 C px
221 -5.234134 8 C s 254 4.295682 9 C s
51 -4.017933 2 C s 134 3.478544 5 C s
163 3.391352 6 C s 82 -3.294978 3 C py
256 3.297700 9 C py 81 -3.265996 3 C px
Vector 102 Occ=0.000000D+00 E= 5.415713D-01
MO Center= -7.6D-01, -5.3D-01, -9.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.694523 2 C s 196 11.537035 7 C s
138 -10.796038 5 C s 82 9.166231 3 C py
225 -8.852111 8 C s 81 8.228925 3 C px
226 5.151914 8 C px 54 -4.773440 2 C pz
167 -4.742369 6 C s 284 4.735747 10 C px
Vector 103 Occ=0.000000D+00 E= 5.498769D-01
MO Center= -8.1D-01, -5.6D-01, 2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.714632 5 C px 254 -12.281772 9 C s
138 10.703283 5 C s 80 10.242948 3 C s
225 8.831163 8 C s 196 -8.638138 7 C s
81 7.381326 3 C px 51 7.291364 2 C s
167 -7.281965 6 C s 169 6.833309 6 C py
Vector 104 Occ=0.000000D+00 E= 5.562016D-01
MO Center= 9.5D-02, -3.7D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 20.813535 5 C s 80 20.533396 3 C s
254 -18.915028 9 C s 139 13.292699 5 C px
225 12.565940 8 C s 169 8.737374 6 C py
283 -7.675883 10 C s 256 -7.519080 9 C py
196 -7.326261 7 C s 197 6.949744 7 C px
Vector 105 Occ=0.000000D+00 E= 5.660992D-01
MO Center= -8.0D-01, -6.8D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.708335 3 C s 138 5.722418 5 C s
254 -5.004381 9 C s 22 -4.935752 1 Cl s
47 4.407738 2 C s 139 4.218577 5 C px
82 -3.586180 3 C py 81 -3.322772 3 C px
225 -3.265868 8 C s 197 3.191160 7 C px
Vector 106 Occ=0.000000D+00 E= 5.778825D-01
MO Center= 3.8D-02, -4.1D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.064192 9 C s 80 -9.929095 3 C s
227 6.685652 8 C py 139 -6.127645 5 C px
134 5.317927 5 C s 196 -5.164913 7 C s
283 5.004368 10 C s 138 -4.797532 5 C s
197 -4.554304 7 C px 250 -4.385408 9 C s
Vector 107 Occ=0.000000D+00 E= 5.848805D-01
MO Center= 6.9D-02, 4.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.036867 2 C s 80 -10.078412 3 C s
225 9.022988 8 C s 163 8.305840 6 C s
254 6.955957 9 C s 138 -6.746635 5 C s
279 -5.935865 10 C s 167 -5.264622 6 C s
136 -4.855169 5 C py 197 -4.809483 7 C px
Vector 108 Occ=0.000000D+00 E= 5.888004D-01
MO Center= -1.6D-01, -5.4D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.229767 2 C s 196 -8.425817 7 C s
139 7.853613 5 C px 81 7.253087 3 C px
82 7.203908 3 C py 167 -7.232590 6 C s
221 -4.752796 8 C s 53 4.018953 2 C py
22 3.934727 1 Cl s 250 -3.920694 9 C s
Vector 109 Occ=0.000000D+00 E= 5.943790D-01
MO Center= 1.6D-01, -4.9D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.049179 8 C s 80 -15.698789 3 C s
284 -8.638986 10 C px 283 -7.267332 10 C s
168 -7.224923 6 C px 254 6.685505 9 C s
197 -6.146703 7 C px 285 5.118449 10 C py
163 -5.067146 6 C s 256 -5.027217 9 C py
Vector 110 Occ=0.000000D+00 E= 6.059708D-01
MO Center= 2.5D-02, -2.3D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -12.410442 7 C s 139 12.340863 5 C px
51 12.210887 2 C s 80 10.307334 3 C s
138 8.009856 5 C s 22 -6.345498 1 Cl s
285 -5.741194 10 C py 283 5.150224 10 C s
352 -4.450764 16 H s 256 3.749690 9 C py
Vector 111 Occ=0.000000D+00 E= 6.152522D-01
MO Center= 4.4D-02, -5.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.999483 2 C s 196 -7.174213 7 C s
225 6.404242 8 C s 76 5.633642 3 C s
167 -4.614639 6 C s 352 4.197207 16 H s
221 -4.105300 8 C s 139 4.033116 5 C px
227 3.908798 8 C py 254 3.648804 9 C s
Vector 112 Occ=0.000000D+00 E= 6.299960D-01
MO Center= 1.1D+00, 1.6D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.975256 7 C s 76 5.183943 3 C s
22 4.602830 1 Cl s 225 -4.597781 8 C s
138 -4.261782 5 C s 80 -3.881661 3 C s
279 -3.680026 10 C s 51 -3.616410 2 C s
140 -3.434569 5 C py 192 -3.095911 7 C s
Vector 113 Occ=0.000000D+00 E= 6.377031D-01
MO Center= 1.6D-01, -4.9D-02, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 8.334210 1 Cl s 76 7.444877 3 C s
254 -6.474956 9 C s 279 -6.379375 10 C s
82 5.754396 3 C py 139 5.721651 5 C px
352 -5.488661 16 H s 134 5.274234 5 C s
196 5.082076 7 C s 342 4.192037 15 H s
Vector 114 Occ=0.000000D+00 E= 6.461577D-01
MO Center= 7.1D-01, 5.1D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.467112 2 C s 139 13.424428 5 C px
254 -11.380583 9 C s 225 10.747623 8 C s
80 9.167510 3 C s 138 8.006233 5 C s
167 -7.882481 6 C s 81 6.938560 3 C px
283 -6.217112 10 C s 196 -5.854049 7 C s
Vector 115 Occ=0.000000D+00 E= 6.474594D-01
MO Center= -9.9D-03, -1.1D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.440599 3 C s 225 -14.212410 8 C s
254 -8.502988 9 C s 279 -8.436678 10 C s
138 7.918746 5 C s 169 7.404086 6 C py
283 7.364960 10 C s 167 6.715771 6 C s
250 6.652090 9 C s 197 5.635642 7 C px
Vector 116 Occ=0.000000D+00 E= 6.610495D-01
MO Center= 6.2D-01, 5.4D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.836140 2 C s 254 8.400886 9 C s
51 7.313277 2 C s 196 -6.903530 7 C s
80 -6.194896 3 C s 163 -5.880684 6 C s
139 5.513270 5 C px 225 4.843482 8 C s
250 -4.495901 9 C s 168 -4.159145 6 C px
Vector 117 Occ=0.000000D+00 E= 6.694192D-01
MO Center= -9.5D-01, 7.5D-02, 9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.145461 2 C s 47 10.910139 2 C s
311 -6.064255 12 H s 167 -5.574128 6 C s
221 -3.834516 8 C s 81 3.765062 3 C px
250 3.723424 9 C s 163 3.439499 6 C s
82 3.166667 3 C py 279 -3.100827 10 C s
Vector 118 Occ=0.000000D+00 E= 6.770407D-01
MO Center= 1.1D+00, -2.9D-01, 8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.931864 8 C s 254 7.752135 9 C s
47 6.489480 2 C s 22 -5.883841 1 Cl s
196 -5.796747 7 C s 284 -5.217363 10 C px
80 -4.793769 3 C s 139 -4.679264 5 C px
81 -4.362170 3 C px 227 3.865056 8 C py
Vector 119 Occ=0.000000D+00 E= 6.849278D-01
MO Center= 5.2D-01, 4.2D-03, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.315030 2 C s 225 -11.295551 8 C s
139 10.853191 5 C px 80 9.235394 3 C s
279 -7.202183 10 C s 81 6.754416 3 C px
254 -6.299544 9 C s 134 5.814131 5 C s
284 5.651719 10 C px 168 4.678473 6 C px
Vector 120 Occ=0.000000D+00 E= 6.942027D-01
MO Center= 1.1D+00, 3.4D-01, -9.9D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.130542 8 C s 138 10.341460 5 C s
51 -8.431597 2 C s 254 -8.184275 9 C s
256 -7.044194 9 C py 283 -6.646076 10 C s
250 5.931403 9 C s 284 -5.722343 10 C px
139 5.240697 5 C px 192 -5.009125 7 C s
Vector 121 Occ=0.000000D+00 E= 7.040653D-01
MO Center= 1.5D+00, 6.7D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.422772 8 C s 196 -9.933099 7 C s
284 -6.655692 10 C px 254 6.369593 9 C s
81 -5.234972 3 C px 138 4.952613 5 C s
80 -4.730330 3 C s 283 -4.535043 10 C s
51 -4.404205 2 C s 197 -3.996600 7 C px
Vector 122 Occ=0.000000D+00 E= 7.116571D-01
MO Center= -5.4D-01, -6.1D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.366320 3 C s 138 12.422183 5 C s
254 -11.069026 9 C s 6 9.261366 1 Cl s
51 -7.498655 2 C s 196 -6.981883 7 C s
139 6.246415 5 C px 168 5.354470 6 C px
197 4.775751 7 C px 250 4.491224 9 C s
Vector 123 Occ=0.000000D+00 E= 7.242304D-01
MO Center= 1.0D+00, -9.7D-02, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.754500 2 C s 196 9.570547 7 C s
254 -6.796154 9 C s 227 -4.142527 8 C py
138 -3.920958 5 C s 80 -3.803910 3 C s
301 -3.727798 11 H s 139 3.640121 5 C px
255 -3.450458 9 C px 352 -3.457058 16 H s
Vector 124 Occ=0.000000D+00 E= 7.254357D-01
MO Center= 1.0D+00, 7.9D-01, -2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.647241 8 C s 51 -10.829296 2 C s
138 9.541750 5 C s 196 -7.840052 7 C s
283 -6.606934 10 C s 284 -4.865854 10 C px
81 -3.989935 3 C px 82 -3.631448 3 C py
6 3.340554 1 Cl s 76 -3.330976 3 C s
Vector 125 Occ=0.000000D+00 E= 7.364849D-01
MO Center= 1.9D+00, 7.6D-01, -3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.726362 2 C s 192 -10.095815 7 C s
225 -8.035795 8 C s 255 7.549379 9 C px
82 7.224447 3 C py 81 6.973370 3 C px
168 6.789502 6 C px 76 -6.602851 3 C s
163 4.826230 6 C s 227 4.694044 8 C py
Vector 126 Occ=0.000000D+00 E= 7.429347D-01
MO Center= 5.6D-02, -7.8D-03, 4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.411216 2 C s 76 -17.115823 3 C s
138 -16.711914 5 C s 196 12.561852 7 C s
80 -11.209140 3 C s 225 -11.113739 8 C s
47 9.459764 2 C s 134 9.343126 5 C s
22 -8.737815 1 Cl s 279 -8.015414 10 C s
Vector 127 Occ=0.000000D+00 E= 7.616333D-01
MO Center= 6.9D-01, 1.8D-01, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.103207 3 C s 196 -11.202210 7 C s
279 8.988936 10 C s 250 -8.001611 9 C s
138 7.082501 5 C s 134 -6.278757 5 C s
285 -5.842196 10 C py 254 -5.529300 9 C s
168 5.410626 6 C px 163 5.326106 6 C s
Vector 128 Occ=0.000000D+00 E= 7.654332D-01
MO Center= 1.5D+00, 2.7D-01, -3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.702131 2 C s 254 -6.755225 9 C s
81 5.314922 3 C px 139 5.154095 5 C px
167 -3.942563 6 C s 192 -3.927816 7 C s
163 3.671252 6 C s 82 3.536834 3 C py
83 -3.240393 3 C pz 80 2.665270 3 C s
Vector 129 Occ=0.000000D+00 E= 7.782456D-01
MO Center= 1.0D+00, -9.8D-02, -1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -20.081629 7 C s 139 18.893390 5 C px
138 15.543210 5 C s 80 15.010041 3 C s
225 12.345093 8 C s 254 -11.336387 9 C s
51 11.015506 2 C s 167 -10.798608 6 C s
285 -10.244746 10 C py 163 7.058340 6 C s
Vector 130 Occ=0.000000D+00 E= 7.790265D-01
MO Center= 8.0D-01, 5.3D-01, -1.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.711808 8 C s 80 -14.938801 3 C s
254 12.320673 9 C s 284 -8.286711 10 C px
51 -6.695961 2 C s 76 6.620365 3 C s
256 -6.586018 9 C py 81 -6.179504 3 C px
197 -6.036623 7 C px 285 5.612601 10 C py
Vector 131 Occ=0.000000D+00 E= 7.924776D-01
MO Center= 1.5D+00, 1.5D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.461271 8 C s 51 -15.236589 2 C s
221 -12.035641 8 C s 226 -9.447019 8 C px
284 -8.755487 10 C px 254 8.128867 9 C s
139 -8.020286 5 C px 196 -7.499065 7 C s
81 -6.687754 3 C px 250 6.115985 9 C s
Vector 132 Occ=0.000000D+00 E= 7.997151D-01
MO Center= 1.8D+00, -1.2D-01, -4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 43.713138 8 C s 138 23.822969 5 C s
283 -22.589642 10 C s 196 -18.374883 7 C s
221 -18.275025 8 C s 254 -17.604799 9 C s
139 15.235353 5 C px 250 14.128234 9 C s
167 -14.040997 6 C s 256 -12.729303 9 C py
Vector 133 Occ=0.000000D+00 E= 8.021718D-01
MO Center= -4.5D-01, -3.5D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 47.484171 2 C s 167 -13.448834 6 C s
139 13.296378 5 C px 138 -11.412149 5 C s
196 10.907946 7 C s 82 10.765180 3 C py
80 -10.457521 3 C s 22 -10.001779 1 Cl s
81 9.926830 3 C px 54 -7.537775 2 C pz
Vector 134 Occ=0.000000D+00 E= 8.077350D-01
MO Center= 8.7D-01, 9.4D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 29.674441 7 C s 139 -15.233094 5 C px
138 -12.972317 5 C s 167 12.559505 6 C s
225 -10.805631 8 C s 80 -10.459503 3 C s
192 -9.970928 7 C s 227 -8.112885 8 C py
51 -7.974204 2 C s 163 7.897294 6 C s
Vector 135 Occ=0.000000D+00 E= 8.151747D-01
MO Center= 1.3D+00, 4.5D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 24.060982 9 C s 196 -16.133583 7 C s
283 14.246793 10 C s 227 12.028803 8 C py
163 -11.484441 6 C s 256 11.335803 9 C py
225 -10.336660 8 C s 169 -8.349366 6 C py
285 -8.369238 10 C py 139 -8.057171 5 C px
Vector 136 Occ=0.000000D+00 E= 8.216271D-01
MO Center= 1.3D+00, 7.6D-01, -3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 17.375107 9 C s 196 -12.717542 7 C s
192 11.808785 7 C s 227 9.482573 8 C py
256 9.399153 9 C py 139 -8.931151 5 C px
283 8.471499 10 C s 250 -6.951603 9 C s
197 -6.528558 7 C px 225 -6.237461 8 C s
Vector 137 Occ=0.000000D+00 E= 8.303078D-01
MO Center= 1.2D+00, 1.2D+00, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 19.861340 5 C s 80 19.152780 3 C s
254 -19.146387 9 C s 139 15.929893 5 C px
169 14.933078 6 C py 225 14.836635 8 C s
196 -11.561519 7 C s 283 -11.237437 10 C s
226 -10.741315 8 C px 197 8.894816 7 C px
Vector 138 Occ=0.000000D+00 E= 8.329150D-01
MO Center= 1.5D+00, 7.6D-01, -9.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.620561 8 C s 192 6.901680 7 C s
250 -5.665660 9 C s 169 5.121609 6 C py
226 -5.099705 8 C px 196 -4.993146 7 C s
283 -4.709002 10 C s 76 4.191172 3 C s
139 3.953590 5 C px 167 -3.877326 6 C s
Vector 139 Occ=0.000000D+00 E= 8.358983D-01
MO Center= 1.2D+00, 4.5D-01, 6.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.611299 2 C s 225 11.593994 8 C s
139 9.507671 5 C px 167 -8.409586 6 C s
254 -7.634836 9 C s 283 -7.346902 10 C s
169 5.656919 6 C py 226 -5.568949 8 C px
138 5.162095 5 C s 81 4.866594 3 C px
Vector 140 Occ=0.000000D+00 E= 8.592523D-01
MO Center= 1.1D+00, 1.0D-01, 2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.070527 2 C s 279 9.039914 10 C s
76 8.843977 3 C s 221 -6.022576 8 C s
285 -4.765303 10 C py 47 -4.638669 2 C s
22 -4.514113 1 Cl s 167 -3.544195 6 C s
140 3.165196 5 C py 192 -3.170021 7 C s
Vector 141 Occ=0.000000D+00 E= 8.611988D-01
MO Center= 5.2D-01, 4.5D-01, -2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 14.189513 5 C s 76 -9.867202 3 C s
196 8.763931 7 C s 254 -8.788179 9 C s
256 -7.434380 9 C py 225 6.782861 8 C s
163 -6.625768 6 C s 250 6.585001 9 C s
283 -6.614811 10 C s 227 -5.545791 8 C py
Vector 142 Occ=0.000000D+00 E= 8.781977D-01
MO Center= 6.5D-01, 8.0D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.796934 10 C s 134 5.478502 5 C s
192 -4.607104 7 C s 225 3.646984 8 C s
221 -3.492962 8 C s 250 -3.145963 9 C s
251 2.875649 9 C px 51 -2.676948 2 C s
285 -2.590031 10 C py 252 2.389740 9 C py
Vector 143 Occ=0.000000D+00 E= 8.811518D-01
MO Center= 2.7D-01, 7.7D-02, 5.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.880932 7 C s 80 -5.745892 3 C s
138 -4.748824 5 C s 77 3.102664 3 C px
139 -3.012815 5 C px 169 -2.669777 6 C py
255 -2.559867 9 C px 76 2.533200 3 C s
227 -2.481350 8 C py 22 2.318257 1 Cl s
Vector 144 Occ=0.000000D+00 E= 8.969277D-01
MO Center= 1.0D+00, 6.7D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.351487 3 C s 163 -11.904798 6 C s
254 -10.189135 9 C s 138 9.550528 5 C s
279 7.798743 10 C s 51 -6.186635 2 C s
197 5.647303 7 C px 225 -5.452426 8 C s
139 4.542237 5 C px 284 4.275799 10 C px
Vector 145 Occ=0.000000D+00 E= 9.222972D-01
MO Center= 7.0D-01, 1.7D-01, -1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.535416 2 C s 196 5.269430 7 C s
279 -4.513174 10 C s 6 -4.376258 1 Cl s
80 -4.127269 3 C s 134 3.910615 5 C s
221 -3.630651 8 C s 250 2.722448 9 C s
255 -2.571733 9 C px 168 -2.355192 6 C px
Vector 146 Occ=0.000000D+00 E= 9.382666D-01
MO Center= 1.7D+00, 5.3D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -18.610782 7 C s 163 18.025084 6 C s
250 -13.444284 9 C s 221 13.062642 8 C s
134 -12.253267 5 C s 279 11.344178 10 C s
138 -8.846212 5 C s 254 8.844498 9 C s
139 -7.283565 5 C px 80 -7.050329 3 C s
Vector 147 Occ=0.000000D+00 E= 9.459930D-01
MO Center= 7.2D-01, 1.4D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.569176 7 C s 80 -7.695038 3 C s
192 -7.480279 7 C s 139 -6.876061 5 C px
138 -6.469402 5 C s 136 -6.190697 5 C py
163 5.231979 6 C s 47 5.118427 2 C s
279 -4.705744 10 C s 223 4.143038 8 C py
Vector 148 Occ=0.000000D+00 E= 9.556442D-01
MO Center= 6.6D-02, -1.9D-02, 2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 15.422757 2 C s 51 -14.625190 2 C s
80 -14.132920 3 C s 163 -11.918483 6 C s
139 -10.164399 5 C px 225 9.080985 8 C s
196 8.715467 7 C s 134 8.420143 5 C s
135 7.705724 5 C px 81 -7.403483 3 C px
Vector 149 Occ=0.000000D+00 E= 9.648868D-01
MO Center= 7.4D-01, 1.9D-01, -2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.203168 7 C s 254 6.208160 9 C s
221 -5.430525 8 C s 47 5.393222 2 C s
163 -4.999056 6 C s 80 -4.712924 3 C s
225 4.266842 8 C s 279 -4.120967 10 C s
135 3.681513 5 C px 165 3.564296 6 C py
Vector 150 Occ=0.000000D+00 E= 9.742772D-01
MO Center= 7.7D-01, 2.8D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 11.910366 9 C s 223 -7.572440 8 C py
139 -7.161860 5 C px 193 7.092056 7 C px
164 6.183733 6 C px 196 -6.017845 7 C s
136 5.950315 5 C py 251 -5.742724 9 C px
227 5.208839 8 C py 6 -4.714959 1 Cl s
Vector 151 Occ=0.000000D+00 E= 9.895842D-01
MO Center= 5.7D-01, -1.1D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.949963 8 C s 47 6.368061 2 C s
76 -4.404742 3 C s 167 -4.369447 6 C s
80 -4.107559 3 C s 283 -4.095499 10 C s
51 4.043554 2 C s 6 -3.823433 1 Cl s
250 -3.199584 9 C s 82 3.151932 3 C py
Vector 152 Occ=0.000000D+00 E= 1.015402D+00
MO Center= 4.1D-01, 3.1D-01, 6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.882398 10 C s 192 -8.950167 7 C s
136 7.708469 5 C py 221 6.770581 8 C s
134 -5.742228 5 C s 164 5.228038 6 C px
280 -4.359800 10 C px 47 3.628280 2 C s
250 -3.543878 9 C s 80 3.070282 3 C s
Vector 153 Occ=0.000000D+00 E= 1.024809D+00
MO Center= 9.1D-01, 2.1D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.862345 2 C s 163 -7.782541 6 C s
192 7.458089 7 C s 225 -5.435379 8 C s
139 5.023238 5 C px 81 4.475295 3 C px
254 -4.161959 9 C s 47 -4.080562 2 C s
250 4.043425 9 C s 222 3.745884 8 C px
Vector 154 Occ=0.000000D+00 E= 1.027179D+00
MO Center= 7.1D-01, 3.7D-01, -3.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.319545 6 C s 47 10.564150 2 C s
134 -9.967004 5 C s 136 -9.304435 5 C py
192 -6.998635 7 C s 165 -6.848992 6 C py
51 -6.761357 2 C s 221 6.301119 8 C s
280 5.816554 10 C px 250 -4.974766 9 C s
Vector 155 Occ=0.000000D+00 E= 1.078311D+00
MO Center= 1.8D-01, -5.8D-02, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.526440 5 C s 76 -8.367623 3 C s
51 -6.594950 2 C s 225 4.273565 8 C s
77 -4.066550 3 C px 196 -4.086112 7 C s
138 3.655004 5 C s 254 3.343570 9 C s
47 3.322544 2 C s 285 -3.230027 10 C py
Vector 156 Occ=0.000000D+00 E= 1.098188D+00
MO Center= 2.7D-01, 1.1D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -6.111325 3 C s 78 6.068747 3 C py
136 -5.706370 5 C py 254 5.547183 9 C s
139 -5.345471 5 C px 109 -5.164010 4 O s
163 4.683092 6 C s 51 3.985015 2 C s
138 -3.833776 5 C s 225 3.510670 8 C s
Vector 157 Occ=0.000000D+00 E= 1.126465D+00
MO Center= 2.5D-01, 1.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.922264 6 C s 134 -9.587438 5 C s
47 8.724142 2 C s 192 -8.619367 7 C s
136 -8.174952 5 C py 221 7.511281 8 C s
139 6.386965 5 C px 78 6.077201 3 C py
51 5.939059 2 C s 254 -5.666066 9 C s
Vector 158 Occ=0.000000D+00 E= 1.152602D+00
MO Center= 2.3D-01, -1.9D-01, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.470955 9 C s 135 7.230420 5 C px
221 -6.703180 8 C s 163 -6.329778 6 C s
279 -6.125572 10 C s 77 5.857252 3 C px
192 5.198981 7 C s 280 -3.860003 10 C px
105 3.802595 4 O s 47 3.746632 2 C s
Vector 159 Occ=0.000000D+00 E= 1.159241D+00
MO Center= 4.5D-01, 3.1D-01, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.327991 9 C s 80 -6.103748 3 C s
279 5.237721 10 C s 192 -5.183356 7 C s
139 -5.112379 5 C px 221 4.374135 8 C s
138 -4.028528 5 C s 250 -3.671145 9 C s
163 3.633399 6 C s 105 3.510339 4 O s
Vector 160 Occ=0.000000D+00 E= 1.165608D+00
MO Center= 1.3D+00, 1.1D-01, 9.8D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 23.633697 9 C s 279 -21.628333 10 C s
221 -19.516110 8 C s 192 16.294198 7 C s
134 12.813111 5 C s 163 -11.103882 6 C s
252 9.768678 9 C py 222 8.904142 8 C px
281 -8.457657 10 C py 135 8.296189 5 C px
Vector 161 Occ=0.000000D+00 E= 1.177665D+00
MO Center= 6.3D-02, -1.6D-02, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.314421 10 C s 136 12.035742 5 C py
221 11.804113 8 C s 250 -10.515151 9 C s
134 -9.822159 5 C s 80 -8.905914 3 C s
281 8.026905 10 C py 252 -7.149037 9 C py
76 7.072044 3 C s 138 -6.791629 5 C s
Vector 162 Occ=0.000000D+00 E= 1.206704D+00
MO Center= 2.5D-01, 3.4D-01, 2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.093979 9 C s 139 -6.900920 5 C px
80 -6.661499 3 C s 138 -6.337498 5 C s
76 -5.995246 3 C s 135 -5.758205 5 C px
163 4.878665 6 C s 164 4.876983 6 C px
279 4.498368 10 C s 169 -4.027564 6 C py
Vector 163 Occ=0.000000D+00 E= 1.206962D+00
MO Center= 1.2D+00, -1.9D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.152494 9 C s 139 -6.298102 5 C px
51 -4.901853 2 C s 163 4.924925 6 C s
80 -4.399740 3 C s 76 -4.138353 3 C s
135 -4.058260 5 C px 134 3.735938 5 C s
280 3.240450 10 C px 138 -2.865394 5 C s
Vector 164 Occ=0.000000D+00 E= 1.219523D+00
MO Center= -1.1D-01, 7.0D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.170022 9 C s 76 8.388757 3 C s
192 6.817075 7 C s 225 6.378904 8 C s
279 -5.794886 10 C s 163 -5.709736 6 C s
135 5.178187 5 C px 51 4.759585 2 C s
134 4.419040 5 C s 47 -4.189905 2 C s
Vector 165 Occ=0.000000D+00 E= 1.244764D+00
MO Center= 1.3D+00, 7.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.007356 5 C s 51 5.411750 2 C s
225 5.042214 8 C s 221 -4.304614 8 C s
76 -4.018257 3 C s 279 -3.874458 10 C s
167 -3.454418 6 C s 163 -3.311715 6 C s
82 3.216511 3 C py 139 3.138432 5 C px
Vector 166 Occ=0.000000D+00 E= 1.246095D+00
MO Center= -3.3D-01, 8.7D-01, 6.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -10.934221 10 C s 134 10.751096 5 C s
192 9.777917 7 C s 135 9.536920 5 C px
163 -9.528887 6 C s 250 9.413125 9 C s
47 -7.852776 2 C s 281 -6.429561 10 C py
76 5.978779 3 C s 80 -5.673713 3 C s
Vector 167 Occ=0.000000D+00 E= 1.253409D+00
MO Center= 8.0D-01, 9.6D-02, 1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -19.279411 6 C s 134 17.683638 5 C s
279 -14.961068 10 C s 192 14.877431 7 C s
221 -14.638327 8 C s 135 10.152657 5 C px
51 10.042792 2 C s 139 9.518245 5 C px
250 9.000494 9 C s 281 -8.151062 10 C py
Vector 168 Occ=0.000000D+00 E= 1.258595D+00
MO Center= 1.4D-01, 2.3D-01, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.887274 5 C s 163 -9.645269 6 C s
192 7.334239 7 C s 76 -5.401846 3 C s
225 5.373277 8 C s 165 4.575435 6 C py
221 -4.021701 8 C s 250 3.900960 9 C s
47 3.673259 2 C s 77 -3.208292 3 C px
Vector 169 Occ=0.000000D+00 E= 1.269540D+00
MO Center= 8.2D-01, 3.2D-01, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.837180 10 C s 134 -10.332706 5 C s
250 -9.504395 9 C s 135 -8.660021 5 C px
221 8.073555 8 C s 281 7.548563 10 C py
225 -5.841015 8 C s 47 -4.381363 2 C s
251 4.005287 9 C px 163 3.593692 6 C s
Vector 170 Occ=0.000000D+00 E= 1.287491D+00
MO Center= -2.9D-01, 1.8D-01, 4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.098582 2 C s 250 8.336644 9 C s
76 -7.302681 3 C s 51 -7.140659 2 C s
78 7.120984 3 C py 105 -7.136698 4 O s
136 -5.465833 5 C py 192 4.846924 7 C s
279 -4.476656 10 C s 82 -4.402206 3 C py
Vector 171 Occ=0.000000D+00 E= 1.298180D+00
MO Center= -5.9D-01, 2.7D-01, 4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -18.281670 10 C s 134 16.975153 5 C s
250 13.583279 9 C s 221 -11.777757 8 C s
192 10.326052 7 C s 163 -10.029345 6 C s
281 -7.998770 10 C py 196 -6.847621 7 C s
225 6.560943 8 C s 135 6.181986 5 C px
Vector 172 Occ=0.000000D+00 E= 1.315222D+00
MO Center= -4.7D-01, 3.9D-01, 3.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.991768 9 C s 192 5.170979 7 C s
51 -4.880610 2 C s 80 4.840651 3 C s
163 -4.547669 6 C s 138 4.444485 5 C s
279 -4.352675 10 C s 196 -3.987028 7 C s
76 -3.737412 3 C s 164 -3.664621 6 C px
Vector 173 Occ=0.000000D+00 E= 1.322262D+00
MO Center= -7.0D-01, 4.1D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.333452 2 C s 279 -7.160015 10 C s
47 6.899520 2 C s 134 6.913971 5 C s
81 6.314868 3 C px 225 -5.678362 8 C s
83 -5.257225 3 C pz 167 -4.985419 6 C s
82 4.932961 3 C py 281 -4.345799 10 C py
Vector 174 Occ=0.000000D+00 E= 1.338898D+00
MO Center= 1.9D+00, 4.8D-01, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.138364 10 C s 76 7.639337 3 C s
225 5.547832 8 C s 80 -4.779729 3 C s
192 -4.496992 7 C s 223 -3.912024 8 C py
250 -3.766293 9 C s 281 3.742444 10 C py
134 -3.352712 5 C s 77 3.248343 3 C px
Vector 175 Occ=0.000000D+00 E= 1.347061D+00
MO Center= 5.3D-01, 6.8D-01, 2.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 13.318774 7 C s 279 -10.323020 10 C s
76 8.099127 3 C s 135 6.973773 5 C px
47 5.635825 2 C s 221 -5.623953 8 C s
164 -5.372945 6 C px 196 -4.753742 7 C s
223 -3.784427 8 C py 283 3.671319 10 C s
Vector 176 Occ=0.000000D+00 E= 1.365858D+00
MO Center= 5.4D-01, 7.1D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.946720 5 C s 80 -7.851007 3 C s
76 -7.097047 3 C s 139 -6.911322 5 C px
163 6.731597 6 C s 279 6.441776 10 C s
254 6.044162 9 C s 135 -5.643989 5 C px
77 -5.355023 3 C px 164 5.072548 6 C px
Vector 177 Occ=0.000000D+00 E= 1.371968D+00
MO Center= 1.4D+00, 7.7D-02, -1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.921944 10 C s 192 -7.885770 7 C s
223 7.209429 8 C py 251 6.616167 9 C px
196 6.243801 7 C s 254 -4.539821 9 C s
252 3.997026 9 C py 47 3.858720 2 C s
105 -3.752070 4 O s 165 -3.759095 6 C py
Vector 178 Occ=0.000000D+00 E= 1.387438D+00
MO Center= -3.6D-01, 2.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.727224 2 C s 163 6.663252 6 C s
78 6.260624 3 C py 138 -5.769704 5 C s
47 5.728650 2 C s 80 -5.373159 3 C s
192 -5.044701 7 C s 250 -4.887356 9 C s
136 -4.512805 5 C py 134 4.477073 5 C s
Vector 179 Occ=0.000000D+00 E= 1.395096D+00
MO Center= 5.3D-02, 3.7D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 16.395785 3 C s 225 11.063200 8 C s
163 -8.574154 6 C s 134 -8.199665 5 C s
221 7.747326 8 C s 51 -7.681431 2 C s
135 6.794832 5 C px 192 -6.371090 7 C s
283 -5.539457 10 C s 77 5.241097 3 C px
Vector 180 Occ=0.000000D+00 E= 1.401324D+00
MO Center= -2.4D-01, 7.8D-01, 3.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.128931 2 C s 76 -11.810085 3 C s
81 7.422789 3 C px 82 6.080019 3 C py
135 -5.569668 5 C px 225 -4.965389 8 C s
138 -4.604634 5 C s 167 -4.522165 6 C s
77 -4.076044 3 C px 192 3.954883 7 C s
Vector 181 Occ=0.000000D+00 E= 1.429127D+00
MO Center= 2.8D-01, -8.6D-02, 3.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.298727 7 C s 225 -7.584358 8 C s
251 -5.707093 9 C px 280 -5.142115 10 C px
279 -4.757417 10 C s 163 -4.649713 6 C s
250 4.296145 9 C s 283 3.795936 10 C s
223 -3.390926 8 C py 164 -3.229649 6 C px
Vector 182 Occ=0.000000D+00 E= 1.448279D+00
MO Center= 1.4D+00, -1.3D-01, -7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.299535 9 C s 280 -7.058501 10 C px
225 -6.476841 8 C s 51 5.432389 2 C s
196 5.295572 7 C s 136 4.771711 5 C py
76 -4.745084 3 C s 251 -4.709872 9 C px
138 -3.317113 5 C s 279 -3.026049 10 C s
Vector 183 Occ=0.000000D+00 E= 1.452151D+00
MO Center= 5.3D-01, 4.8D-03, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.634117 5 C s 279 -9.152095 10 C s
163 -7.802347 6 C s 105 -5.918744 4 O s
76 5.592003 3 C s 280 -4.733614 10 C px
250 4.612429 9 C s 251 -4.485175 9 C px
254 3.661671 9 C s 80 -3.620672 3 C s
Vector 184 Occ=0.000000D+00 E= 1.469702D+00
MO Center= 5.0D-01, 2.4D-01, 8.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.692259 3 C s 163 -7.947114 6 C s
254 -7.192172 9 C s 139 5.937215 5 C px
138 5.448288 5 C s 192 4.722230 7 C s
135 4.096692 5 C px 279 3.763040 10 C s
134 -3.720680 5 C s 81 3.575996 3 C px
Vector 185 Occ=0.000000D+00 E= 1.474038D+00
MO Center= 1.1D+00, 2.8D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.314201 10 C s 134 -8.970890 5 C s
51 5.213130 2 C s 80 5.226806 3 C s
139 5.199991 5 C px 254 -5.118788 9 C s
250 -4.940806 9 C s 105 4.723181 4 O s
163 -4.675676 6 C s 225 4.580864 8 C s
Vector 186 Occ=0.000000D+00 E= 1.490671D+00
MO Center= 1.3D+00, 1.4D-01, 2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.246918 5 C s 225 -8.617096 8 C s
279 -7.546614 10 C s 196 5.532330 7 C s
139 -5.356407 5 C px 138 -4.538526 5 C s
51 -4.346791 2 C s 163 4.192076 6 C s
136 -4.165621 5 C py 192 -4.083486 7 C s
Vector 187 Occ=0.000000D+00 E= 1.494926D+00
MO Center= 9.2D-01, 6.0D-02, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.386548 10 C s 250 -7.650209 9 C s
105 6.676788 4 O s 251 5.749303 9 C px
280 5.019311 10 C px 196 4.824644 7 C s
51 3.987794 2 C s 138 -3.576249 5 C s
78 -3.378923 3 C py 47 -3.225752 2 C s
Vector 188 Occ=0.000000D+00 E= 1.512871D+00
MO Center= 1.2D+00, -7.2D-02, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.864812 9 C s 279 -13.877688 10 C s
192 -9.390334 7 C s 80 7.969068 3 C s
254 -7.423537 9 C s 138 6.006047 5 C s
275 5.054041 10 C s 105 4.575899 4 O s
285 -4.234605 10 C py 296 4.070401 10 C dyy
Vector 189 Occ=0.000000D+00 E= 1.519940D+00
MO Center= 6.9D-01, 3.0D-01, 3.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.118216 5 C s 250 -7.838959 9 C s
280 4.856902 10 C px 51 -4.677419 2 C s
254 4.622430 9 C s 139 -4.527306 5 C px
251 3.321992 9 C px 136 -3.266007 5 C py
80 -2.911927 3 C s 81 -2.910333 3 C px
Vector 190 Occ=0.000000D+00 E= 1.530345D+00
MO Center= 6.8D-01, 2.0D-01, 1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.234701 8 C s 250 11.096430 9 C s
221 -8.988240 8 C s 192 -5.798420 7 C s
223 5.696081 8 C py 279 5.433121 10 C s
252 5.399851 9 C py 283 -5.227852 10 C s
105 -4.751020 4 O s 51 -4.635731 2 C s
Vector 191 Occ=0.000000D+00 E= 1.540143D+00
MO Center= 1.0D+00, 5.6D-01, -8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 11.100438 3 C s 134 -10.419502 5 C s
221 -10.409182 8 C s 250 8.252873 9 C s
163 7.626166 6 C s 252 5.279091 9 C py
225 4.771133 8 C s 136 -4.574635 5 C py
135 3.570954 5 C px 222 3.478206 8 C px
Vector 192 Occ=0.000000D+00 E= 1.551286D+00
MO Center= 1.2D+00, 2.1D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.695701 5 C s 163 -9.582728 6 C s
192 -8.732920 7 C s 136 7.412705 5 C py
225 -5.787966 8 C s 279 5.357445 10 C s
165 4.996426 6 C py 285 -4.252050 10 C py
105 4.198687 4 O s 255 3.800428 9 C px
Vector 193 Occ=0.000000D+00 E= 1.554575D+00
MO Center= 1.7D+00, 9.9D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.014528 5 C s 139 -6.327549 5 C px
51 -6.004244 2 C s 225 -5.823531 8 C s
136 3.731790 5 C py 138 -3.723129 5 C s
250 -3.107032 9 C s 254 3.095309 9 C s
256 3.070466 9 C py 167 2.935059 6 C s
Vector 194 Occ=0.000000D+00 E= 1.565533D+00
MO Center= 8.5D-01, 3.1D-01, 1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.093529 8 C s 250 -5.404140 9 C s
252 -3.233649 9 C py 51 -2.745867 2 C s
223 -2.381699 8 C py 281 2.010125 10 C py
6 1.821609 1 Cl s 136 1.811355 5 C py
76 1.758627 3 C s 196 -1.699368 7 C s
Vector 195 Occ=0.000000D+00 E= 1.574353D+00
MO Center= 1.3D+00, 4.4D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 13.033187 8 C s 80 -7.596547 3 C s
254 7.378550 9 C s 139 -6.721207 5 C px
51 -5.617361 2 C s 138 -5.194558 5 C s
169 -5.058175 6 C py 192 -5.064347 7 C s
285 4.633769 10 C py 196 4.515375 7 C s
Vector 196 Occ=0.000000D+00 E= 1.577190D+00
MO Center= 7.7D-01, 6.7D-01, 9.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.358834 2 C s 80 -9.423517 3 C s
279 8.561735 10 C s 136 8.264084 5 C py
164 7.914402 6 C px 138 -7.125505 5 C s
193 6.775262 7 C px 254 5.691141 9 C s
223 -5.185085 8 C py 225 5.109895 8 C s
Vector 197 Occ=0.000000D+00 E= 1.599764D+00
MO Center= 6.8D-01, 1.7D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.338798 9 C s 136 7.555112 5 C py
280 -7.260061 10 C px 223 -6.975102 8 C py
251 -6.976924 9 C px 196 -5.705315 7 C s
250 5.597088 9 C s 281 5.581314 10 C py
135 -5.398019 5 C px 193 5.329810 7 C px
Vector 198 Occ=0.000000D+00 E= 1.623487D+00
MO Center= 2.0D-02, -1.2D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.824556 10 C s 51 10.826667 2 C s
134 -9.427577 5 C s 136 8.283191 5 C py
281 6.409335 10 C py 250 -6.186563 9 C s
196 4.385693 7 C s 225 4.272009 8 C s
22 -4.136966 1 Cl s 76 4.082854 3 C s
Vector 199 Occ=0.000000D+00 E= 1.646886D+00
MO Center= 2.0D-01, 2.5D-01, 4.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.767744 7 C s 47 -9.903123 2 C s
51 -9.868958 2 C s 221 -9.201520 8 C s
76 7.220667 3 C s 254 -6.363217 9 C s
163 -6.039662 6 C s 138 5.813710 5 C s
80 4.735306 3 C s 250 4.442535 9 C s
Vector 200 Occ=0.000000D+00 E= 1.653965D+00
MO Center= 7.8D-01, 5.8D-01, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -10.832140 7 C s 163 10.565660 6 C s
136 -7.096956 5 C py 134 -6.733419 5 C s
225 -6.703482 8 C s 165 -5.807023 6 C py
105 -4.825954 4 O s 47 -4.358692 2 C s
78 4.251414 3 C py 250 -3.142137 9 C s
Vector 201 Occ=0.000000D+00 E= 1.659613D+00
MO Center= -1.0D-01, -4.3D-02, 5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.983556 2 C s 134 20.036713 5 C s
279 -18.119461 10 C s 192 13.288843 7 C s
80 -10.716931 3 C s 163 -10.477598 6 C s
250 9.592414 9 C s 221 -9.190064 8 C s
136 -8.877449 5 C py 138 -8.162747 5 C s
Vector 202 Occ=0.000000D+00 E= 1.694876D+00
MO Center= 2.4D+00, -4.9D-02, -5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.745668 8 C s 138 15.959133 5 C s
250 15.324575 9 C s 283 -15.232497 10 C s
221 -15.008130 8 C s 139 13.294652 5 C px
254 -13.083704 9 C s 196 -11.072169 7 C s
256 -10.677824 9 C py 226 -9.890584 8 C px
Vector 203 Occ=0.000000D+00 E= 1.699703D+00
MO Center= 9.8D-01, 3.0D-01, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.647822 10 C s 250 -7.841282 9 C s
134 -7.119003 5 C s 47 6.224553 2 C s
254 6.255653 9 C s 225 -6.174430 8 C s
221 5.042689 8 C s 283 5.020733 10 C s
192 -4.707945 7 C s 256 4.443740 9 C py
Vector 204 Occ=0.000000D+00 E= 1.705382D+00
MO Center= 1.3D+00, 1.3D+00, -6.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 25.307388 6 C s 192 -22.787042 7 C s
51 21.979154 2 C s 221 17.855244 8 C s
254 -13.291738 9 C s 196 12.107967 7 C s
134 -11.924264 5 C s 139 9.268891 5 C px
250 -8.441168 9 C s 81 7.226627 3 C px
Vector 205 Occ=0.000000D+00 E= 1.713507D+00
MO Center= 1.2D+00, -1.2D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 22.287494 7 C s 279 -15.839271 10 C s
134 11.515932 5 C s 250 9.801536 9 C s
225 -9.370055 8 C s 138 -9.144575 5 C s
285 7.810717 10 C py 139 -7.492768 5 C px
80 -7.040141 3 C s 167 6.921023 6 C s
Vector 206 Occ=0.000000D+00 E= 1.743273D+00
MO Center= -9.0D-01, 3.4D-01, 4.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 17.048274 2 C s 138 9.710785 5 C s
135 8.415723 5 C px 225 7.613494 8 C s
51 -7.341893 2 C s 80 6.658210 3 C s
43 -6.423788 2 C s 196 -6.142382 7 C s
77 5.389940 3 C px 163 -5.136392 6 C s
Vector 207 Occ=0.000000D+00 E= 1.778822D+00
MO Center= 1.1D+00, 5.8D-01, -9.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.440620 3 C s 134 -5.635809 5 C s
163 4.600154 6 C s 47 -3.376142 2 C s
250 -2.710185 9 C s 72 -2.466293 3 C s
93 -2.395358 3 C dyy 152 2.405910 5 C dyz
239 -2.305202 8 C dyz 136 -2.135855 5 C py
Vector 208 Occ=0.000000D+00 E= 1.797161D+00
MO Center= -3.2D-02, 9.9D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.795696 2 C s 163 4.946197 6 C s
279 -4.238467 10 C s 196 4.139136 7 C s
136 -3.923429 5 C py 221 -3.717972 8 C s
77 3.519737 3 C px 139 -3.322812 5 C px
80 -3.142612 3 C s 134 -3.087531 5 C s
Vector 209 Occ=0.000000D+00 E= 1.854979D+00
MO Center= 1.8D+00, 1.0D+00, -3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.617666 5 C s 221 -6.067772 8 C s
76 -4.504890 3 C s 225 3.897642 8 C s
226 -3.607529 8 C px 77 -3.525782 3 C px
165 3.451807 6 C py 330 3.099923 14 H s
163 2.958657 6 C s 251 -2.845171 9 C px
Vector 210 Occ=0.000000D+00 E= 1.890639D+00
MO Center= 6.1D-01, 2.2D-01, 4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.442252 5 C s 279 -7.625950 10 C s
250 7.294171 9 C s 163 -6.694406 6 C s
281 -4.376262 10 C py 192 3.352540 7 C s
221 -2.912219 8 C s 80 2.791955 3 C s
138 2.804963 5 C s 135 2.530982 5 C px
Vector 211 Occ=0.000000D+00 E= 1.906449D+00
MO Center= -4.9D-01, -5.2D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.097700 1 Cl s 254 5.552508 9 C s
47 -4.751579 2 C s 22 -4.566302 1 Cl s
37 -3.784499 1 Cl dzz 32 -3.661320 1 Cl dxx
35 -3.674183 1 Cl dyy 225 -3.494129 8 C s
196 -3.082817 7 C s 139 -3.058491 5 C px
Vector 212 Occ=0.000000D+00 E= 1.919945D+00
MO Center= 6.9D-02, 3.2D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.760283 1 Cl s 163 -4.628894 6 C s
225 -3.710528 8 C s 47 -3.476224 2 C s
22 -3.317179 1 Cl s 51 2.938735 2 C s
193 -2.588672 7 C px 76 -2.560183 3 C s
37 -2.518192 1 Cl dzz 32 -2.344830 1 Cl dxx
Vector 213 Occ=0.000000D+00 E= 1.958606D+00
MO Center= 1.1D+00, 6.9D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.701143 13 H s 279 3.646759 10 C s
340 -3.576425 15 H s 265 -3.480837 9 C dxy
164 3.462887 6 C px 136 3.419042 5 C py
254 3.362769 9 C s 180 -3.230106 6 C dyy
80 -3.077946 3 C s 330 3.019917 14 H s
Vector 214 Occ=0.000000D+00 E= 1.972092D+00
MO Center= -4.8D-01, 2.8D-01, 9.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.723153 1 Cl s 279 4.806966 10 C s
250 -3.117123 9 C s 51 -3.043567 2 C s
22 -2.534693 1 Cl s 35 -2.420659 1 Cl dyy
80 2.389280 3 C s 32 -2.351145 1 Cl dxx
76 -2.303008 3 C s 281 2.307851 10 C py
Vector 215 Occ=0.000000D+00 E= 2.030573D+00
MO Center= -7.7D-01, 8.2D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.816443 2 C s 6 -5.783464 1 Cl s
43 -4.237920 2 C s 90 3.450451 3 C dxx
105 -3.407973 4 O s 72 2.663532 3 C s
66 -2.635691 2 C dzz 61 -2.573653 2 C dxx
93 2.571619 3 C dyy 196 2.403646 7 C s
Vector 216 Occ=0.000000D+00 E= 2.111787D+00
MO Center= 2.2D+00, -1.2D-01, -4.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.474298 8 C s 223 -4.113604 8 C py
251 -3.790639 9 C px 136 3.340705 5 C py
252 -3.154513 9 C py 238 3.131011 8 C dyy
193 3.078070 7 C px 164 2.939854 6 C px
264 -2.926866 9 C dxx 135 2.723805 5 C px
Vector 217 Occ=0.000000D+00 E= 2.157681D+00
MO Center= 1.5D+00, -1.9D-01, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.272194 9 C s 51 4.644857 2 C s
265 4.561951 9 C dxy 279 -4.065065 10 C s
294 4.022095 10 C dxy 236 3.077290 8 C dxy
135 2.854747 5 C px 280 -2.831376 10 C px
221 -2.534800 8 C s 134 -2.348468 5 C s
Vector 218 Occ=0.000000D+00 E= 2.189884D+00
MO Center= 2.1D-01, 7.5D-01, 4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.612576 5 C dyy 279 -4.179602 10 C s
265 3.767650 9 C dxy 294 3.360032 10 C dxy
293 -3.219542 10 C dxx 250 3.094287 9 C s
134 2.896023 5 C s 136 -2.891953 5 C py
275 -2.896659 10 C s 177 -2.857674 6 C dxx
Vector 219 Occ=0.000000D+00 E= 2.213265D+00
MO Center= -1.5D-01, 4.9D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.865426 5 C dxy 76 -4.124089 3 C s
91 4.069797 3 C dxy 47 3.657644 2 C s
279 -3.338917 10 C s 80 -3.271620 3 C s
196 3.264823 7 C s 134 3.161200 5 C s
177 2.559248 6 C dxx 275 2.298032 10 C s
Vector 220 Occ=0.000000D+00 E= 2.260638D+00
MO Center= 1.0D+00, 1.2D+00, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 4.952843 7 C dxy 178 4.901578 6 C dxy
192 -4.727822 7 C s 238 4.279343 8 C dyy
206 -3.931259 7 C dxx 51 -3.453362 2 C s
221 3.379142 8 C s 265 -2.958876 9 C dxy
279 2.522263 10 C s 250 -2.426181 9 C s
Vector 221 Occ=0.000000D+00 E= 2.300743D+00
MO Center= 7.5D-01, 7.0D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.844031 3 C s 296 -5.262866 10 C dyy
148 5.162802 5 C dxx 159 -5.136235 6 C s
275 -5.160244 10 C s 130 5.047178 5 C s
192 5.060052 7 C s 350 4.927021 16 H s
151 4.517173 5 C dyy 180 -4.506416 6 C dyy
Vector 222 Occ=0.000000D+00 E= 2.379582D+00
MO Center= 7.3D-01, 3.0D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.870517 6 C dxy 320 4.772598 13 H s
51 -4.399622 2 C s 151 -4.358521 5 C dyy
217 4.354461 8 C s 246 -4.123690 9 C s
148 4.074340 5 C dxx 225 4.016232 8 C s
294 -3.885064 10 C dxy 235 3.814732 8 C dxx
Vector 223 Occ=0.000000D+00 E= 2.420715D+00
MO Center= -2.2D+00, -1.7D+00, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.240006 8 C s 250 -1.902790 9 C s
51 1.887226 2 C s 139 1.781480 5 C px
17 -1.761284 1 Cl py 196 -1.754521 7 C s
279 1.673109 10 C s 163 -1.630266 6 C s
14 1.562076 1 Cl py 22 1.477602 1 Cl s
Vector 224 Occ=0.000000D+00 E= 2.458305D+00
MO Center= -1.9D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.259271 9 C dyy 246 2.212987 9 C s
47 2.155224 2 C s 250 -2.032989 9 C s
340 -1.940151 15 H s 217 -1.846807 8 C s
235 -1.796577 8 C dxx 221 1.781653 8 C s
225 -1.705709 8 C s 135 1.606611 5 C px
Vector 225 Occ=0.000000D+00 E= 2.478981D+00
MO Center= 1.1D+00, 8.1D-02, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 11.144339 15 H s 265 10.717467 9 C dxy
350 -9.640777 16 H s 294 9.302313 10 C dxy
267 -7.982843 9 C dyy 250 7.777083 9 C s
296 7.741054 10 C dyy 279 -7.286824 10 C s
330 -6.345152 14 H s 235 6.197015 8 C dxx
Vector 226 Occ=0.000000D+00 E= 2.524457D+00
MO Center= -2.1D+00, -1.5D+00, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.554526 2 C s 76 -5.513271 3 C s
47 3.623024 2 C s 134 3.335800 5 C s
225 -3.021763 8 C s 81 2.620389 3 C px
167 -2.310039 6 C s 340 2.027146 15 H s
350 -2.030535 16 H s 82 1.996523 3 C py
Vector 227 Occ=0.000000D+00 E= 2.552471D+00
MO Center= -2.2D+00, -1.6D+00, -8.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.822669 3 C s 279 3.987435 10 C s
47 -3.477263 2 C s 254 -3.104054 9 C s
225 -2.977343 8 C s 250 -2.430582 9 C s
138 2.394648 5 C s 284 2.101256 10 C px
77 -1.943757 3 C px 285 -1.942552 10 C py
Vector 228 Occ=0.000000D+00 E= 2.560892D+00
MO Center= -2.1D+00, -1.6D+00, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.244140 8 C s 22 1.676746 1 Cl s
47 1.674934 2 C s 50 -1.647186 2 C pz
151 1.316709 5 C dyy 54 1.268052 2 C pz
77 1.216326 3 C px 17 -1.109238 1 Cl py
80 -1.059748 3 C s 16 -1.040141 1 Cl px
Vector 229 Occ=0.000000D+00 E= 2.622408D+00
MO Center= -1.3D+00, 8.8D-02, 3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.379295 2 C s 279 4.352410 10 C s
149 -4.093293 5 C dxy 250 -3.757330 9 C s
81 3.514758 3 C px 91 -3.304873 3 C dxy
296 -2.880774 10 C dyy 275 -2.820720 10 C s
350 2.481587 16 H s 105 2.373520 4 O s
Vector 230 Occ=0.000000D+00 E= 2.650050D+00
MO Center= -1.9D+00, -1.2D+00, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.428931 2 C s 80 -5.104048 3 C s
138 -4.164487 5 C s 134 3.201846 5 C s
196 2.572997 7 C s 254 2.516142 9 C s
76 -2.460679 3 C s 91 -2.427349 3 C dxy
105 -2.426030 4 O s 78 2.179336 3 C py
Vector 231 Occ=0.000000D+00 E= 2.679169D+00
MO Center= -1.9D+00, -1.1D+00, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.111443 5 C s 279 -4.018650 10 C s
138 3.338831 5 C s 80 3.154125 3 C s
196 -3.103346 7 C s 136 -2.760569 5 C py
78 2.470747 3 C py 149 2.450872 5 C dxy
350 -2.379047 16 H s 275 2.344759 10 C s
Vector 232 Occ=0.000000D+00 E= 2.731848D+00
MO Center= -1.6D+00, 9.3D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.470230 4 O s 78 -5.453466 3 C py
107 -4.627770 4 O py 47 -4.327985 2 C s
51 -4.349581 2 C s 109 3.650480 4 O s
91 3.414444 3 C dxy 134 -3.225830 5 C s
77 3.104670 3 C px 72 -2.968587 3 C s
Vector 233 Occ=0.000000D+00 E= 2.813694D+00
MO Center= 8.4D-01, 2.0D-02, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.843508 1 Cl s 105 -2.022872 4 O s
78 1.621989 3 C py 51 -1.569734 2 C s
76 -1.568298 3 C s 134 1.508501 5 C s
254 1.511938 9 C s 279 -1.215640 10 C s
300 -1.163488 11 H s 48 1.060526 2 C px
Vector 234 Occ=0.000000D+00 E= 2.826734D+00
MO Center= -8.5D-01, -8.1D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.802008 1 Cl s 51 -3.410379 2 C s
196 -2.640583 7 C s 105 -2.591278 4 O s
138 1.999755 5 C s 225 1.978537 8 C s
22 1.677508 1 Cl s 302 1.480583 11 H s
50 1.459366 2 C pz 78 1.412599 3 C py
Vector 235 Occ=0.000000D+00 E= 2.941967D+00
MO Center= -2.2D-01, -1.2D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.014340 2 C s 300 -2.625264 11 H s
225 -2.538567 8 C s 51 -2.442246 2 C s
80 2.436119 3 C s 279 2.390018 10 C s
76 -2.287750 3 C s 6 -2.148694 1 Cl s
196 -2.142036 7 C s 135 -2.043583 5 C px
Vector 236 Occ=0.000000D+00 E= 2.969219D+00
MO Center= 1.8D+00, -1.0D-01, -2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.102792 2 C s 139 1.423443 5 C px
196 -1.410934 7 C s 310 1.341270 12 H s
167 -1.157737 6 C s 285 -1.140563 10 C py
352 -1.091159 16 H s 135 -1.044391 5 C px
340 1.039630 15 H s 249 -0.987622 9 C pz
Vector 237 Occ=0.000000D+00 E= 2.982842D+00
MO Center= 2.1D+00, 9.4D-01, -3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.760881 2 C s 80 -1.311085 3 C s
220 -1.027094 8 C pz 138 -0.918326 5 C s
162 0.898595 6 C pz 196 0.768042 7 C s
216 0.761078 8 C pz 158 -0.666420 6 C pz
300 0.663540 11 H s 191 0.655769 7 C pz
Vector 238 Occ=0.000000D+00 E= 2.985847D+00
MO Center= 3.8D-01, -3.5D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.288619 15 H s 310 3.254677 12 H s
254 2.955210 9 C s 51 2.233145 2 C s
80 -2.132687 3 C s 225 1.954800 8 C s
77 -1.829721 3 C px 134 1.794295 5 C s
135 -1.770564 5 C px 48 1.686222 2 C px
Vector 239 Occ=0.000000D+00 E= 3.016280D+00
MO Center= 1.8D+00, -1.4D-01, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.884853 2 C s 340 -3.770356 15 H s
254 -3.650964 9 C s 139 2.768131 5 C px
252 -2.490740 9 C py 330 -2.503130 14 H s
310 2.251829 12 H s 134 -2.213891 5 C s
76 2.007311 3 C s 250 -1.792426 9 C s
Vector 240 Occ=0.000000D+00 E= 3.039889D+00
MO Center= 1.4D-01, 6.5D-02, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.231882 12 H s 51 -2.149211 2 C s
47 -1.937110 2 C s 43 -1.662726 2 C s
163 -1.476293 6 C s 6 1.309452 1 Cl s
225 1.274908 8 C s 81 -1.173926 3 C px
300 1.168527 11 H s 78 -1.088961 3 C py
Vector 241 Occ=0.000000D+00 E= 3.058990D+00
MO Center= 2.8D-01, -6.8D-02, 3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.400959 2 C s 300 -3.403438 11 H s
76 -2.769258 3 C s 78 2.389714 3 C py
350 2.288136 16 H s 281 1.981394 10 C py
279 1.731705 10 C s 51 -1.568444 2 C s
135 -1.558210 5 C px 250 -1.492484 9 C s
Vector 242 Occ=0.000000D+00 E= 3.096578D+00
MO Center= 9.1D-03, 5.0D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.532794 2 C s 47 -2.279483 2 C s
279 1.843826 10 C s 78 -1.792751 3 C py
76 1.695704 3 C s 105 1.378192 4 O s
196 -1.297072 7 C s 75 1.168147 3 C pz
133 -1.119802 5 C pz 254 1.062541 9 C s
Vector 243 Occ=0.000000D+00 E= 3.153985D+00
MO Center= 5.6D-01, 7.7D-01, 6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.323273 13 H s 163 4.083245 6 C s
250 3.487736 9 C s 350 -3.228068 16 H s
281 -3.141471 10 C py 165 -3.021464 6 C py
159 -2.942142 6 C s 279 -2.735444 10 C s
105 2.595395 4 O s 76 -2.095264 3 C s
Vector 244 Occ=0.000000D+00 E= 3.182998D+00
MO Center= 8.4D-01, 6.6D-01, -2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.959077 5 C s 330 3.501315 14 H s
163 -3.469741 6 C s 76 -3.017226 3 C s
222 -2.812118 8 C px 225 2.311555 8 C s
165 2.258125 6 C py 221 2.247180 8 C s
320 -2.077078 13 H s 281 -1.831893 10 C py
Vector 245 Occ=0.000000D+00 E= 3.198848D+00
MO Center= 1.5D+00, -2.0D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.919371 2 C s 279 -3.862593 10 C s
47 3.771746 2 C s 350 -2.792418 16 H s
281 -2.740651 10 C py 221 2.489434 8 C s
134 2.265604 5 C s 135 2.259525 5 C px
330 2.217222 14 H s 6 -1.943605 1 Cl s
Vector 246 Occ=0.000000D+00 E= 3.236045D+00
MO Center= 1.0D+00, 5.4D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.238797 3 C s 225 2.700439 8 C s
163 -2.586154 6 C s 135 1.947180 5 C px
165 1.711922 6 C py 222 -1.475592 8 C px
283 -1.470653 10 C s 320 -1.462504 13 H s
164 -1.290449 6 C px 192 1.150147 7 C s
Vector 247 Occ=0.000000D+00 E= 3.259949D+00
MO Center= 1.2D+00, 6.1D-02, -7.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.812938 2 C s 47 2.111248 2 C s
221 1.896317 8 C s 300 -1.745995 11 H s
139 1.518832 5 C px 279 -1.441133 10 C s
167 -1.134731 6 C s 222 -1.133851 8 C px
48 1.121855 2 C px 330 1.113546 14 H s
Vector 248 Occ=0.000000D+00 E= 3.284351D+00
MO Center= 9.1D-01, 6.7D-01, -7.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.620949 8 C s 134 2.129345 5 C s
283 -2.066218 10 C s 256 -1.552259 9 C py
250 -1.456048 9 C s 80 -1.432799 3 C s
165 1.287102 6 C py 105 1.273086 4 O s
340 -1.278534 15 H s 310 -1.263791 12 H s
Vector 249 Occ=0.000000D+00 E= 3.286867D+00
MO Center= 6.8D-05, 5.7D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.628493 4 O s 51 3.041933 2 C s
350 2.853761 16 H s 296 -2.403847 10 C dyy
109 -2.056659 4 O s 279 2.037154 10 C s
254 -1.930549 9 C s 275 -1.938917 10 C s
225 1.680684 8 C s 167 -1.663525 6 C s
Vector 250 Occ=0.000000D+00 E= 3.300757D+00
MO Center= 1.3D+00, 7.0D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.007640 8 C s 47 2.042239 2 C s
221 1.854530 8 C s 105 1.689842 4 O s
51 1.671082 2 C s 320 -1.527740 13 H s
135 1.459719 5 C px 283 -1.369404 10 C s
222 -1.348615 8 C px 252 -1.328633 9 C py
Vector 251 Occ=0.000000D+00 E= 3.322660D+00
MO Center= -3.3D-01, -7.5D-02, 6.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -2.599576 12 H s 134 2.531642 5 C s
47 -2.180551 2 C s 48 -1.680163 2 C px
80 1.525774 3 C s 225 -1.506096 8 C s
105 1.480842 4 O s 63 -1.390478 2 C dxz
300 1.329815 11 H s 43 1.252977 2 C s
Vector 252 Occ=0.000000D+00 E= 3.334747D+00
MO Center= 9.2D-01, 4.3D-01, -1.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.400437 4 O s 47 -4.099034 2 C s
80 3.561624 3 C s 225 -3.558966 8 C s
134 -3.163264 5 C s 78 -2.072055 3 C py
221 1.835837 8 C s 283 1.696671 10 C s
281 1.677408 10 C py 168 1.624004 6 C px
Vector 253 Occ=0.000000D+00 E= 3.353350D+00
MO Center= 1.7D-01, 8.7D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.100508 4 O s 51 5.128492 2 C s
80 5.007099 3 C s 139 3.548669 5 C px
254 -3.389101 9 C s 196 -2.856217 7 C s
109 -2.509829 4 O s 81 2.462271 3 C px
138 2.297661 5 C s 168 2.213357 6 C px
Vector 254 Occ=0.000000D+00 E= 3.396029D+00
MO Center= 1.3D+00, 4.5D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.956222 8 C s 279 5.187197 10 C s
250 -4.275986 9 C s 163 4.240840 6 C s
134 -3.997065 5 C s 105 -3.057188 4 O s
51 -2.958116 2 C s 340 -2.792688 15 H s
252 -2.776947 9 C py 47 -2.604743 2 C s
Vector 255 Occ=0.000000D+00 E= 3.432230D+00
MO Center= 9.0D-01, 4.4D-01, 6.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.944432 9 C s 221 -2.267398 8 C s
279 -2.202271 10 C s 105 -1.971370 4 O s
320 1.861635 13 H s 163 -1.840497 6 C s
281 -1.779248 10 C py 91 -1.661858 3 C dxy
252 1.645652 9 C py 280 -1.592926 10 C px
Vector 256 Occ=0.000000D+00 E= 3.450844D+00
MO Center= 4.6D-01, 8.6D-02, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.195434 5 C s 225 3.076270 8 C s
221 -2.196333 8 C s 163 -2.123958 6 C s
300 -2.105976 11 H s 283 -2.032232 10 C s
281 -1.957410 10 C py 192 -1.867687 7 C s
43 1.794749 2 C s 47 -1.765369 2 C s
Vector 257 Occ=0.000000D+00 E= 3.467878D+00
MO Center= 1.1D+00, -8.7D-02, -1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.734111 9 C s 76 -3.124519 3 C s
196 2.344359 7 C s 136 2.134714 5 C py
246 -1.811071 9 C s 51 1.650728 2 C s
163 -1.631911 6 C s 138 -1.606527 5 C s
350 -1.526696 16 H s 280 -1.495333 10 C px
Vector 258 Occ=0.000000D+00 E= 3.475881D+00
MO Center= 1.8D+00, 7.8D-01, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.102104 2 C s 76 -0.941420 3 C s
196 -0.934485 7 C s 134 -0.787487 5 C s
173 0.754477 6 C dxz 204 -0.752228 7 C dyz
262 -0.737267 9 C dyz 279 -0.717434 10 C s
254 0.697601 9 C s 268 0.698304 9 C dyz
Vector 259 Occ=0.000000D+00 E= 3.486848D+00
MO Center= 1.0D+00, 1.8D-01, -8.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.077938 9 C s 51 -2.663333 2 C s
105 -1.850657 4 O s 196 1.596485 7 C s
139 -1.553208 5 C px 246 -1.368899 9 C s
285 1.278071 10 C py 192 -1.243680 7 C s
178 1.235818 6 C dxy 77 -1.152540 3 C px
Vector 260 Occ=0.000000D+00 E= 3.495445D+00
MO Center= 1.3D+00, 2.6D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.912088 5 C s 51 -2.715247 2 C s
221 -2.704183 8 C s 47 -2.313489 2 C s
76 2.199937 3 C s 78 -1.504771 3 C py
163 -1.491481 6 C s 135 1.324584 5 C px
225 1.254185 8 C s 320 -1.227993 13 H s
Vector 261 Occ=0.000000D+00 E= 3.502888D+00
MO Center= 2.0D+00, 1.6D-01, -4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.924093 9 C s 80 -2.193729 3 C s
246 -2.065284 9 C s 221 -1.908291 8 C s
330 -1.879842 14 H s 222 1.835065 8 C px
138 -1.779799 5 C s 340 1.784896 15 H s
196 1.754326 7 C s 251 -1.659417 9 C px
Vector 262 Occ=0.000000D+00 E= 3.514686D+00
MO Center= -3.7D-01, -3.3D-01, 5.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.434733 5 C s 163 -2.920287 6 C s
135 2.291652 5 C px 250 1.935035 9 C s
65 1.758951 2 C dyz 165 1.695444 6 C py
43 -1.661583 2 C s 49 -1.648875 2 C py
76 1.528906 3 C s 225 1.488070 8 C s
Vector 263 Occ=0.000000D+00 E= 3.539379D+00
MO Center= 6.2D-01, 3.0D-01, 9.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.148807 5 C s 279 -3.286502 10 C s
76 -2.754534 3 C s 221 -2.393561 8 C s
136 -1.814884 5 C py 340 1.669119 15 H s
80 1.585015 3 C s 281 -1.483954 10 C py
105 1.371517 4 O s 252 1.346132 9 C py
Vector 264 Occ=0.000000D+00 E= 3.560164D+00
MO Center= 1.0D+00, 3.6D-01, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.132612 6 C s 225 -4.275281 8 C s
250 -3.790810 9 C s 138 -3.544370 5 C s
135 -3.492697 5 C px 279 3.026062 10 C s
281 2.935388 10 C py 139 -2.899522 5 C px
254 2.836378 9 C s 226 2.292350 8 C px
Vector 265 Occ=0.000000D+00 E= 3.572603D+00
MO Center= 1.2D-01, 1.7D-01, 3.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.226091 5 C s 78 2.827467 3 C py
279 -2.763583 10 C s 136 -2.456144 5 C py
76 -2.180794 3 C s 47 1.986760 2 C s
105 -1.884407 4 O s 51 1.782963 2 C s
139 1.436661 5 C px 254 -1.352619 9 C s
Vector 266 Occ=0.000000D+00 E= 3.602087D+00
MO Center= 4.1D-01, -2.7D-02, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.331239 10 C s 225 -3.405358 8 C s
192 -2.688580 7 C s 250 -2.398141 9 C s
76 -2.332314 3 C s 330 2.219074 14 H s
256 2.041952 9 C py 246 1.944408 9 C s
149 -1.863457 5 C dxy 138 -1.790340 5 C s
Vector 267 Occ=0.000000D+00 E= 3.605055D+00
MO Center= 8.8D-01, 4.1D-02, 9.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.281050 10 C s 275 -2.971433 10 C s
135 -2.203850 5 C px 138 -2.200771 5 C s
340 -1.906500 15 H s 51 1.867448 2 C s
246 1.815084 9 C s 76 -1.719078 3 C s
139 -1.687875 5 C px 149 -1.677377 5 C dxy
Vector 268 Occ=0.000000D+00 E= 3.623312D+00
MO Center= 1.1D+00, 6.4D-01, -6.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.672717 10 C s 250 -8.818414 9 C s
134 -8.160662 5 C s 221 7.823879 8 C s
252 -4.878525 9 C py 281 4.307659 10 C py
136 3.978383 5 C py 80 3.572637 3 C s
139 3.369792 5 C px 222 -3.317400 8 C px
Vector 269 Occ=0.000000D+00 E= 3.648277D+00
MO Center= 1.1D+00, 2.8D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -5.751947 10 C s 192 5.263905 7 C s
221 -4.416657 8 C s 134 4.073204 5 C s
254 3.821710 9 C s 250 3.534979 9 C s
76 -3.360064 3 C s 340 2.998223 15 H s
80 -2.921383 3 C s 136 -2.663205 5 C py
Vector 270 Occ=0.000000D+00 E= 3.660788D+00
MO Center= 6.7D-01, 3.4D-01, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.865272 2 C s 105 -3.242132 4 O s
78 3.169987 3 C py 138 2.245148 5 C s
80 2.147203 3 C s 51 -2.030181 2 C s
136 -1.661894 5 C py 79 -1.561760 3 C pz
135 1.517461 5 C px 196 -1.493324 7 C s
Vector 271 Occ=0.000000D+00 E= 3.671653D+00
MO Center= -3.5D-01, 1.5D-01, 4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.194041 2 C s 138 -2.758259 5 C s
47 -2.568337 2 C s 80 -2.259990 3 C s
81 1.723074 3 C px 82 1.630307 3 C py
43 1.621075 2 C s 50 1.613261 2 C pz
167 -1.487209 6 C s 94 1.470053 3 C dyz
Vector 272 Occ=0.000000D+00 E= 3.677564D+00
MO Center= 7.9D-01, 9.6D-02, 2.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.339554 5 C px 51 4.218490 2 C s
47 -3.909311 2 C s 254 -3.707947 9 C s
225 3.040666 8 C s 80 2.745962 3 C s
138 2.614390 5 C s 167 -2.586727 6 C s
283 -2.283626 10 C s 196 -2.163715 7 C s
Vector 273 Occ=0.000000D+00 E= 3.689292D+00
MO Center= 1.6D-02, 1.1D-01, 3.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.844557 2 C s 134 -4.685422 5 C s
80 3.641571 3 C s 250 -3.574369 9 C s
163 3.418856 6 C s 254 -3.122436 9 C s
279 2.847473 10 C s 76 -2.807985 3 C s
78 2.662873 3 C py 136 -2.329586 5 C py
Vector 274 Occ=0.000000D+00 E= 3.719946D+00
MO Center= 6.8D-01, 2.7D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.526947 9 C s 279 -5.086875 10 C s
76 4.936976 3 C s 135 4.626611 5 C px
221 -4.193579 8 C s 51 -3.741170 2 C s
163 -3.371704 6 C s 280 -2.825153 10 C px
138 2.425810 5 C s 252 2.204781 9 C py
Vector 275 Occ=0.000000D+00 E= 3.731325D+00
MO Center= 1.1D+00, -7.8D-02, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.089934 10 C s 136 2.424820 5 C py
149 -1.884161 5 C dxy 91 -1.798384 3 C dxy
76 -1.585267 3 C s 134 -1.573673 5 C s
221 -1.483553 8 C s 310 -1.482067 12 H s
295 -1.380801 10 C dxz 294 -1.306729 10 C dxy
Vector 276 Occ=0.000000D+00 E= 3.750848D+00
MO Center= 1.8D+00, 1.8D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.494976 10 C s 136 3.410842 5 C py
47 -3.119556 2 C s 78 -3.031835 3 C py
105 2.509339 4 O s 134 -2.487927 5 C s
138 -2.032613 5 C s 80 -1.743182 3 C s
196 1.697756 7 C s 281 1.627871 10 C py
Vector 277 Occ=0.000000D+00 E= 3.757359D+00
MO Center= 9.4D-01, 1.4D-01, 1.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.391813 2 C s 221 2.290606 8 C s
310 1.966364 12 H s 136 -1.683256 5 C py
250 -1.604110 9 C s 294 1.579147 10 C dxy
252 -1.488829 9 C py 44 1.335287 2 C px
48 1.336986 2 C px 91 1.227300 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.765847D+00
MO Center= 2.2D-01, 1.3D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.437375 10 C s 135 -5.344360 5 C px
138 -5.258289 5 C s 51 4.825384 2 C s
250 -4.839870 9 C s 134 -4.236792 5 C s
80 -4.186589 3 C s 281 3.744515 10 C py
196 3.338451 7 C s 192 -3.009483 7 C s
Vector 279 Occ=0.000000D+00 E= 3.788974D+00
MO Center= 1.4D+00, 7.1D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.608935 6 C s 192 -4.467622 7 C s
134 -3.181450 5 C s 221 2.990155 8 C s
250 -2.804616 9 C s 51 2.235153 2 C s
138 -2.238780 5 C s 165 -2.135694 6 C py
136 -2.081054 5 C py 196 1.995722 7 C s
Vector 280 Occ=0.000000D+00 E= 3.810909D+00
MO Center= 1.1D+00, 9.6D-01, -6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.448088 6 C s 135 -3.286889 5 C px
136 -3.232241 5 C py 134 -2.821044 5 C s
178 2.491424 6 C dxy 350 2.476393 16 H s
330 1.943754 14 H s 340 -1.938106 15 H s
280 1.828106 10 C px 165 -1.776664 6 C py
Vector 281 Occ=0.000000D+00 E= 3.824548D+00
MO Center= 5.5D-01, 5.7D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.405340 6 C s 192 -9.005745 7 C s
221 6.320330 8 C s 134 -6.280520 5 C s
250 -5.522874 9 C s 136 -4.089892 5 C py
165 -3.792511 6 C py 254 3.305044 9 C s
138 -2.917633 5 C s 222 -2.743566 8 C px
Vector 282 Occ=0.000000D+00 E= 3.830329D+00
MO Center= 1.4D+00, 8.2D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.734256 7 C s 221 -8.001387 8 C s
163 -6.218364 6 C s 250 6.113050 9 C s
279 -5.476269 10 C s 134 5.255224 5 C s
222 3.882798 8 C px 194 -3.258197 7 C py
252 3.121391 9 C py 254 -2.263243 9 C s
Vector 283 Occ=0.000000D+00 E= 3.874061D+00
MO Center= 1.1D+00, 4.9D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.927260 7 C s 221 -3.201585 8 C s
163 -3.128379 6 C s 250 2.650200 9 C s
196 2.558352 7 C s 279 -2.464289 10 C s
254 -2.393172 9 C s 150 2.264358 5 C dxz
135 2.221506 5 C px 51 1.813019 2 C s
Vector 284 Occ=0.000000D+00 E= 3.885991D+00
MO Center= 1.2D+00, 4.0D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -6.509453 8 C s 134 6.071479 5 C s
192 5.768533 7 C s 163 -4.553268 6 C s
254 4.441359 9 C s 279 -4.408304 10 C s
281 -3.895791 10 C py 76 3.759516 3 C s
80 -3.605424 3 C s 135 3.431040 5 C px
Vector 285 Occ=0.000000D+00 E= 3.908498D+00
MO Center= 1.6D+00, 4.3D-01, -2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.959507 5 C s 254 3.940925 9 C s
251 -3.347506 9 C px 265 -3.155860 9 C dxy
238 2.952139 8 C dyy 192 2.805813 7 C s
225 -2.433891 8 C s 279 -2.443061 10 C s
76 -2.397468 3 C s 163 -2.333584 6 C s
Vector 286 Occ=0.000000D+00 E= 3.918859D+00
MO Center= 4.7D-01, 5.6D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 13.700672 7 C s 279 -12.703358 10 C s
163 -10.930957 6 C s 221 -10.562525 8 C s
250 10.498496 9 C s 134 9.340513 5 C s
51 8.028696 2 C s 135 7.223860 5 C px
281 -5.084823 10 C py 222 4.506135 8 C px
Vector 287 Occ=0.000000D+00 E= 3.941717D+00
MO Center= 1.5D+00, 5.9D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.992509 8 C s 152 1.656022 5 C dyz
283 -1.562685 10 C s 135 1.346264 5 C px
294 1.217516 10 C dxy 280 1.201273 10 C px
239 -1.161738 8 C dyz 251 1.160903 9 C px
256 -1.120439 9 C py 208 1.108178 7 C dxz
Vector 288 Occ=0.000000D+00 E= 3.952402D+00
MO Center= 9.6D-01, 3.6D-01, -3.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.874249 7 C s 254 -3.535389 9 C s
47 -2.998741 2 C s 227 -2.752046 8 C py
163 -2.644884 6 C s 76 2.487682 3 C s
236 -2.194277 8 C dxy 91 -2.108503 3 C dxy
51 -2.075175 2 C s 136 2.031617 5 C py
Vector 289 Occ=0.000000D+00 E= 3.981314D+00
MO Center= 6.0D-01, 5.3D-01, 7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.744842 8 C s 135 4.455784 5 C px
51 4.136818 2 C s 296 -3.938169 10 C dyy
340 -3.405981 15 H s 167 -3.198235 6 C s
281 -3.063639 10 C py 350 3.024643 16 H s
279 -2.891701 10 C s 265 -2.641948 9 C dxy
Vector 290 Occ=0.000000D+00 E= 4.021418D+00
MO Center= -2.4D-01, 1.7D-01, 4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.649723 9 C dxy 225 3.508915 8 C s
350 -3.474254 16 H s 91 3.425130 3 C dxy
340 3.362068 15 H s 294 3.218776 10 C dxy
149 2.913499 5 C dxy 76 -2.870200 3 C s
296 2.631482 10 C dyy 151 2.400663 5 C dyy
Vector 291 Occ=0.000000D+00 E= 4.060939D+00
MO Center= -9.4D-01, -8.4D-01, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.572853 3 C px 105 2.489408 4 O s
254 -2.096613 9 C s 135 1.789520 5 C px
80 1.678816 3 C s 139 1.339451 5 C px
138 1.280652 5 C s 76 1.150273 3 C s
265 1.140500 9 C dxy 169 1.113966 6 C py
Vector 292 Occ=0.000000D+00 E= 4.107558D+00
MO Center= 2.4D+00, -6.6D-01, -4.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.074492 3 C s 294 -1.611457 10 C dxy
225 -1.440942 8 C s 265 -1.326177 9 C dxy
76 1.251139 3 C s 192 1.237461 7 C s
138 1.157384 5 C s 254 -1.142592 9 C s
163 -1.070828 6 C s 350 1.046826 16 H s
Vector 293 Occ=0.000000D+00 E= 4.116597D+00
MO Center= 6.0D-01, 2.1D-02, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.274561 7 C s 265 -4.100046 9 C dxy
163 -3.560978 6 C s 294 -3.246430 10 C dxy
279 -2.759051 10 C s 221 -2.741929 8 C s
178 2.653137 6 C dxy 250 2.500431 9 C s
151 -2.453127 5 C dyy 238 2.188199 8 C dyy
Vector 294 Occ=0.000000D+00 E= 4.141505D+00
MO Center= 1.1D+00, 7.7D-02, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.443867 10 C dxy 136 -2.792227 5 C py
149 -2.737167 5 C dxy 350 -2.655057 16 H s
192 -2.483477 7 C s 221 2.247433 8 C s
163 2.107428 6 C s 177 -1.980479 6 C dxx
280 1.905766 10 C px 225 1.839220 8 C s
Vector 295 Occ=0.000000D+00 E= 4.151533D+00
MO Center= 3.9D-01, -1.1D-01, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.956707 5 C s 192 3.245503 7 C s
163 -3.058502 6 C s 265 -2.600163 9 C dxy
254 2.570533 9 C s 294 -2.429344 10 C dxy
76 -2.316036 3 C s 221 -2.221346 8 C s
279 -2.183247 10 C s 149 1.801468 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.163461D+00
MO Center= 1.3D+00, -2.2D-02, 2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.650332 5 C s 279 -5.139274 10 C s
51 3.913027 2 C s 76 -2.708986 3 C s
163 -2.669477 6 C s 281 -2.579910 10 C py
192 2.205026 7 C s 275 2.059866 10 C s
130 -1.873085 5 C s 136 -1.869666 5 C py
Vector 297 Occ=0.000000D+00 E= 4.168115D+00
MO Center= 1.8D+00, -3.0D-01, -2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.748901 5 C s 279 -3.660480 10 C s
163 -1.953376 6 C s 51 1.875912 2 C s
192 1.798646 7 C s 281 -1.775151 10 C py
135 1.432933 5 C px 275 1.368236 10 C s
221 -1.316342 8 C s 293 1.113392 10 C dxx
Vector 298 Occ=0.000000D+00 E= 4.174347D+00
MO Center= 5.7D-01, 2.0D+00, 1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.928420 5 C s 76 -2.247705 3 C s
279 -1.981993 10 C s 163 -1.739860 6 C s
192 1.341593 7 C s 254 1.146776 9 C s
82 -1.117606 3 C py 22 -1.108320 1 Cl s
105 1.070356 4 O s 130 -1.042607 5 C s
Vector 299 Occ=0.000000D+00 E= 4.212748D+00
MO Center= -1.1D+00, -6.1D-01, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.490646 5 C s 279 -4.163711 10 C s
192 3.162534 7 C s 275 2.223676 10 C s
163 -2.072194 6 C s 76 -2.053783 3 C s
51 -2.014051 2 C s 250 1.875715 9 C s
130 -1.856505 5 C s 151 -1.807533 5 C dyy
Vector 300 Occ=0.000000D+00 E= 4.234092D+00
MO Center= 1.2D+00, 2.2D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.664419 9 C dxy 294 3.190712 10 C dxy
149 -3.141209 5 C dxy 163 -3.024947 6 C s
340 2.885138 15 H s 178 -2.495275 6 C dxy
217 -2.486372 8 C s 279 2.308401 10 C s
136 2.084382 5 C py 320 -1.854049 13 H s
Vector 301 Occ=0.000000D+00 E= 4.249752D+00
MO Center= 3.5D-01, 6.8D-02, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.933050 2 C s 330 -3.422064 14 H s
279 3.229631 10 C s 235 3.071662 8 C dxx
76 -2.357414 3 C s 217 2.062044 8 C s
167 -1.997575 6 C s 275 -1.587002 10 C s
81 1.554027 3 C px 320 1.528364 13 H s
Vector 302 Occ=0.000000D+00 E= 4.269905D+00
MO Center= 1.5D+00, -2.5D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.011226 8 C s 192 -4.879259 7 C s
250 -4.751457 9 C s 330 3.797840 14 H s
235 -3.752759 8 C dxx 217 -3.439745 8 C s
225 -3.440100 8 C s 340 -3.139633 15 H s
163 2.785085 6 C s 246 2.763633 9 C s
Vector 303 Occ=0.000000D+00 E= 4.287842D+00
MO Center= 8.8D-01, 4.1D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.773132 10 C s 250 -3.905971 9 C s
320 -3.828318 13 H s 350 3.528195 16 H s
134 -3.169577 5 C s 180 3.043943 6 C dyy
294 -2.989941 10 C dxy 296 -2.922946 10 C dyy
196 -2.634653 7 C s 178 -2.603602 6 C dxy
Vector 304 Occ=0.000000D+00 E= 4.297823D+00
MO Center= -4.2D-01, -6.0D-01, 9.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.849637 2 C s 76 -2.824694 3 C s
192 -2.709382 7 C s 221 2.124586 8 C s
138 -1.881704 5 C s 225 -1.876038 8 C s
254 1.644191 9 C s 139 -1.622668 5 C px
51 1.604660 2 C s 188 1.498644 7 C s
Vector 305 Occ=0.000000D+00 E= 4.310831D+00
MO Center= 1.2D+00, 2.1D-01, -3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.292526 10 C s 134 7.642240 5 C s
250 7.536824 9 C s 163 -5.551143 6 C s
221 -5.060199 8 C s 51 -4.571797 2 C s
192 3.567009 7 C s 130 -3.482917 5 C s
246 -3.473795 9 C s 267 -3.304379 9 C dyy
Vector 306 Occ=0.000000D+00 E= 4.352804D+00
MO Center= 1.2D+00, 6.4D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.656493 9 C s 279 -6.783055 10 C s
192 3.986290 7 C s 148 3.612382 5 C dxx
164 -3.498042 6 C px 221 -2.988748 8 C s
80 2.952932 3 C s 136 -2.594212 5 C py
251 -2.471697 9 C px 281 -2.423275 10 C py
Vector 307 Occ=0.000000D+00 E= 4.367762D+00
MO Center= 9.9D-01, 3.6D-01, 3.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.747002 8 C s 250 5.881482 9 C s
221 -5.231086 8 C s 192 4.825819 7 C s
279 -4.247032 10 C s 159 3.981682 6 C s
196 -3.990218 7 C s 275 3.993131 10 C s
138 3.730482 5 C s 283 -3.733256 10 C s
Vector 308 Occ=0.000000D+00 E= 4.415221D+00
MO Center= 3.2D+00, 2.8D-01, -7.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.920696 8 C py 252 4.063678 9 C py
251 3.247429 9 C px 250 3.065798 9 C s
192 -2.942385 7 C s 221 -2.927673 8 C s
265 -2.464070 9 C dxy 281 -2.419728 10 C py
254 -2.279014 9 C s 280 2.232688 10 C px
Vector 309 Occ=0.000000D+00 E= 4.502164D+00
MO Center= 1.1D+00, -8.8D-01, -2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.522619 5 C py 280 -5.172739 10 C px
250 4.395730 9 C s 251 -4.245673 9 C px
47 3.733184 2 C s 134 -3.080499 5 C s
164 2.776448 6 C px 223 -2.667404 8 C py
246 -2.367331 9 C s 281 2.339689 10 C py
Vector 310 Occ=0.000000D+00 E= 4.536976D+00
MO Center= 1.4D+00, 4.6D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -6.717484 16 H s 340 6.636161 15 H s
294 6.382397 10 C dxy 265 5.991792 9 C dxy
192 5.282369 7 C s 296 5.099088 10 C dyy
267 -4.236773 9 C dyy 235 3.658576 8 C dxx
330 -3.624970 14 H s 279 3.362244 10 C s
Vector 311 Occ=0.000000D+00 E= 4.545917D+00
MO Center= 1.5D+00, 9.8D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.665995 5 C py 163 -4.860482 6 C s
196 -4.728447 7 C s 280 -4.492553 10 C px
223 -3.911974 8 C py 164 3.633713 6 C px
165 3.488592 6 C py 251 -2.978340 9 C px
254 2.949710 9 C s 193 2.863225 7 C px
Vector 312 Occ=0.000000D+00 E= 4.645888D+00
MO Center= 1.1D+00, 5.3D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.186551 5 C s 151 -5.314266 5 C dyy
246 -4.914083 9 C s 130 -4.515310 5 C s
275 4.213054 10 C s 340 4.019066 15 H s
238 3.957188 8 C dyy 293 3.959511 10 C dxx
217 3.748892 8 C s 267 -3.700962 9 C dyy
Vector 313 Occ=0.000000D+00 E= 4.686702D+00
MO Center= -6.9D-01, -5.3D-01, 3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.656071 1 Cl s 5 4.391588 1 Cl s
254 4.401578 9 C s 163 -4.354929 6 C s
330 -3.462985 14 H s 340 3.275597 15 H s
35 -3.211959 1 Cl dyy 134 3.208585 5 C s
32 -3.170128 1 Cl dxx 37 -3.152070 1 Cl dzz
Vector 314 Occ=0.000000D+00 E= 4.720188D+00
MO Center= -6.2D-01, -6.7D-01, -2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.666816 1 Cl s 76 -5.816557 3 C s
51 -5.132728 2 C s 5 4.360070 1 Cl s
279 4.329136 10 C s 134 -3.964605 5 C s
178 -3.973529 6 C dxy 163 3.891897 6 C s
32 -3.267022 1 Cl dxx 330 3.245705 14 H s
Vector 315 Occ=0.000000D+00 E= 4.854616D+00
MO Center= 1.8D+00, -2.5D-02, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.168066 5 C s 320 2.923149 13 H s
196 -2.895017 7 C s 80 2.743389 3 C s
139 2.677666 5 C px 250 2.581769 9 C s
163 -2.564842 6 C s 178 2.401865 6 C dxy
221 2.229091 8 C s 168 1.674980 6 C px
Vector 316 Occ=0.000000D+00 E= 4.884279D+00
MO Center= -1.7D-01, -3.5D-01, 5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.053290 2 C s 279 3.725596 10 C s
167 -2.933263 6 C s 192 -2.669028 7 C s
139 2.639867 5 C px 294 2.596920 10 C dxy
330 2.457209 14 H s 163 2.420315 6 C s
350 -2.258257 16 H s 225 2.190836 8 C s
Vector 317 Occ=0.000000D+00 E= 5.015695D+00
MO Center= 1.4D+00, 6.8D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.848349 2 C s 134 -3.395522 5 C s
178 -2.686791 6 C dxy 151 2.433844 5 C dyy
139 2.357743 5 C px 221 2.004528 8 C s
350 1.945575 16 H s 167 -1.745389 6 C s
163 1.703920 6 C s 254 -1.696116 9 C s
Vector 318 Occ=0.000000D+00 E= 5.112660D+00
MO Center= 9.1D-01, 5.0D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.713690 5 C s 80 4.110793 3 C s
196 -4.126521 7 C s 139 4.097738 5 C px
225 3.012672 8 C s 254 -2.698899 9 C s
169 2.235612 6 C py 131 -1.742595 5 C px
285 -1.431092 10 C py 130 -1.349242 5 C s
Vector 319 Occ=0.000000D+00 E= 5.190409D+00
MO Center= -1.4D+00, -4.5D-01, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.613545 3 C dxy 225 -1.612212 8 C s
57 1.163645 2 C dxz 196 -1.155074 7 C s
44 1.120447 2 C px 80 1.116230 3 C s
149 1.077223 5 C dxy 92 -1.005898 3 C dxz
134 0.933359 5 C s 45 -0.896145 2 C py
Vector 320 Occ=0.000000D+00 E= 5.234255D+00
MO Center= -7.9D-01, 1.3D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.895917 8 C s 254 -1.413790 9 C s
279 1.367470 10 C s 283 -1.280206 10 C s
104 -1.158721 4 O pz 256 -1.080488 9 C py
51 -1.064459 2 C s 226 -1.053203 8 C px
83 0.975140 3 C pz 169 0.969424 6 C py
Vector 321 Occ=0.000000D+00 E= 5.258427D+00
MO Center= 2.1D+00, 2.1D-01, -4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.758527 5 C dxy 161 1.508507 6 C py
132 1.473299 5 C py 267 1.405379 9 C dyy
277 1.394571 10 C py 218 1.346224 8 C px
248 1.324329 9 C py 285 -1.126242 10 C py
219 1.079708 8 C py 350 1.065416 16 H s
Vector 322 Occ=0.000000D+00 E= 5.271027D+00
MO Center= 8.1D-01, 1.2D+00, -8.3D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.009263 2 C s 225 1.851265 8 C s
340 -1.422515 15 H s 217 -1.404080 8 C s
226 -1.336376 8 C px 283 -1.341617 10 C s
149 -1.294820 5 C dxy 280 1.285063 10 C px
136 -1.268145 5 C py 189 1.247500 7 C px
Vector 323 Occ=0.000000D+00 E= 5.315561D+00
MO Center= 1.9D+00, -8.5D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.525967 9 C dxy 294 3.361930 10 C dxy
340 2.912427 15 H s 267 -2.603708 9 C dyy
246 -2.568587 9 C s 296 2.558082 10 C dyy
350 -2.466709 16 H s 235 2.365440 8 C dxx
76 -2.150652 3 C s 275 2.077614 10 C s
Vector 324 Occ=0.000000D+00 E= 5.438843D+00
MO Center= 1.7D+00, 6.9D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.839217 5 C dxy 219 -2.398093 8 C py
132 2.383935 5 C py 236 2.340977 8 C dxy
189 2.294839 7 C px 160 2.108954 6 C px
276 -2.016685 10 C px 247 -1.844277 9 C px
193 1.773135 7 C px 254 1.751126 9 C s
Vector 325 Occ=0.000000D+00 E= 5.541449D+00
MO Center= -1.3D+00, 1.2D+00, 3.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.530946 5 C dxy 51 3.035592 2 C s
47 -2.710474 2 C s 77 -2.583993 3 C px
135 -2.566507 5 C px 91 2.274391 3 C dxy
296 2.016543 10 C dyy 138 -1.994776 5 C s
81 1.862451 3 C px 134 1.864385 5 C s
Vector 326 Occ=0.000000D+00 E= 6.344256D+00
MO Center= -1.5D+00, 1.3D+00, 3.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.109797 3 C dxy 74 2.046145 3 C py
103 1.939718 4 O py 163 -1.808969 6 C s
73 -1.782381 3 C px 151 -1.770898 5 C dyy
72 1.531520 3 C s 93 1.534164 3 C dyy
225 -1.470577 8 C s 294 -1.412503 10 C dxy
Vector 327 Occ=0.000000D+00 E= 6.961051D+00
MO Center= -1.7D+00, 1.5D+00, 3.2D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.875278 2 C s 115 1.395196 4 O dxz
225 -1.119719 8 C s 279 -1.038466 10 C s
136 -0.785698 5 C py 117 0.755232 4 O dyz
121 -0.750740 4 O dxz 81 0.667107 3 C px
196 0.655129 7 C s 114 0.620599 4 O dxy
Vector 328 Occ=0.000000D+00 E= 7.023168D+00
MO Center= -1.7D+00, 1.5D+00, 3.2D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.274662 5 C px 80 1.219025 3 C s
138 1.188426 5 C s 91 -1.082097 3 C dxy
196 -1.006563 7 C s 254 -0.999325 9 C s
51 0.931601 2 C s 192 -0.929497 7 C s
225 0.884485 8 C s 114 -0.840638 4 O dxy
Vector 329 Occ=0.000000D+00 E= 7.195589D+00
MO Center= -1.7D+00, 1.5D+00, 3.2D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.409625 4 O dyz 115 -1.094724 4 O dxz
123 -1.044572 4 O dyz 134 -0.999859 5 C s
136 0.904595 5 C py 279 0.890380 10 C s
121 0.806935 4 O dxz 225 -0.717428 8 C s
151 0.664281 5 C dyy 94 -0.654227 3 C dyz
Vector 330 Occ=0.000000D+00 E= 7.410465D+00
MO Center= -1.7D+00, 1.5D+00, 3.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.604516 3 C s 91 1.591179 3 C dxy
149 1.591152 5 C dxy 138 1.464054 5 C s
51 -1.288884 2 C s 94 -1.231649 3 C dyz
134 -1.089966 5 C s 93 1.072865 3 C dyy
106 -1.017903 4 O px 47 0.986398 2 C s
Vector 331 Occ=0.000000D+00 E= 7.460098D+00
MO Center= -1.7D+00, 1.5D+00, 3.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.199446 4 O s 47 -2.991780 2 C s
78 -2.972567 3 C py 134 -2.682376 5 C s
279 2.459154 10 C s 107 -2.418416 4 O py
93 -2.267892 3 C dyy 90 -2.204785 3 C dxx
76 1.964090 3 C s 51 -1.864362 2 C s
Vector 332 Occ=0.000000D+00 E= 8.743515D+00
MO Center= 1.9D+00, 4.2D-01, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.311702 9 C s 217 3.240071 8 C s
275 3.113255 10 C s 159 2.774206 6 C s
188 2.695336 7 C s 130 2.597217 5 C s
250 2.414770 9 C s 134 2.355386 5 C s
221 1.885444 8 C s 80 -1.835462 3 C s
Vector 333 Occ=0.000000D+00 E= 8.874270D+00
MO Center= 1.4D+00, 5.6D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.007541 6 C s 246 -3.540616 9 C s
163 2.957277 6 C s 250 -2.919542 9 C s
130 2.697605 5 C s 47 -2.496056 2 C s
225 -2.168893 8 C s 134 2.091510 5 C s
188 2.015161 7 C s 176 -1.831122 6 C dzz
Vector 334 Occ=0.000000D+00 E= 8.877671D+00
MO Center= 1.7D+00, 5.3D-01, -2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.727052 7 C s 275 3.734937 10 C s
130 3.519008 5 C s 217 -3.140133 8 C s
221 -3.134947 8 C s 134 2.800342 5 C s
279 2.389574 10 C s 192 -2.037916 7 C s
147 -1.628950 5 C dzz 292 -1.631915 10 C dzz
Vector 335 Occ=0.000000D+00 E= 8.890218D+00
MO Center= -1.3D+00, -6.1D-01, 9.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.849537 2 C s 43 5.607066 2 C s
55 -3.063443 2 C dxx 58 -3.059243 2 C dyy
60 -3.067469 2 C dzz 61 -2.845904 2 C dxx
66 -2.842713 2 C dzz 64 -2.795480 2 C dyy
225 1.894881 8 C s 39 -1.736254 2 C s
Vector 336 Occ=0.000000D+00 E= 8.978742D+00
MO Center= -8.4D-01, 5.2D-01, 4.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.749086 3 C s 72 5.872571 3 C s
87 -2.999055 3 C dyy 89 -2.989351 3 C dzz
84 -2.971539 3 C dxx 93 -2.744669 3 C dyy
95 -2.553634 3 C dzz 90 -2.533578 3 C dxx
47 -1.901810 2 C s 51 -1.890649 2 C s
Vector 337 Occ=0.000000D+00 E= 9.110878D+00
MO Center= 1.7D+00, 2.5D-01, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.539766 10 C s 250 -5.796999 9 C s
196 -5.059311 7 C s 192 3.720503 7 C s
254 3.704701 9 C s 163 -3.136710 6 C s
275 3.090415 10 C s 188 3.027638 7 C s
246 -2.686654 9 C s 296 -2.189502 10 C dyy
Vector 338 Occ=0.000000D+00 E= 9.117563D+00
MO Center= 1.6D+00, 6.1D-01, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.110559 8 C s 134 -6.039230 5 C s
221 -5.674712 8 C s 138 4.917331 5 C s
283 -4.835534 10 C s 196 -4.090171 7 C s
163 4.041111 6 C s 254 -3.501728 9 C s
250 3.338409 9 C s 130 -3.206669 5 C s
Vector 339 Occ=0.000000D+00 E= 9.238922D+00
MO Center= 1.9D+00, 9.6D-01, -3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.689345 7 C s 163 7.226429 6 C s
221 6.681291 8 C s 134 -5.759386 5 C s
250 -5.483475 9 C s 279 4.947089 10 C s
225 -3.856042 8 C s 196 3.324784 7 C s
51 3.016416 2 C s 188 -3.011121 7 C s
Vector 340 Occ=0.000000D+00 E= 1.445912D+01
MO Center= -2.3D+00, -1.8D+00, -1.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.522029 1 Cl s 5 4.836424 1 Cl s
3 -3.143021 1 Cl s 26 -2.645912 1 Cl dxx
29 -2.647174 1 Cl dyy 31 -2.646703 1 Cl dzz
32 -2.142914 1 Cl dxx 35 -2.136509 1 Cl dyy
37 -2.135340 1 Cl dzz 51 -1.634397 2 C s
Vector 341 Occ=0.000000D+00 E= 1.793462D+01
MO Center= -1.7D+00, 1.5D+00, 3.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.600417 4 O s 105 7.175253 4 O s
51 3.468616 2 C s 113 -3.319586 4 O dxx
116 -3.322244 4 O dyy 118 -3.315656 4 O dzz
124 -2.819521 4 O dzz 119 -2.788844 4 O dxx
122 -2.754057 4 O dyy 109 -2.172488 4 O s
Vector 342 Occ=0.000000D+00 E= 2.610826D+01
MO Center= -2.3D+00, -1.8D+00, -1.5D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.754223 1 Cl py 8 2.732121 1 Cl py
14 -1.964457 1 Cl py 12 -1.758443 1 Cl pz
9 -1.744442 1 Cl pz 15 1.256071 1 Cl pz
225 -1.184364 8 C s 10 -1.132163 1 Cl px
7 -1.123142 1 Cl px 17 1.069899 1 Cl py
Vector 343 Occ=0.000000D+00 E= 2.623441D+01
MO Center= -2.3D+00, -1.8D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.779554 1 Cl px 7 2.760264 1 Cl px
12 -2.068284 1 Cl pz 9 -2.054300 1 Cl pz
13 -1.999533 1 Cl px 15 1.492816 1 Cl pz
16 1.121472 1 Cl px 47 -1.125505 2 C s
18 -0.851919 1 Cl pz 139 -0.794025 5 C px
Vector 344 Occ=0.000000D+00 E= 2.737497D+01
MO Center= -2.3D+00, -1.7D+00, -1.3D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.673950 2 C s 51 -2.446281 2 C s
9 -2.230130 1 Cl pz 12 -2.221639 1 Cl pz
8 -2.161694 1 Cl py 11 -2.153782 1 Cl py
7 -1.794973 1 Cl px 10 -1.788807 1 Cl px
15 1.758560 1 Cl pz 14 1.700840 1 Cl py
Vector 345 Occ=0.000000D+00 E= 3.458477D+01
MO Center= 1.7D+00, 6.5D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.492909 7 C s 188 3.174387 7 C s
47 2.736113 2 C s 250 2.673963 9 C s
246 2.612385 9 C s 217 2.483381 8 C s
159 2.462405 6 C s 184 -2.305616 7 C s
279 2.178192 10 C s 80 -2.142496 3 C s
Vector 346 Occ=0.000000D+00 E= 3.530210D+01
MO Center= -9.8D-01, -5.6D-01, 8.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.620455 2 C s 43 4.649017 2 C s
39 -4.089098 2 C s 225 3.272067 8 C s
61 -2.918524 2 C dxx 64 -2.900505 2 C dyy
66 -2.883332 2 C dzz 60 -2.519780 2 C dzz
55 -2.501124 2 C dxx 58 -2.512752 2 C dyy
Vector 347 Occ=0.000000D+00 E= 3.569514D+01
MO Center= 1.5D+00, 6.7D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.385736 3 C s 221 -4.591221 8 C s
196 -4.445713 7 C s 225 4.383000 8 C s
47 -4.025831 2 C s 192 3.785400 7 C s
188 3.066771 7 C s 217 -2.984324 8 C s
250 -2.925381 9 C s 163 2.714926 6 C s
Vector 348 Occ=0.000000D+00 E= 3.582061D+01
MO Center= 1.7D+00, 7.7D-01, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.875996 9 C s 163 4.713695 6 C s
196 4.708661 7 C s 192 -4.545212 7 C s
254 -4.181778 9 C s 279 -4.143863 10 C s
188 -3.204568 7 C s 221 -3.139182 8 C s
283 -2.407123 10 C s 184 2.372253 7 C s
Vector 349 Occ=0.000000D+00 E= 3.595703D+01
MO Center= 1.3D+00, 9.9D-02, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.480072 8 C s 279 5.268992 10 C s
196 -4.601689 7 C s 221 -4.350289 8 C s
76 4.148423 3 C s 275 3.954571 10 C s
138 3.391423 5 C s 271 -2.992512 10 C s
51 -2.918566 2 C s 159 -2.758064 6 C s
Vector 350 Occ=0.000000D+00 E= 3.616463D+01
MO Center= 4.5D-01, 6.9D-01, 7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.182870 8 C s 76 -5.098555 3 C s
221 -4.963600 8 C s 72 -4.154358 3 C s
138 3.986946 5 C s 254 -3.881896 9 C s
163 3.656827 6 C s 283 -3.630948 10 C s
250 3.552161 9 C s 80 3.529049 3 C s
Vector 351 Occ=0.000000D+00 E= 3.623056D+01
MO Center= 7.8D-01, 1.9D-01, -4.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.529763 5 C s 225 -5.482174 8 C s
130 4.364681 5 C s 76 -3.555043 3 C s
126 -3.342446 5 C s 138 -3.126531 5 C s
250 -3.099448 9 C s 275 3.074981 10 C s
283 2.832817 10 C s 151 -2.770543 5 C dyy
Vector 352 Occ=0.000000D+00 E= 3.659004D+01
MO Center= 1.5D+00, 6.9D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.762098 6 C s 192 -5.867032 7 C s
134 -5.627431 5 C s 221 5.147072 8 C s
279 4.700569 10 C s 250 -4.518633 9 C s
76 3.192480 3 C s 275 3.134404 10 C s
51 2.984032 2 C s 159 2.826412 6 C s
Vector 353 Occ=0.000000D+00 E= 6.748139D+01
MO Center= -1.7D+00, 1.5D+00, 3.1D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.228864 4 O s 101 5.200213 4 O s
97 -4.357051 4 O s 51 3.892249 2 C s
96 2.716769 4 O s 124 -2.571183 4 O dzz
119 -2.554700 4 O dxx 122 -2.535138 4 O dyy
80 2.442592 3 C s 113 -2.366742 4 O dxx
Vector 354 Occ=0.000000D+00 E= 2.212320D+02
MO Center= -2.3D+00, -1.8D+00, -1.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979183 1 Cl s 3 -1.766957 1 Cl s
1 -1.555312 1 Cl s 6 1.241840 1 Cl s
5 1.080234 1 Cl s 4 0.774993 1 Cl s
26 -0.625617 1 Cl dxx 29 -0.625844 1 Cl dyy
31 -0.625721 1 Cl dzz 32 -0.476727 1 Cl dxx
center of mass
--------------
x = -0.09034116 y = -0.00239565 z = -0.02321348
moments of inertia (a.u.)
------------------
1079.359178447158 -654.813818439282 328.202819767505
-654.813818439282 2283.771769993827 4.964491777597
328.202819767505 4.964491777597 3085.576902646143
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -2.129674 -1.064837 -1.064837 0.000000
1 0 1 0 -2.944306 -1.472153 -1.472153 -0.000000
1 0 0 1 0.994794 0.497397 0.497397 -0.000000
2 2 0 0 -76.392444 -599.968641 -599.968641 1123.544839
2 1 1 0 -11.946551 -166.795794 -166.795794 321.645038
2 1 0 1 1.834299 93.835954 93.835954 -185.837610
2 0 2 0 -69.749760 -280.215491 -280.215491 490.681222
2 0 1 1 1.509015 3.962536 3.962536 -6.416057
2 0 0 2 -52.357261 -67.515546 -67.515546 82.673832
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.378418 -3.326056 -0.294634 0.009029 0.014070 0.010485
2 C -3.041588 -1.384306 2.076784 -0.002273 -0.010228 -0.027433
3 C -1.930883 0.959237 0.887787 -0.022805 -0.023779 0.017924
4 O -3.193144 2.891558 0.599320 0.009303 0.014503 -0.009319
5 C 0.782896 0.964718 0.121597 0.021820 0.004454 -0.002309
6 C 2.000068 3.303613 -0.132438 -0.013882 0.006040 0.004806
7 C 4.541013 3.412687 -0.812626 -0.014818 -0.034247 0.002501
8 C 5.882284 1.195189 -1.259887 0.015285 0.002837 -0.004977
9 C 4.682005 -1.139795 -1.042077 0.000585 0.005576 -0.003535
10 C 2.135070 -1.260718 -0.351628 -0.009938 0.009170 0.000116
11 H -1.624974 -2.447920 3.140529 0.002491 0.000721 0.007098
12 H -4.528538 -0.828103 3.401916 0.000239 0.001635 0.006050
13 H 0.984435 5.058960 0.203347 0.002929 0.006053 -0.004069
14 H 7.861734 1.301486 -1.795171 -0.001248 0.003608 0.003211
15 H 5.728706 -2.867514 -1.422271 0.002028 0.002948 -0.000310
16 H 1.251718 -3.110155 -0.239208 0.001256 -0.003361 -0.000240
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 81.23 |
----------------------------------------
| WALL | 0.03 | 81.32 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -843.99532056 0.0D+00 0.01922 0.00503 0.00000 0.00000 695.4
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 1.76947 -0.01922
2 Stretch 2 3 1.50974 -0.01036
3 Stretch 2 11 1.09344 0.00499
4 Stretch 2 12 1.09430 0.00414
5 Stretch 3 4 1.23088 0.00815
6 Stretch 3 5 1.49221 0.00517
7 Stretch 5 6 1.40172 -0.01076
8 Stretch 5 10 1.40056 -0.00273
9 Stretch 6 7 1.39315 -0.00516
10 Stretch 6 13 1.08778 0.00306
11 Stretch 7 8 1.39168 -0.00972
12 Stretch 8 9 1.39408 -0.00869
13 Stretch 8 14 1.08656 -0.00185
14 Stretch 9 10 1.39789 0.00692
15 Stretch 9 15 1.08773 -0.00139
16 Stretch 10 16 1.08622 0.00247
17 Bend 1 2 3 109.69961 -0.00483
18 Bend 1 2 11 109.89367 0.00312
19 Bend 1 2 12 108.85468 0.00287
20 Bend 2 3 4 121.52122 0.01015
21 Bend 2 3 5 119.30759 0.00156
22 Bend 3 2 11 111.74453 0.00033
23 Bend 3 2 12 109.02943 0.00028
24 Bend 3 5 6 118.03388 -0.00355
25 Bend 3 5 10 122.58989 0.00345
26 Bend 4 3 5 119.13975 -0.01169
27 Bend 5 6 7 120.32199 -0.00601
28 Bend 5 6 13 120.75091 0.00650
29 Bend 5 10 9 120.05454 -0.00101
30 Bend 5 10 16 121.86664 0.00191
31 Bend 6 5 10 119.37606 0.00011
32 Bend 6 7 8 120.08239 0.01664
33 Bend 7 6 13 118.92670 -0.00048
34 Bend 7 8 9 120.06075 -0.00754
35 Bend 7 8 14 119.49516 0.00169
36 Bend 8 9 10 120.09669 -0.00220
37 Bend 8 9 15 119.84730 -0.00070
38 Bend 9 8 14 120.44173 0.00585
39 Bend 9 10 16 118.06543 -0.00090
40 Bend 10 9 15 120.05487 0.00291
41 Bend 11 2 12 107.54925 -0.00160
42 Torsion 1 2 3 4 90.09051 -0.00013
43 Torsion 1 2 3 5 -91.96697 0.00048
44 Torsion 2 3 5 6 -158.09217 -0.00101
45 Torsion 2 3 5 10 22.05615 0.00009
46 Torsion 3 5 6 7 179.19454 0.00001
47 Torsion 3 5 6 13 -0.57283 -0.00055
48 Torsion 3 5 10 9 -179.42451 -0.00037
49 Torsion 3 5 10 16 1.93261 -0.00055
50 Torsion 4 3 2 11 -147.77407 0.00069
51 Torsion 4 3 2 12 -29.02635 -0.00091
52 Torsion 4 3 5 6 19.89981 0.00003
53 Torsion 4 3 5 10 -159.95188 0.00113
54 Torsion 5 3 2 11 30.16845 0.00130
55 Torsion 5 3 2 12 148.91617 -0.00030
56 Torsion 5 6 7 8 0.40796 0.00043
57 Torsion 5 10 9 8 0.03518 0.00029
58 Torsion 5 10 9 15 -179.57664 -0.00043
59 Torsion 6 5 10 9 0.72572 0.00075
60 Torsion 6 5 10 16 -177.91716 0.00057
61 Torsion 6 7 8 9 0.36261 0.00060
62 Torsion 6 7 8 14 179.80729 0.00088
63 Torsion 7 6 5 10 -0.94885 -0.00105
64 Torsion 7 8 9 10 -0.58384 -0.00088
65 Torsion 7 8 9 15 179.02879 -0.00015
66 Torsion 8 7 6 13 -179.82045 0.00099
67 Torsion 8 9 10 16 178.72902 0.00051
68 Torsion 10 5 6 13 179.28377 -0.00161
69 Torsion 10 9 8 14 179.97679 -0.00114
70 Torsion 14 8 9 15 -0.41058 -0.00041
71 Torsion 15 9 10 16 -0.88280 -0.00021
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08413E-06
Largest S eigenvalue : 4.77699E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.08D-06 2.75D-06 4.78D-06
!! nbf/nmo/basis-name mismatch
nbf= 358 nbf_file= 358
nmo= 355 nmo_file= 354
basis="ao basis" basis_file="ao basis"
Either an incorrect movecs file was specified, or linear dependence has changed,
or the basis name was changed.
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Load of old vectors failed. Forcing atomic density guess
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -838.60768544
Renormalizing density from 79.00 to 80
Non-variational initial energy
------------------------------
Total energy = -851.283274
1-e energy = -2232.321431
2-e energy = 848.329116
HOMO = -0.013017
LUMO = 0.130613
Time after variat. SCF: 718.2
Time prior to 1st pass: 718.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -843.6724822798 -1.38D+03 1.62D-02 3.92D+00 743.3
d= 0,ls=0.0,diis 2 -841.4141864098 2.26D+00 1.64D-02 1.49D+01 769.2
d= 0,ls=0.0,diis 3 -843.7167103972 -2.30D+00 1.45D-02 1.83D+00 794.3
d= 0,ls=0.0,diis 4 -843.9641585628 -2.47D-01 8.51D-03 3.54D-01 820.4
d= 0,ls=0.0,diis 5 -843.9881615019 -2.40D-02 3.66D-03 1.27D-01 845.7
Resetting Diis
d= 0,ls=0.0,diis 6 -844.0028571506 -1.47D-02 1.98D-03 9.14D-03 872.4
d= 0,ls=0.0,diis 7 -844.0038084835 -9.51D-04 8.11D-04 6.46D-04 898.2
d= 0,ls=0.0,diis 8 -844.0035763130 2.32D-04 6.17D-04 2.53D-03 923.7
d= 0,ls=0.0,diis 9 -844.0038900235 -3.14D-04 6.61D-05 4.60D-05 949.3
d= 0,ls=0.0,diis 10 -844.0038949282 -4.90D-06 1.47D-05 2.86D-06 974.9
d= 0,ls=0.0,diis 11 -844.0038954271 -4.99D-07 1.23D-05 3.56D-07 1000.4
d= 0,ls=0.0,diis 12 -844.0038955408 -1.14D-07 1.11D-05 1.23D-07 1026.0
d= 0,ls=0.0,diis 13 -844.0038955910 -5.01D-08 5.69D-06 2.82D-08 1051.7
Total DFT energy = -844.003895590962
One electron energy = -2223.954178563676
Coulomb energy = 929.932925415273
Exchange-Corr. energy = -82.691683315996
Nuclear repulsion energy = 532.709040873437
Numeric. integr. density = 79.999953030871
Total iterative time = 333.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014459D+02
MO Center= -2.3D+00, -1.8D+00, -1.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.899054D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552671 4 O s 97 0.463361 4 O s
105 0.040916 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013966D+01
MO Center= -1.0D+00, 5.3D-01, 4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565234 3 C s 68 0.452988 3 C s
76 0.065083 3 C s 72 0.031416 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012527D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565201 2 C s 39 0.453173 2 C s
47 0.075016 2 C s 43 0.027199 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003776D+01
MO Center= 4.2D-01, 5.3D-01, 4.8D-02, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.562827 5 C s 126 0.450734 5 C s
134 0.053993 5 C s 270 0.051499 10 C s
271 0.041245 10 C s 130 0.035970 5 C s
225 -0.030430 8 C s
Vector 6 Occ=2.000000D+00 E=-1.003474D+01
MO Center= 1.1D+00, -6.5D-01, -1.8D-01, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.562226 10 C s 271 0.450368 10 C s
125 -0.051579 5 C s 279 0.045665 10 C s
126 -0.041344 5 C s 196 -0.040486 7 C s
275 0.037777 10 C s 241 0.025814 9 C s
Vector 7 Occ=2.000000D+00 E=-1.002816D+01
MO Center= 2.5D+00, -6.0D-01, -5.3D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564471 9 C s 242 0.452313 9 C s
250 0.059388 9 C s 225 0.036062 8 C s
246 0.033829 9 C s 270 -0.025930 10 C s
Vector 8 Occ=2.000000D+00 E=-1.001359D+01
MO Center= 3.1D+00, 6.4D-01, -6.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565076 8 C s 213 0.452833 8 C s
221 0.065800 8 C s 225 -0.055841 8 C s
217 0.032186 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001064D+01
MO Center= 1.1D+00, 1.8D+00, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565155 6 C s 155 0.452835 6 C s
163 0.056815 6 C s 159 0.034815 6 C s
254 -0.027354 9 C s 167 -0.026841 6 C s
Vector 10 Occ=2.000000D+00 E=-9.956475D+00
MO Center= 2.5D+00, 1.9D+00, -4.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565163 7 C s 184 0.453248 7 C s
196 -0.059533 7 C s 192 0.046145 7 C s
188 0.037399 7 C s 254 0.032684 9 C s
225 0.026873 8 C s
Vector 11 Occ=2.000000D+00 E=-9.360215D+00
MO Center= -2.3D+00, -1.8D+00, -1.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612182 1 Cl s 3 0.500742 1 Cl s
2 -0.327278 1 Cl s 1 -0.121773 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.124616D+00
MO Center= -2.3D+00, -1.8D+00, -1.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.829166 1 Cl pz 8 0.756586 1 Cl py
7 0.511341 1 Cl px 12 0.224214 1 Cl pz
11 0.204590 1 Cl py 10 0.138275 1 Cl px
15 0.035654 1 Cl pz 14 0.032515 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.114964D+00
MO Center= -2.3D+00, -1.8D+00, -1.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.907453 1 Cl pz 8 -0.762347 1 Cl py
7 -0.343539 1 Cl px 12 0.245302 1 Cl pz
11 -0.206079 1 Cl py 10 -0.092868 1 Cl px
15 0.038341 1 Cl pz 14 -0.032193 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.114823D+00
MO Center= -2.3D+00, -1.8D+00, -1.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.069104 1 Cl px 8 -0.607128 1 Cl py
10 0.289000 1 Cl px 11 -0.164117 1 Cl py
9 -0.105317 1 Cl pz 13 0.045142 1 Cl px
12 -0.028469 1 Cl pz 14 -0.025645 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.177137D-01
MO Center= -1.5D+00, 1.2D+00, 3.9D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473758 4 O s 105 0.323820 4 O s
72 0.218501 3 C s 97 -0.162477 4 O s
96 -0.105468 4 O s 76 0.099060 3 C s
68 -0.097100 3 C s 103 -0.088915 4 O py
74 0.073248 3 C py 43 0.069563 2 C s
Vector 16 Occ=2.000000D+00 E=-7.570884D-01
MO Center= -2.0D+00, -1.4D+00, 2.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584938 1 Cl s 4 -0.327531 1 Cl s
43 0.250806 2 C s 6 0.221554 1 Cl s
3 -0.181452 1 Cl s 2 0.088875 1 Cl s
39 -0.089274 2 C s 101 -0.085710 4 O s
22 0.084756 1 Cl s 105 -0.070468 4 O s
Vector 17 Occ=2.000000D+00 E=-6.988800D-01
MO Center= 1.3D+00, 2.2D-01, -2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.257401 10 C s 130 0.252707 5 C s
246 0.209688 9 C s 159 0.175258 6 C s
217 0.165433 8 C s 188 0.112840 7 C s
5 -0.102015 1 Cl s 134 0.099408 5 C s
126 -0.095245 5 C s 271 -0.095106 10 C s
Vector 18 Occ=2.000000D+00 E=-6.188354D-01
MO Center= 6.3D-02, -1.8D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.278062 1 Cl s 43 -0.222616 2 C s
72 -0.203109 3 C s 246 0.193874 9 C s
217 0.187635 8 C s 130 -0.169044 5 C s
4 -0.155403 1 Cl s 101 0.139069 4 O s
6 0.132083 1 Cl s 105 0.118937 4 O s
Vector 19 Occ=2.000000D+00 E=-5.858785D-01
MO Center= 4.0D-01, 1.2D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.242393 6 C s 43 -0.235745 2 C s
5 0.221840 1 Cl s 246 -0.214175 9 C s
130 0.191674 5 C s 4 -0.123182 1 Cl s
6 0.106997 1 Cl s 217 -0.107103 8 C s
163 0.100236 6 C s 51 0.096688 2 C s
Vector 20 Occ=2.000000D+00 E=-5.708315D-01
MO Center= 1.2D+00, 3.1D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.259265 10 C s 188 0.237678 7 C s
217 0.207833 8 C s 43 0.180361 2 C s
159 0.175260 6 C s 5 -0.141084 1 Cl s
279 -0.111750 10 C s 271 0.096210 10 C s
184 -0.087174 7 C s 130 -0.086526 5 C s
Vector 21 Occ=2.000000D+00 E=-4.795239D-01
MO Center= 5.8D-01, 3.3D-01, 8.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.245701 3 C s 217 0.211252 8 C s
159 -0.175366 6 C s 275 -0.143724 10 C s
43 -0.132348 2 C s 131 -0.123093 5 C px
101 -0.116556 4 O s 105 -0.110398 4 O s
76 0.097634 3 C s 73 0.094293 3 C px
Vector 22 Occ=2.000000D+00 E=-4.379632D-01
MO Center= 1.6D+00, 3.3D-01, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.236749 9 C s 188 -0.193756 7 C s
275 -0.163547 10 C s 159 0.161296 6 C s
132 0.138227 5 C py 219 -0.120214 8 C py
340 0.118388 15 H s 250 0.109859 9 C s
217 -0.099744 8 C s 128 0.097369 5 C py
Vector 23 Occ=2.000000D+00 E=-4.033572D-01
MO Center= -8.9D-02, 2.0D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.210874 3 C s 51 -0.176181 2 C s
130 -0.175506 5 C s 188 0.147099 7 C s
105 -0.140186 4 O s 101 -0.136802 4 O s
45 0.135099 2 C py 76 0.117540 3 C s
217 -0.111176 8 C s 46 -0.108420 2 C pz
Vector 24 Occ=2.000000D+00 E=-3.789217D-01
MO Center= -1.2D-01, -2.7D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139423 10 C py 51 -0.132865 2 C s
196 -0.132223 7 C s 300 -0.127460 11 H s
45 0.126125 2 C py 167 0.125849 6 C s
350 -0.126223 16 H s 44 -0.125170 2 C px
254 0.109681 9 C s 131 0.105265 5 C px
Vector 25 Occ=2.000000D+00 E=-3.399743D-01
MO Center= -9.1D-01, -4.0D-01, 4.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.169246 1 Cl px 46 -0.164469 2 C pz
310 -0.152214 12 H s 44 0.124327 2 C px
51 -0.122643 2 C s 50 -0.120392 2 C pz
309 -0.117553 12 H s 17 0.111494 1 Cl py
7 -0.110733 1 Cl px 42 -0.108691 2 C pz
Vector 26 Occ=2.000000D+00 E=-3.375880D-01
MO Center= -6.0D-01, -6.6D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.224049 1 Cl py 44 -0.159006 2 C px
18 0.153846 1 Cl pz 8 -0.145948 1 Cl py
6 -0.137802 1 Cl s 51 -0.134046 2 C s
46 -0.128019 2 C pz 300 -0.119931 11 H s
196 -0.108103 7 C s 14 0.107382 1 Cl py
Vector 27 Occ=2.000000D+00 E=-3.270259D-01
MO Center= -5.6D-01, 4.4D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.180437 4 O px 18 0.165474 1 Cl pz
74 0.149482 3 C py 105 -0.148551 4 O s
106 0.136022 4 O px 45 -0.130462 2 C py
98 0.127207 4 O px 101 -0.125628 4 O s
9 -0.107016 1 Cl pz 70 0.104504 3 C py
Vector 28 Occ=2.000000D+00 E=-2.997042D-01
MO Center= -5.5D-02, 5.4D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.187678 4 O py 73 0.172135 3 C px
105 0.169368 4 O s 188 0.145367 7 C s
99 0.133109 4 O py 107 0.128099 4 O py
69 0.119614 3 C px 131 -0.118165 5 C px
101 0.111195 4 O s 16 -0.098756 1 Cl px
Vector 29 Occ=2.000000D+00 E=-2.787000D-01
MO Center= 9.6D-01, 3.6D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.170486 9 C px 276 -0.167969 10 C px
225 -0.146166 8 C s 132 -0.145062 5 C py
160 0.127881 6 C px 103 -0.125222 4 O py
243 0.121169 9 C px 272 -0.118105 10 C px
189 -0.112943 7 C px 219 -0.109419 8 C py
Vector 30 Occ=2.000000D+00 E=-2.728031D-01
MO Center= 1.6D+00, 4.5D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.206588 9 C py 161 0.189608 6 C py
340 -0.145165 15 H s 244 0.143893 9 C py
157 0.131963 6 C py 219 -0.125549 8 C py
252 0.121959 9 C py 320 0.118987 13 H s
339 -0.115540 15 H s 130 -0.108153 5 C s
Vector 31 Occ=2.000000D+00 E=-2.569598D-01
MO Center= -1.0D+00, 4.5D-01, 2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.266670 2 C s 104 -0.243773 4 O pz
108 -0.206452 4 O pz 18 -0.192701 1 Cl pz
75 -0.168666 3 C pz 100 -0.166541 4 O pz
225 -0.154379 8 C s 9 0.122958 1 Cl pz
79 -0.114121 3 C pz 21 -0.113418 1 Cl pz
Vector 32 Occ=2.000000D+00 E=-2.343407D-01
MO Center= 1.4D+00, -3.5D-03, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.175397 10 C py 218 0.145543 8 C px
350 -0.144531 16 H s 132 -0.136718 5 C py
161 0.131963 6 C py 349 -0.124059 16 H s
273 0.123327 10 C py 330 0.123313 14 H s
281 0.116404 10 C py 351 -0.105517 16 H s
Vector 33 Occ=2.000000D+00 E=-2.105848D-01
MO Center= -2.0D+00, -1.4D+00, -2.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.418038 3 C s 17 -0.372742 1 Cl py
18 0.350623 1 Cl pz 51 -0.338313 2 C s
254 -0.330878 9 C s 284 0.256345 10 C px
20 -0.252496 1 Cl py 196 0.248547 7 C s
21 0.240953 1 Cl pz 8 0.230483 1 Cl py
Vector 34 Occ=2.000000D+00 E=-2.100747D-01
MO Center= 3.7D-02, -2.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.277515 1 Cl px 19 0.193442 1 Cl px
7 -0.173352 1 Cl px 278 -0.141247 10 C pz
13 0.131670 1 Cl px 249 -0.127128 9 C pz
133 -0.116944 5 C pz 104 0.114382 4 O pz
282 -0.107284 10 C pz 108 0.099954 4 O pz
Vector 35 Occ=2.000000D+00 E=-1.994065D-01
MO Center= -9.5D-01, -9.5D-01, -1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.380151 1 Cl px 284 0.364346 10 C px
80 0.335229 3 C s 254 -0.289627 9 C s
255 0.277669 9 C px 19 0.270812 1 Cl px
196 0.260731 7 C s 167 -0.243201 6 C s
168 -0.240712 6 C px 7 -0.237223 1 Cl px
Vector 36 Occ=2.000000D+00 E=-1.790669D-01
MO Center= 2.0D+00, 1.1D+00, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.179820 6 C px 189 -0.169866 7 C px
218 0.158795 8 C px 320 -0.127638 13 H s
156 0.126071 6 C px 185 -0.125366 7 C px
330 0.120464 14 H s 219 -0.117736 8 C py
225 -0.115279 8 C s 214 0.110479 8 C px
Vector 37 Occ=2.000000D+00 E=-1.334945D-01
MO Center= -1.4D+00, 8.9D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.266033 4 O px 106 0.256799 4 O px
103 0.202960 4 O py 107 0.194644 4 O py
98 0.184676 4 O px 196 0.147648 7 C s
104 -0.146596 4 O pz 99 0.142375 4 O py
77 -0.140117 3 C px 108 -0.139960 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.038576D-01
MO Center= 1.4D+00, 5.1D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.207752 5 C pz 249 -0.188959 9 C pz
220 -0.183906 8 C pz 137 0.177639 5 C pz
253 -0.170523 9 C pz 224 -0.149164 8 C pz
162 0.143634 6 C pz 129 0.136363 5 C pz
104 -0.135041 4 O pz 108 -0.128792 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.608768D-02
MO Center= 1.8D+00, 8.1D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.204104 10 C pz 191 -0.199166 7 C pz
282 0.190637 10 C pz 284 0.185293 10 C px
162 -0.182181 6 C pz 80 0.163967 3 C s
166 -0.160925 6 C pz 195 -0.155247 7 C pz
274 0.136045 10 C pz 187 -0.132518 7 C pz
Vector 40 Occ=2.000000D+00 E=-1.461772D-03
MO Center= 2.5D+00, 2.0D+00, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.754573 9 C s 80 -0.370592 3 C s
139 -0.298633 5 C px 192 0.279427 7 C s
196 -0.270213 7 C s 190 0.267828 7 C py
283 0.249252 10 C s 194 0.246052 7 C py
225 -0.244696 8 C s 140 0.239505 5 C py
Vector 41 Occ=0.000000D+00 E= 5.762536D-02
MO Center= -8.2D-01, 5.7D-02, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.097033 7 C s 22 -0.972581 1 Cl s
53 -0.553647 2 C py 139 -0.513311 5 C px
284 0.456606 10 C px 254 -0.426035 9 C s
51 -0.405954 2 C s 352 0.393484 16 H s
168 -0.377147 6 C px 140 -0.368967 5 C py
Vector 42 Occ=0.000000D+00 E= 8.564332D-02
MO Center= -1.3D+00, -1.5D+00, 2.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.762855 2 C s 225 3.808447 8 C s
312 -2.782283 12 H s 284 -2.570522 10 C px
196 -2.452516 7 C s 139 2.075520 5 C px
254 2.016958 9 C s 302 -1.942630 11 H s
256 -1.856732 9 C py 342 -1.810506 15 H s
Vector 43 Occ=0.000000D+00 E= 9.774850D-02
MO Center= 1.8D+00, -2.1D+00, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.760408 5 C px 225 5.448702 8 C s
342 -4.832746 15 H s 80 4.668720 3 C s
255 4.018117 9 C px 167 -3.692879 6 C s
138 3.521549 5 C s 254 -3.388433 9 C s
256 -2.725579 9 C py 140 -2.640766 5 C py
Vector 44 Occ=0.000000D+00 E= 1.077708D-01
MO Center= -1.1D+00, -1.5D+00, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.325955 2 C s 22 -3.872679 1 Cl s
196 3.877166 7 C s 352 3.333203 16 H s
284 2.707290 10 C px 285 2.005582 10 C py
312 1.851222 12 H s 54 -1.837969 2 C pz
342 -1.820770 15 H s 226 1.720194 8 C px
Vector 45 Occ=0.000000D+00 E= 1.165220D-01
MO Center= 9.6D-01, -1.0D+00, 7.9D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.182489 7 C s 312 -3.855876 12 H s
332 -3.663331 14 H s 302 3.460931 11 H s
352 3.350470 16 H s 226 2.742362 8 C px
285 2.690691 10 C py 254 -2.668238 9 C s
51 -2.525443 2 C s 52 -2.325286 2 C px
Vector 46 Occ=0.000000D+00 E= 1.294454D-01
MO Center= 2.6D+00, -7.2D-01, -4.6D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.026972 3 C s 225 8.045649 8 C s
226 -7.899262 8 C px 332 7.426436 14 H s
138 7.346319 5 C s 51 -6.656218 2 C s
254 -5.818770 9 C s 342 -5.592324 15 H s
139 4.698120 5 C px 196 -4.703760 7 C s
Vector 47 Occ=0.000000D+00 E= 1.324208D-01
MO Center= -1.2D-01, 2.8D+00, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.983024 9 C s 80 -13.843684 3 C s
139 -11.085628 5 C px 322 7.928692 13 H s
284 -7.310718 10 C px 196 -6.735865 7 C s
168 6.424322 6 C px 169 -6.122464 6 C py
140 5.573982 5 C py 81 -5.420077 3 C px
Vector 48 Occ=0.000000D+00 E= 1.435491D-01
MO Center= 1.5D+00, 2.7D-01, -3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.735235 9 C s 80 3.450588 3 C s
168 -2.533227 6 C px 322 -2.386143 13 H s
196 2.243289 7 C s 352 2.246266 16 H s
140 -2.064897 5 C py 255 1.951803 9 C px
226 -1.919915 8 C px 342 -1.921352 15 H s
Vector 49 Occ=0.000000D+00 E= 1.469020D-01
MO Center= 8.2D-01, -8.9D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.875192 8 C s 352 7.866072 16 H s
256 -6.145555 9 C py 283 -5.869776 10 C s
342 -5.513851 15 H s 285 5.212309 10 C py
302 -4.756130 11 H s 226 -3.628907 8 C px
332 3.542450 14 H s 168 -3.031366 6 C px
Vector 50 Occ=0.000000D+00 E= 1.616068D-01
MO Center= -8.1D-01, -1.1D+00, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.958930 8 C s 283 -5.761738 10 C s
51 -5.420892 2 C s 352 4.791453 16 H s
254 -4.703118 9 C s 256 -4.493676 9 C py
342 -3.676645 15 H s 22 3.072530 1 Cl s
167 -2.446381 6 C s 285 2.371735 10 C py
Vector 51 Occ=0.000000D+00 E= 1.627830D-01
MO Center= -1.0D+00, -4.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.019551 2 C s 80 -10.090541 3 C s
283 -6.794142 10 C s 82 6.644523 3 C py
256 -6.145790 9 C py 285 5.363503 10 C py
138 -4.774435 5 C s 227 -4.349735 8 C py
53 4.281951 2 C py 196 4.284577 7 C s
Vector 52 Occ=0.000000D+00 E= 1.676089D-01
MO Center= -2.4D-01, -7.1D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.138483 8 C s 283 -7.920584 10 C s
254 -7.625677 9 C s 139 7.505476 5 C px
51 5.789899 2 C s 167 -5.070858 6 C s
138 4.804726 5 C s 54 -4.696723 2 C pz
256 -4.414526 9 C py 196 -4.157002 7 C s
Vector 53 Occ=0.000000D+00 E= 1.777002D-01
MO Center= -1.5D+00, -5.6D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.657026 7 C s 284 8.148625 10 C px
225 -6.848774 8 C s 51 -6.590279 2 C s
168 -5.693716 6 C px 254 -5.493991 9 C s
283 4.598153 10 C s 140 -4.277382 5 C py
80 4.157899 3 C s 82 -3.906150 3 C py
Vector 54 Occ=0.000000D+00 E= 1.850114D-01
MO Center= -9.1D-02, 3.5D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 20.108693 7 C s 254 -17.554485 9 C s
80 12.840263 3 C s 140 -10.180536 5 C py
284 9.877374 10 C px 168 -9.397585 6 C px
225 -7.089049 8 C s 255 6.733060 9 C px
139 6.285948 5 C px 283 5.441223 10 C s
Vector 55 Occ=0.000000D+00 E= 1.885478D-01
MO Center= -5.1D-01, -4.2D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.102464 3 C s 254 -4.973390 9 C s
139 3.793371 5 C px 196 -3.540609 7 C s
312 3.426330 12 H s 138 3.250100 5 C s
283 -3.027241 10 C s 284 2.577840 10 C px
81 2.466632 3 C px 22 -2.411604 1 Cl s
Vector 56 Occ=0.000000D+00 E= 1.972155D-01
MO Center= 1.9D-01, -4.9D-01, -5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.907736 5 C px 80 17.787724 3 C s
225 17.446827 8 C s 196 -16.321226 7 C s
138 15.941994 5 C s 254 -14.469122 9 C s
51 11.140774 2 C s 167 -9.833983 6 C s
283 -8.482539 10 C s 285 -7.601574 10 C py
Vector 57 Occ=0.000000D+00 E= 2.042800D-01
MO Center= 1.6D+00, 1.5D-01, -8.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.973838 7 C s 225 -16.138421 8 C s
284 11.274510 10 C px 283 9.079807 10 C s
254 -7.317602 9 C s 140 -7.057194 5 C py
138 -6.666997 5 C s 80 6.474129 3 C s
255 5.671202 9 C px 168 -4.949490 6 C px
Vector 58 Occ=0.000000D+00 E= 2.091472D-01
MO Center= 2.0D+00, -1.1D+00, -4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.995982 2 C s 139 12.712150 5 C px
167 -10.695906 6 C s 255 10.208865 9 C px
254 -7.946755 9 C s 81 7.587266 3 C px
140 -7.371947 5 C py 80 6.879914 3 C s
342 -6.787540 15 H s 197 -5.690835 7 C px
Vector 59 Occ=0.000000D+00 E= 2.132654D-01
MO Center= 2.2D-01, 6.3D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.096419 2 C s 139 12.599250 5 C px
167 -10.773383 6 C s 81 10.416244 3 C px
284 7.347616 10 C px 225 -7.052479 8 C s
83 -6.923858 3 C pz 255 6.602930 9 C px
22 -6.336468 1 Cl s 254 -6.236307 9 C s
Vector 60 Occ=0.000000D+00 E= 2.178836D-01
MO Center= 2.3D-01, -7.7D-01, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.517573 8 C s 51 -19.594960 2 C s
138 15.114460 5 C s 80 13.420573 3 C s
254 -9.456276 9 C s 283 -8.542322 10 C s
256 -8.226417 9 C py 139 7.229118 5 C px
226 -6.605064 8 C px 196 -6.428632 7 C s
Vector 61 Occ=0.000000D+00 E= 2.207924D-01
MO Center= -7.6D-01, -2.7D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.698602 7 C s 254 -14.804739 9 C s
284 7.016563 10 C px 352 6.264172 16 H s
140 -5.506367 5 C py 225 -5.256605 8 C s
138 -5.080020 5 C s 312 5.005489 12 H s
283 -4.575011 10 C s 52 4.485031 2 C px
Vector 62 Occ=0.000000D+00 E= 2.250058D-01
MO Center= -4.4D-01, 2.5D-02, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.826943 10 C s 284 9.834554 10 C px
256 9.460120 9 C py 80 9.047046 3 C s
227 8.635055 8 C py 225 -8.495066 8 C s
255 8.139393 9 C px 285 -6.783708 10 C py
312 6.388099 12 H s 167 -5.624895 6 C s
Vector 63 Occ=0.000000D+00 E= 2.309609D-01
MO Center= 9.3D-01, -1.4D+00, 8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.825904 8 C s 256 -11.616229 9 C py
283 -9.848173 10 C s 51 -8.824328 2 C s
285 8.264339 10 C py 302 7.362358 11 H s
342 -6.827891 15 H s 80 -5.828610 3 C s
352 5.407955 16 H s 312 -5.130292 12 H s
Vector 64 Occ=0.000000D+00 E= 2.363455D-01
MO Center= 2.3D-01, -5.1D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 17.419828 5 C px 80 15.169576 3 C s
81 12.401799 3 C px 254 -12.346111 9 C s
196 -11.841414 7 C s 285 -11.292040 10 C py
53 8.363482 2 C py 167 -8.391817 6 C s
255 8.326180 9 C px 22 8.015262 1 Cl s
Vector 65 Occ=0.000000D+00 E= 2.441052D-01
MO Center= 1.2D+00, 4.5D-01, -5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.746931 3 C s 254 -19.784355 9 C s
284 15.081979 10 C px 51 -12.125862 2 C s
196 11.374154 7 C s 225 -9.753558 8 C s
139 7.679461 5 C px 255 7.537339 9 C px
168 -6.127965 6 C px 140 -5.792016 5 C py
Vector 66 Occ=0.000000D+00 E= 2.472169D-01
MO Center= 1.6D+00, -3.0D-01, 1.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.388158 2 C s 80 -16.919130 3 C s
138 -13.880734 5 C s 226 11.303746 8 C px
225 -10.919013 8 C s 196 10.392000 7 C s
254 8.219038 9 C s 332 -7.488085 14 H s
352 6.557970 16 H s 302 -6.143015 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525082D-01
MO Center= -1.3D-01, 1.9D+00, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 32.097031 9 C s 51 -25.308857 2 C s
139 -21.700727 5 C px 80 -18.513184 3 C s
225 -14.645038 8 C s 167 13.285981 6 C s
169 -12.982023 6 C py 283 12.649130 10 C s
196 -11.974472 7 C s 81 -11.256901 3 C px
Vector 68 Occ=0.000000D+00 E= 2.583277D-01
MO Center= 2.0D+00, 1.1D+00, -4.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.487176 2 C s 168 21.048023 6 C px
225 -20.836036 8 C s 197 14.938709 7 C px
81 14.286017 3 C px 82 13.666353 3 C py
196 -12.764930 7 C s 167 9.385023 6 C s
169 9.132324 6 C py 198 -8.734778 7 C py
Vector 69 Occ=0.000000D+00 E= 2.622669D-01
MO Center= 1.6D+00, 5.0D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.060750 7 C s 168 -8.384271 6 C px
51 -8.101624 2 C s 225 6.894925 8 C s
197 -6.706189 7 C px 169 -6.142889 6 C py
82 -5.303000 3 C py 167 -5.237501 6 C s
81 -4.702563 3 C px 140 -4.636356 5 C py
Vector 70 Occ=0.000000D+00 E= 2.661704D-01
MO Center= 9.2D-01, 4.4D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -6.170826 9 C s 285 -5.722628 10 C py
51 5.674107 2 C s 352 -5.208402 16 H s
139 4.263964 5 C px 256 3.999210 9 C py
80 3.866314 3 C s 52 3.785385 2 C px
342 3.710519 15 H s 225 2.749300 8 C s
Vector 71 Occ=0.000000D+00 E= 2.706649D-01
MO Center= 1.1D+00, 7.8D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.203822 1 Cl s 254 -7.045643 9 C s
139 6.524042 5 C px 169 6.131730 6 C py
322 -5.848998 13 H s 140 -5.078140 5 C py
82 4.207762 3 C py 168 -4.202214 6 C px
227 -3.897637 8 C py 225 3.712407 8 C s
Vector 72 Occ=0.000000D+00 E= 2.740097D-01
MO Center= 7.9D-01, 3.8D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.790293 8 C s 283 -6.651811 10 C s
284 -6.516438 10 C px 80 -5.674895 3 C s
22 5.090009 1 Cl s 255 -4.061024 9 C px
141 3.760633 5 C pz 352 -3.744363 16 H s
196 -3.575492 7 C s 285 -3.165000 10 C py
Vector 73 Occ=0.000000D+00 E= 2.789643D-01
MO Center= 2.0D+00, 2.4D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 23.516490 8 C s 51 -19.529284 2 C s
197 -9.777169 7 C px 81 -9.563480 3 C px
168 -9.604949 6 C px 82 -8.933964 3 C py
352 -7.889181 16 H s 255 -7.129782 9 C px
342 5.666775 15 H s 139 -5.557296 5 C px
Vector 74 Occ=0.000000D+00 E= 2.863167D-01
MO Center= 1.1D+00, -5.0D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.210905 3 C s 225 -10.658732 8 C s
51 -9.737900 2 C s 254 -9.566611 9 C s
138 7.884389 5 C s 285 -7.818148 10 C py
256 7.240628 9 C py 168 6.865921 6 C px
284 6.357438 10 C px 352 -5.935550 16 H s
Vector 75 Occ=0.000000D+00 E= 2.896307D-01
MO Center= 9.2D-01, 5.3D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.964904 8 C py 196 -13.981582 7 C s
255 13.695668 9 C px 225 -12.601198 8 C s
254 12.173139 9 C s 283 12.147675 10 C s
284 11.110627 10 C px 167 -6.917030 6 C s
256 6.726340 9 C py 22 6.526631 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.986035D-01
MO Center= 7.4D-01, 9.4D-01, 3.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.047350 2 C s 225 -16.877163 8 C s
80 -9.943530 3 C s 254 9.911208 9 C s
138 -9.149830 5 C s 22 -8.395082 1 Cl s
83 -6.613693 3 C pz 140 6.548890 5 C py
283 6.163797 10 C s 168 4.674543 6 C px
Vector 77 Occ=0.000000D+00 E= 3.096759D-01
MO Center= 5.1D-01, 9.2D-02, 8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 30.899892 9 C s 51 -26.342542 2 C s
283 17.884995 10 C s 81 -16.351512 3 C px
139 -16.278206 5 C px 225 -15.647293 8 C s
227 14.611998 8 C py 80 -14.052416 3 C s
285 13.260267 10 C py 352 9.722434 16 H s
Vector 78 Occ=0.000000D+00 E= 3.170366D-01
MO Center= 2.7D-01, 4.0D-01, 2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 37.208732 8 C s 80 -31.627343 3 C s
283 -23.062736 10 C s 51 17.323334 2 C s
196 16.436978 7 C s 82 15.776653 3 C py
256 -15.484345 9 C py 138 -13.275970 5 C s
22 12.178131 1 Cl s 255 -11.954605 9 C px
Vector 79 Occ=0.000000D+00 E= 3.236228D-01
MO Center= 1.1D-01, -3.0D-01, 8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 42.599426 2 C s 254 40.286773 9 C s
80 -36.822040 3 C s 225 -25.950309 8 C s
138 -21.407496 5 C s 140 18.156755 5 C py
168 15.022978 6 C px 196 -12.431852 7 C s
139 -10.264962 5 C px 283 10.236871 10 C s
Vector 80 Occ=0.000000D+00 E= 3.288845D-01
MO Center= 1.2D+00, 9.2D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 58.743470 8 C s 196 -50.855739 7 C s
51 42.051001 2 C s 283 -30.917912 10 C s
167 -29.759918 6 C s 139 15.453400 5 C px
81 15.154342 3 C px 138 14.924402 5 C s
82 14.303629 3 C py 198 12.555238 7 C py
Vector 81 Occ=0.000000D+00 E= 3.338273D-01
MO Center= 1.3D+00, 5.3D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 55.539544 9 C s 196 -44.332837 7 C s
227 38.170983 8 C py 283 37.019341 10 C s
225 -27.770669 8 C s 256 23.053497 9 C py
255 22.011960 9 C px 139 -14.252455 5 C px
197 -13.966398 7 C px 51 -10.910311 2 C s
Vector 82 Occ=0.000000D+00 E= 3.405515D-01
MO Center= 3.1D-01, 1.4D-01, 3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.149803 3 C s 227 17.045671 8 C py
167 -16.765505 6 C s 255 16.685547 9 C px
139 13.197045 5 C px 196 -12.662055 7 C s
138 10.300429 5 C s 197 -9.353470 7 C px
284 8.823409 10 C px 285 -8.852513 10 C py
Vector 83 Occ=0.000000D+00 E= 3.505349D-01
MO Center= 9.9D-01, 5.5D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 39.524398 8 C s 139 37.081676 5 C px
254 -36.540699 9 C s 138 32.260942 5 C s
283 -28.538233 10 C s 80 27.555963 3 C s
196 -22.405705 7 C s 256 -14.542057 9 C py
197 11.036556 7 C px 169 10.889034 6 C py
Vector 84 Occ=0.000000D+00 E= 3.535616D-01
MO Center= 1.7D+00, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 46.979048 8 C py 80 44.095823 3 C s
255 44.033824 9 C px 167 -43.254344 6 C s
139 37.360832 5 C px 284 29.931380 10 C px
283 28.927647 10 C s 197 -27.003218 7 C px
196 -25.370561 7 C s 285 -22.567875 10 C py
Vector 85 Occ=0.000000D+00 E= 3.610697D-01
MO Center= 1.1D+00, 1.0D+00, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 66.052983 7 C s 284 50.968631 10 C px
168 -44.886471 6 C px 225 -44.684794 8 C s
167 -42.964637 6 C s 283 42.702090 10 C s
255 40.375372 9 C px 197 -39.221947 7 C px
227 38.301021 8 C py 140 -34.952486 5 C py
Vector 86 Occ=0.000000D+00 E= 3.685808D-01
MO Center= 9.2D-01, 3.8D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 30.487839 6 C s 227 -30.077518 8 C py
168 29.370244 6 C px 197 26.092879 7 C px
284 -24.743171 10 C px 255 -23.099384 9 C px
283 -19.824161 10 C s 256 -17.520906 9 C py
169 15.044801 6 C py 198 -15.063369 7 C py
Vector 87 Occ=0.000000D+00 E= 3.824086D-01
MO Center= 7.1D-01, 1.2D+00, -3.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.841933 6 C px 197 47.831811 7 C px
227 -42.650166 8 C py 196 -38.059404 7 C s
51 35.961713 2 C s 169 35.632367 6 C py
80 34.638522 3 C s 225 -33.921998 8 C s
254 -32.235969 9 C s 138 27.818922 5 C s
Vector 88 Occ=0.000000D+00 E= 4.016949D-01
MO Center= 4.1D-01, -2.0D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.462576 2 C s 168 40.863265 6 C px
196 -39.311262 7 C s 197 30.434475 7 C px
284 -25.722022 10 C px 227 -25.537755 8 C py
140 24.000995 5 C py 167 22.033778 6 C s
255 -21.619182 9 C px 169 20.031325 6 C py
Vector 89 Occ=0.000000D+00 E= 4.030097D-01
MO Center= -7.8D-01, 9.8D-02, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 52.425322 2 C s 196 31.343287 7 C s
225 -20.790878 8 C s 138 -18.417887 5 C s
22 -15.771738 1 Cl s 227 -15.676296 8 C py
80 -12.883510 3 C s 81 11.363147 3 C px
198 -10.907295 7 C py 54 -10.195279 2 C pz
Vector 90 Occ=0.000000D+00 E= 4.132900D-01
MO Center= 2.9D-01, 2.8D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.896747 2 C s 196 12.507062 7 C s
22 -7.907724 1 Cl s 80 -7.904229 3 C s
255 -7.559876 9 C px 256 7.101660 9 C py
342 6.989078 15 H s 138 -6.931153 5 C s
227 -6.903360 8 C py 168 -6.562936 6 C px
Vector 91 Occ=0.000000D+00 E= 4.155367D-01
MO Center= -5.6D-01, 1.1D+00, 7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 45.015117 2 C s 80 -40.144780 3 C s
254 23.430626 9 C s 138 -22.409644 5 C s
82 13.734820 3 C py 284 -12.687298 10 C px
285 12.404300 10 C py 196 9.570936 7 C s
256 -8.960095 9 C py 139 -8.655423 5 C px
Vector 92 Occ=0.000000D+00 E= 4.190023D-01
MO Center= 2.5D+00, 2.2D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 22.452804 7 C s 51 -19.040845 2 C s
80 -18.217576 3 C s 139 -16.809602 5 C px
168 -16.227800 6 C px 138 -15.780697 5 C s
226 15.414126 8 C px 283 14.179264 10 C s
169 -12.954298 6 C py 254 12.910846 9 C s
Vector 93 Occ=0.000000D+00 E= 4.297415D-01
MO Center= -6.6D-02, 7.6D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 32.792474 7 C s 254 -24.844428 9 C s
168 -20.754092 6 C px 140 -17.082294 5 C py
139 12.863294 5 C px 225 11.909243 8 C s
256 -8.481784 9 C py 167 -8.267776 6 C s
284 7.069354 10 C px 285 6.815390 10 C py
Vector 94 Occ=0.000000D+00 E= 4.418444D-01
MO Center= -8.4D-02, 4.7D-01, 9.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.108586 8 C s 254 -13.646699 9 C s
51 12.853939 2 C s 283 -12.746462 10 C s
82 12.211352 3 C py 139 11.726726 5 C px
256 -9.364511 9 C py 167 -9.202588 6 C s
140 -7.986416 5 C py 196 4.909796 7 C s
Vector 95 Occ=0.000000D+00 E= 4.513254D-01
MO Center= -1.0D+00, 7.7D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.976456 2 C s 139 16.694469 5 C px
80 16.211145 3 C s 167 -15.457850 6 C s
284 13.898195 10 C px 285 -13.632190 10 C py
254 -12.522732 9 C s 81 11.454776 3 C px
256 10.572697 9 C py 255 9.721733 9 C px
Vector 96 Occ=0.000000D+00 E= 4.681636D-01
MO Center= -3.4D-01, 4.5D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.171301 8 C s 168 22.182558 6 C px
254 20.571544 9 C s 51 20.080355 2 C s
196 -15.447249 7 C s 80 -14.323451 3 C s
140 14.371168 5 C py 167 11.635529 6 C s
226 10.583014 8 C px 197 8.785082 7 C px
Vector 97 Occ=0.000000D+00 E= 4.836673D-01
MO Center= -1.1D-01, 6.5D-01, -2.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 35.193199 8 C s 168 -25.443764 6 C px
80 -24.789094 3 C s 196 20.459660 7 C s
167 -16.254163 6 C s 226 -13.333751 8 C px
140 -13.102298 5 C py 197 -12.976486 7 C px
138 -12.563640 5 C s 283 -10.924420 10 C s
Vector 98 Occ=0.000000D+00 E= 4.954323D-01
MO Center= -1.1D+00, -4.2D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.993174 6 C s 168 14.024121 6 C px
225 -10.526802 8 C s 255 -10.548691 9 C px
51 -10.165772 2 C s 227 -10.207205 8 C py
197 9.352197 7 C px 285 8.310419 10 C py
139 -8.162256 5 C px 254 6.727471 9 C s
Vector 99 Occ=0.000000D+00 E= 4.967199D-01
MO Center= 1.3D+00, 8.8D-02, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.400922 2 C s 284 10.689082 10 C px
167 -9.051202 6 C s 196 8.675910 7 C s
81 7.613426 3 C px 254 -7.599750 9 C s
225 -6.653483 8 C s 138 -6.099109 5 C s
169 5.951721 6 C py 140 -5.674899 5 C py
Vector 100 Occ=0.000000D+00 E= 5.059066D-01
MO Center= -1.8D-01, -3.8D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.227313 3 C s 254 -9.584446 9 C s
285 -9.348840 10 C py 352 -7.426148 16 H s
51 7.368045 2 C s 81 5.792918 3 C px
168 5.671438 6 C px 76 -5.459934 3 C s
284 4.920612 10 C px 109 -4.520191 4 O s
Vector 101 Occ=0.000000D+00 E= 5.155321D-01
MO Center= -1.7D+00, -9.1D-01, 2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.061673 3 C s 167 -12.015294 6 C s
196 -11.028013 7 C s 227 10.443248 8 C py
255 10.164446 9 C px 139 9.890457 5 C px
81 8.962961 3 C px 285 -8.013630 10 C py
284 7.004957 10 C px 52 -6.592998 2 C px
Vector 102 Occ=0.000000D+00 E= 5.307140D-01
MO Center= 2.7D-01, -1.5D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.011473 3 C s 254 -11.391672 9 C s
255 11.329424 9 C px 168 -10.162735 6 C px
284 9.997442 10 C px 139 9.729084 5 C px
167 -9.267267 6 C s 140 -8.803138 5 C py
227 7.929480 8 C py 196 7.449213 7 C s
Vector 103 Occ=0.000000D+00 E= 5.432752D-01
MO Center= -7.8D-01, -2.9D-01, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.104220 7 C s 51 15.827778 2 C s
167 -13.679352 6 C s 284 11.941224 10 C px
140 -10.235534 5 C py 138 -9.759505 5 C s
168 -9.134880 6 C px 254 -9.097548 9 C s
197 -8.467196 7 C px 82 7.804471 3 C py
Vector 104 Occ=0.000000D+00 E= 5.564834D-01
MO Center= 5.9D-01, -3.3D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.037733 3 C s 254 -23.979170 9 C s
138 22.191558 5 C s 139 21.396194 5 C px
225 16.709312 8 C s 283 -12.915057 10 C s
196 -12.462086 7 C s 169 11.202183 6 C py
256 -8.773467 9 C py 197 7.990950 7 C px
Vector 105 Occ=0.000000D+00 E= 5.604036D-01
MO Center= -1.4D+00, -7.6D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.344442 2 C s 196 -10.357947 7 C s
168 8.215406 6 C px 47 -6.779450 2 C s
81 6.504753 3 C px 82 5.633321 3 C py
139 5.267044 5 C px 80 -5.095066 3 C s
53 4.629691 2 C py 197 4.456320 7 C px
Vector 106 Occ=0.000000D+00 E= 5.656258D-01
MO Center= -4.5D-01, -2.4D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.345383 5 C s 167 7.108295 6 C s
80 6.624702 3 C s 197 6.318678 7 C px
82 -5.118906 3 C py 196 -5.114314 7 C s
168 5.009322 6 C px 140 4.777855 5 C py
227 -4.788810 8 C py 81 -3.807052 3 C px
Vector 107 Occ=0.000000D+00 E= 5.786217D-01
MO Center= -3.5D-01, -6.9D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.815893 9 C s 80 -10.683768 3 C s
139 -8.729138 5 C px 283 7.254064 10 C s
51 -6.373662 2 C s 227 6.292237 8 C py
138 -5.632140 5 C s 279 5.533850 10 C s
134 5.013123 5 C s 22 4.834228 1 Cl s
Vector 108 Occ=0.000000D+00 E= 5.817031D-01
MO Center= 4.9D-01, 3.9D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.779615 2 C s 163 8.070720 6 C s
254 7.404395 9 C s 196 -5.541538 7 C s
168 4.767148 6 C px 250 -4.067628 9 C s
82 3.997690 3 C py 225 -3.981809 8 C s
109 -3.810404 4 O s 134 3.590782 5 C s
Vector 109 Occ=0.000000D+00 E= 5.900201D-01
MO Center= -4.6D-01, -5.2D-01, -9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.372341 7 C s 139 -11.055783 5 C px
51 -6.653718 2 C s 138 -6.230087 5 C s
168 -6.256791 6 C px 82 -5.719871 3 C py
81 -4.990780 3 C px 80 -4.654569 3 C s
22 -4.022386 1 Cl s 250 3.995262 9 C s
Vector 110 Occ=0.000000D+00 E= 6.022740D-01
MO Center= -3.9D-01, -5.8D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 9.232927 10 C px 51 -8.201256 2 C s
254 -8.040800 9 C s 22 6.527292 1 Cl s
80 6.428232 3 C s 255 6.287154 9 C px
196 5.951929 7 C s 167 -5.648574 6 C s
81 5.592821 3 C px 225 -5.090634 8 C s
Vector 111 Occ=0.000000D+00 E= 6.126116D-01
MO Center= 3.9D-01, -3.7D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.894187 3 C s 284 16.430068 10 C px
283 12.171755 10 C s 255 11.502862 9 C px
225 -10.763845 8 C s 254 -10.797754 9 C s
168 -10.320857 6 C px 196 10.240823 7 C s
51 -9.514712 2 C s 167 -9.474412 6 C s
Vector 112 Occ=0.000000D+00 E= 6.177323D-01
MO Center= -7.4D-01, -6.9D-01, 3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -16.804666 8 C py 255 -16.295010 9 C px
168 15.968161 6 C px 283 -14.075351 10 C s
80 -13.599348 3 C s 167 13.413178 6 C s
284 -13.166959 10 C px 197 12.093099 7 C px
256 -9.205513 9 C py 139 -7.902315 5 C px
Vector 113 Occ=0.000000D+00 E= 6.260996D-01
MO Center= 1.1D+00, 8.9D-02, 8.0D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.795453 7 C s 22 6.356396 1 Cl s
279 -6.364364 10 C s 76 6.286787 3 C s
51 -5.438387 2 C s 225 -5.465457 8 C s
227 -4.866665 8 C py 80 -4.270061 3 C s
138 -3.976745 5 C s 254 -3.436883 9 C s
Vector 114 Occ=0.000000D+00 E= 6.402305D-01
MO Center= 3.0D-01, -1.9D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 17.278638 10 C s 168 -15.270946 6 C px
196 15.285808 7 C s 225 -12.047385 8 C s
227 12.097049 8 C py 197 -11.389534 7 C px
51 -11.006789 2 C s 256 10.894190 9 C py
284 10.260005 10 C px 255 9.838738 9 C px
Vector 115 Occ=0.000000D+00 E= 6.463574D-01
MO Center= -6.1D-01, -3.6D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.322928 8 C s 167 -10.667535 6 C s
51 8.189825 2 C s 139 7.620550 5 C px
168 -6.243855 6 C px 254 -5.875311 9 C s
197 -5.214969 7 C px 81 5.182678 3 C px
279 5.050275 10 C s 22 4.870546 1 Cl s
Vector 116 Occ=0.000000D+00 E= 6.502245D-01
MO Center= 1.4D+00, 6.2D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.236308 3 C s 254 -14.355934 9 C s
284 12.369696 10 C px 139 12.299136 5 C px
283 11.651756 10 C s 255 10.365836 9 C px
285 -9.927365 10 C py 192 9.366100 7 C s
168 -9.063261 6 C px 256 8.724753 9 C py
Vector 117 Occ=0.000000D+00 E= 6.653256D-01
MO Center= 1.3D+00, 8.8D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.703181 7 C s 254 -11.499817 9 C s
284 11.116543 10 C px 167 -10.713794 6 C s
80 9.710962 3 C s 140 -9.536311 5 C py
168 -8.641364 6 C px 256 7.487606 9 C py
255 7.160840 9 C px 221 -7.036792 8 C s
Vector 118 Occ=0.000000D+00 E= 6.758391D-01
MO Center= 1.2D+00, -3.0D-01, 9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.479081 8 C s 47 7.891643 2 C s
22 -5.446429 1 Cl s 254 4.941131 9 C s
227 4.912618 8 C py 196 -4.821220 7 C s
51 -3.856932 2 C s 284 -3.686617 10 C px
76 -3.663791 3 C s 197 -3.665138 7 C px
Vector 119 Occ=0.000000D+00 E= 6.788483D-01
MO Center= -6.0D-01, -3.0D-02, 7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.752022 2 C s 168 18.896059 6 C px
196 -18.831680 7 C s 197 12.930749 7 C px
284 -12.709365 10 C px 227 -12.356445 8 C py
140 11.751933 5 C py 80 -11.422612 3 C s
255 -11.124295 9 C px 283 -10.530538 10 C s
Vector 120 Occ=0.000000D+00 E= 6.849361D-01
MO Center= 1.0D+00, 1.0D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.150828 3 C s 254 -17.286374 9 C s
139 16.382443 5 C px 284 10.209939 10 C px
285 -9.051170 10 C py 279 -8.465445 10 C s
167 -6.899518 6 C s 255 6.867717 9 C px
138 6.305813 5 C s 51 6.268078 2 C s
Vector 121 Occ=0.000000D+00 E= 6.882872D-01
MO Center= 4.1D-01, 1.9D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.888311 8 C s 284 -11.782698 10 C px
283 -11.275394 10 C s 138 9.721469 5 C s
256 -9.492042 9 C py 51 -9.397088 2 C s
47 7.722150 2 C s 227 -6.878423 8 C py
167 6.665607 6 C s 255 -6.282378 9 C px
Vector 122 Occ=0.000000D+00 E= 7.048383D-01
MO Center= 1.5D+00, 5.5D-01, -2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.046393 8 C s 196 -10.851912 7 C s
284 -7.823399 10 C px 254 7.047952 9 C s
80 -5.587124 3 C s 283 -5.296144 10 C s
138 4.316456 5 C s 47 3.533565 2 C s
81 -3.484795 3 C px 198 2.939239 7 C py
Vector 123 Occ=0.000000D+00 E= 7.130866D-01
MO Center= -7.1D-01, -7.7D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.188186 3 C s 254 -17.709066 9 C s
284 10.275206 10 C px 6 8.782134 1 Cl s
139 7.885544 5 C px 255 7.385160 9 C px
138 7.220356 5 C s 51 -6.677901 2 C s
140 -6.645566 5 C py 167 -6.020532 6 C s
Vector 124 Occ=0.000000D+00 E= 7.223370D-01
MO Center= 9.8D-01, 8.9D-01, -1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.261961 8 C s 283 -7.775966 10 C s
196 -7.129365 7 C s 284 -7.088005 10 C px
138 5.910613 5 C s 51 -5.827814 2 C s
255 -4.957030 9 C px 256 -3.719880 9 C py
227 -2.815890 8 C py 352 -2.737920 16 H s
Vector 125 Occ=0.000000D+00 E= 7.263385D-01
MO Center= 1.1D+00, 1.5D-01, 4.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.198142 2 C s 227 -7.521189 8 C py
76 6.732504 3 C s 254 -5.888782 9 C s
196 5.244192 7 C s 283 -5.042992 10 C s
197 4.986622 7 C px 255 -4.958386 9 C px
6 -3.992283 1 Cl s 81 3.627264 3 C px
Vector 126 Occ=0.000000D+00 E= 7.316092D-01
MO Center= 2.0D+00, 1.1D+00, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -13.466368 8 C s 51 13.194828 2 C s
192 -10.102947 7 C s 255 9.137399 9 C px
82 7.595275 3 C py 76 -7.489708 3 C s
81 7.469869 3 C px 227 6.501190 8 C py
283 6.506646 10 C s 140 -5.958509 5 C py
Vector 127 Occ=0.000000D+00 E= 7.496899D-01
MO Center= -1.2D-01, -6.3D-01, 6.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.271385 2 C s 80 -24.869525 3 C s
284 -17.191104 10 C px 254 15.876782 9 C s
76 -14.717732 3 C s 255 -14.347890 9 C px
168 13.339436 6 C px 227 -12.074929 8 C py
47 11.129169 2 C s 140 10.264000 5 C py
Vector 128 Occ=0.000000D+00 E= 7.588192D-01
MO Center= 7.3D-01, 4.3D-01, -3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -12.959936 7 C s 168 12.092588 6 C px
279 9.122473 10 C s 51 8.627060 2 C s
197 8.566335 7 C px 250 -8.411156 9 C s
80 7.507904 3 C s 169 7.269236 6 C py
81 6.451793 3 C px 163 6.423371 6 C s
Vector 129 Occ=0.000000D+00 E= 7.648168D-01
MO Center= 1.3D+00, -3.8D-02, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.742132 2 C s 80 -10.198249 3 C s
227 -8.633191 8 C py 196 7.381936 7 C s
138 -6.725033 5 C s 255 -6.372929 9 C px
283 -6.090874 10 C s 82 5.940584 3 C py
168 5.117488 6 C px 81 5.085957 3 C px
Vector 130 Occ=0.000000D+00 E= 7.719851D-01
MO Center= 1.0D+00, 6.3D-01, -9.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.910948 8 C s 227 10.117744 8 C py
51 -10.047591 2 C s 197 -8.873352 7 C px
167 -8.656476 6 C s 76 8.340692 3 C s
168 -7.919562 6 C px 196 -7.790986 7 C s
250 7.149053 9 C s 198 6.958001 7 C py
Vector 131 Occ=0.000000D+00 E= 7.774656D-01
MO Center= 6.5D-01, 3.6D-02, 3.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.588273 3 C s 139 18.771008 5 C px
254 -17.819023 9 C s 138 14.447855 5 C s
196 -14.437710 7 C s 285 -14.100143 10 C py
167 -12.089649 6 C s 255 9.621191 9 C px
163 8.978256 6 C s 81 7.752051 3 C px
Vector 132 Occ=0.000000D+00 E= 7.917632D-01
MO Center= 2.1D+00, 2.9D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 28.485887 8 C s 221 -18.088596 8 C s
196 -17.714268 7 C s 284 -14.341995 10 C px
283 -13.561936 10 C s 226 -11.293950 8 C px
51 -9.946385 2 C s 138 9.149296 5 C s
254 8.992520 9 C s 250 8.763731 9 C s
Vector 133 Occ=0.000000D+00 E= 7.965168D-01
MO Center= 1.6D+00, 2.9D-03, -4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 34.734301 8 C s 283 -20.866940 10 C s
254 -18.610906 9 C s 138 17.245137 5 C s
139 15.298280 5 C px 221 -14.552361 8 C s
196 -13.833706 7 C s 80 13.086035 3 C s
250 10.563866 9 C s 167 -10.216171 6 C s
Vector 134 Occ=0.000000D+00 E= 8.053269D-01
MO Center= 9.2D-01, 1.7D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 31.069106 7 C s 138 -16.115505 5 C s
139 -15.651500 5 C px 80 -12.601133 3 C s
225 -12.459439 8 C s 168 -11.028130 6 C px
192 -9.766802 7 C s 283 8.192425 10 C s
81 -6.025261 3 C px 163 6.041871 6 C s
Vector 135 Occ=0.000000D+00 E= 8.084144D-01
MO Center= -4.1D-01, -4.6D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 44.407544 2 C s 167 -14.645787 6 C s
139 14.495009 5 C px 82 10.805188 3 C py
81 10.190219 3 C px 22 -8.322094 1 Cl s
138 -7.730641 5 C s 80 -7.630572 3 C s
54 -7.459143 2 C pz 83 -5.823370 3 C pz
Vector 136 Occ=0.000000D+00 E= 8.129386D-01
MO Center= 1.8D+00, 3.1D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 27.987119 7 C s 254 -16.337744 9 C s
51 14.060488 2 C s 163 10.389949 6 C s
138 -10.028034 5 C s 285 8.948215 10 C py
140 -8.783293 5 C py 227 -8.657896 8 C py
226 8.325911 8 C px 284 7.561934 10 C px
Vector 137 Occ=0.000000D+00 E= 8.233538D-01
MO Center= 1.3D+00, 6.9D-01, -3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 22.964753 9 C s 196 -18.804263 7 C s
225 -17.485886 8 C s 139 -13.156507 5 C px
168 13.113572 6 C px 140 11.660012 5 C py
192 10.572089 7 C s 283 10.624806 10 C s
250 -10.336303 9 C s 256 10.105665 9 C py
Vector 138 Occ=0.000000D+00 E= 8.281151D-01
MO Center= 1.4D+00, 9.5D-01, -6.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.182851 9 C s 139 -11.278971 5 C px
225 -10.225264 8 C s 80 -9.362179 3 C s
283 8.319204 10 C s 51 -7.587369 2 C s
138 -6.904540 5 C s 163 -6.087024 6 C s
169 -6.036825 6 C py 226 5.452338 8 C px
Vector 139 Occ=0.000000D+00 E= 8.330281D-01
MO Center= 8.3D-01, 1.3D+00, -1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 29.072331 9 C s 80 -22.220078 3 C s
225 -19.813878 8 C s 139 -18.507093 5 C px
168 16.957048 6 C px 140 14.180028 5 C py
167 13.466225 6 C s 138 -11.555327 5 C s
284 -10.265354 10 C px 283 10.020679 10 C s
Vector 140 Occ=0.000000D+00 E= 8.367867D-01
MO Center= 9.3D-01, 1.9D-01, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.355303 8 C s 134 6.375137 5 C s
192 6.121783 7 C s 196 -5.481165 7 C s
250 -4.485825 9 C s 167 -4.438744 6 C s
226 -4.319188 8 C px 51 3.993712 2 C s
169 3.809283 6 C py 221 -3.372447 8 C s
Vector 141 Occ=0.000000D+00 E= 8.534731D-01
MO Center= 5.4D-01, 2.2D-01, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.492832 2 C s 76 12.162577 3 C s
134 -10.971428 5 C s 256 10.060797 9 C py
254 8.269294 9 C s 225 -8.075641 8 C s
250 -7.971925 9 C s 279 7.253005 10 C s
283 7.130028 10 C s 163 6.030719 6 C s
Vector 142 Occ=0.000000D+00 E= 8.587232D-01
MO Center= 1.0D+00, 2.4D-01, 1.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.768518 9 C s 225 -7.797373 8 C s
51 -7.470503 2 C s 167 7.014301 6 C s
196 -6.590934 7 C s 168 6.449087 6 C px
134 -5.553846 5 C s 47 5.151475 2 C s
139 -5.108555 5 C px 221 4.947739 8 C s
Vector 143 Occ=0.000000D+00 E= 8.728760D-01
MO Center= 9.4D-01, 2.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.492608 5 C s 80 -6.425621 3 C s
254 5.993500 9 C s 163 4.744873 6 C s
192 -4.156944 7 C s 225 4.088769 8 C s
250 -4.077533 9 C s 221 -3.698719 8 C s
284 -3.666551 10 C px 139 -3.203022 5 C px
Vector 144 Occ=0.000000D+00 E= 8.802297D-01
MO Center= 5.7D-01, 1.0D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.698759 7 C s 254 -8.166410 9 C s
163 -7.220918 6 C s 279 6.430009 10 C s
51 -5.889675 2 C s 76 4.492505 3 C s
221 -3.883014 8 C s 284 3.782750 10 C px
82 -3.560360 3 C py 168 -3.529364 6 C px
Vector 145 Occ=0.000000D+00 E= 8.883337D-01
MO Center= 5.2D-01, 5.3D-01, 5.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.162603 3 C s 138 7.498970 5 C s
279 7.472238 10 C s 163 -7.221102 6 C s
196 -7.209406 7 C s 168 6.510830 6 C px
197 5.898333 7 C px 140 4.819858 5 C py
167 4.664054 6 C s 225 -4.506176 8 C s
Vector 146 Occ=0.000000D+00 E= 9.143964D-01
MO Center= 7.5D-01, 2.7D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.698564 10 C s 192 -4.863846 7 C s
221 4.488734 8 C s 134 -4.359166 5 C s
163 4.366127 6 C s 196 -4.309057 7 C s
250 -4.191027 9 C s 47 -3.867511 2 C s
254 3.392740 9 C s 6 3.347633 1 Cl s
Vector 147 Occ=0.000000D+00 E= 9.272045D-01
MO Center= 1.4D+00, 3.7D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 17.099738 6 C s 192 -15.582934 7 C s
279 13.643417 10 C s 134 -13.290507 5 C s
250 -13.325752 9 C s 221 12.475415 8 C s
227 7.337825 8 C py 254 7.088367 9 C s
135 -6.271604 5 C px 255 6.113726 9 C px
Vector 148 Occ=0.000000D+00 E= 9.422687D-01
MO Center= 4.0D-01, 1.0D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.510418 3 C s 192 12.938161 7 C s
163 -11.328918 6 C s 139 9.994474 5 C px
138 7.081892 5 C s 254 -6.780292 9 C s
255 6.805306 9 C px 196 -6.483923 7 C s
285 -6.240046 10 C py 167 -6.048898 6 C s
Vector 149 Occ=0.000000D+00 E= 9.595012D-01
MO Center= 9.6D-01, 8.8D-02, -4.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.918213 3 C s 196 -11.270055 7 C s
139 9.933722 5 C px 47 -8.620041 2 C s
51 7.396599 2 C s 138 6.220178 5 C s
225 -6.163375 8 C s 284 6.165377 10 C px
192 5.474301 7 C s 255 5.419327 9 C px
Vector 150 Occ=0.000000D+00 E= 9.674646D-01
MO Center= 2.0D-01, 2.0D-01, 6.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.122347 3 C s 225 -7.474285 8 C s
47 -7.400557 2 C s 163 7.030607 6 C s
135 -6.072327 5 C px 77 -5.989238 3 C px
192 -5.761261 7 C s 221 5.122445 8 C s
165 -4.891241 6 C py 254 -4.869281 9 C s
Vector 151 Occ=0.000000D+00 E= 9.743903D-01
MO Center= 1.1D+00, 4.1D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.376037 8 C py 168 15.069679 6 C px
51 14.158168 2 C s 197 13.825203 7 C px
283 -10.198424 10 C s 167 10.139826 6 C s
255 -9.798537 9 C px 47 -8.123095 2 C s
223 8.009152 8 C py 140 7.248998 5 C py
Vector 152 Occ=0.000000D+00 E= 9.878637D-01
MO Center= 6.6D-01, -2.3D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.087862 10 C s 225 4.863379 8 C s
279 4.429784 10 C s 51 4.036818 2 C s
250 -3.904692 9 C s 192 -3.801708 7 C s
82 3.397009 3 C py 222 -3.172271 8 C px
47 3.044647 2 C s 256 -2.989281 9 C py
Vector 153 Occ=0.000000D+00 E= 1.013756D+00
MO Center= 4.3D-01, 8.3D-02, -4.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.112475 5 C py 279 7.289156 10 C s
225 -6.618141 8 C s 284 6.163926 10 C px
80 5.589390 3 C s 280 -5.562642 10 C px
283 4.945190 10 C s 163 -4.739677 6 C s
255 4.605290 9 C px 164 4.517203 6 C px
Vector 154 Occ=0.000000D+00 E= 1.022168D+00
MO Center= 6.5D-01, 2.7D-01, 5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.790331 5 C py 168 -8.368965 6 C px
163 -8.086669 6 C s 47 -7.260539 2 C s
167 -7.145756 6 C s 134 6.744471 5 C s
227 6.650253 8 C py 280 -6.623782 10 C px
197 -6.454815 7 C px 284 6.383706 10 C px
Vector 155 Occ=0.000000D+00 E= 1.031115D+00
MO Center= 7.8D-01, 3.9D-01, -7.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.561452 2 C s 192 -9.427627 7 C s
250 -5.842289 9 C s 167 5.772160 6 C s
279 5.701346 10 C s 221 5.460964 8 C s
284 -5.477278 10 C px 51 -5.425335 2 C s
163 5.308666 6 C s 254 4.583486 9 C s
Vector 156 Occ=0.000000D+00 E= 1.075612D+00
MO Center= 4.3D-01, -1.1D-02, 2.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.912942 5 C s 76 -8.782508 3 C s
51 -6.349342 2 C s 225 4.902395 8 C s
77 -4.117199 3 C px 196 -3.808114 7 C s
138 3.490722 5 C s 136 -3.383774 5 C py
281 -2.982036 10 C py 222 -2.825739 8 C px
Vector 157 Occ=0.000000D+00 E= 1.091056D+00
MO Center= 2.4D-01, 1.4D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.115232 5 C s 136 -7.258553 5 C py
78 6.849256 3 C py 168 -5.941244 6 C px
109 -5.858415 4 O s 197 -4.849099 7 C px
254 4.771120 9 C s 163 4.709903 6 C s
139 -4.611915 5 C px 227 4.492183 8 C py
Vector 158 Occ=0.000000D+00 E= 1.139183D+00
MO Center= 6.1D-01, 1.6D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.896415 7 C s 134 14.765392 5 C s
163 -14.101272 6 C s 221 -13.911593 8 C s
250 10.949092 9 C s 47 -8.346590 2 C s
222 6.827696 8 C px 252 6.742717 9 C py
254 6.306123 9 C s 80 -6.101756 3 C s
Vector 159 Occ=0.000000D+00 E= 1.154201D+00
MO Center= 7.5D-01, -1.3D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -19.751840 10 C s 250 18.805912 9 C s
221 -16.077242 8 C s 192 12.122954 7 C s
135 10.093591 5 C px 252 8.574731 9 C py
134 8.171918 5 C s 281 -8.130958 10 C py
163 -7.290750 6 C s 222 7.044851 8 C px
Vector 160 Occ=0.000000D+00 E= 1.160001D+00
MO Center= 9.3D-01, 5.6D-02, 7.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -13.712180 10 C s 250 13.278836 9 C s
221 -10.277040 8 C s 134 7.369983 5 C s
192 6.918709 7 C s 252 5.687464 9 C py
281 -5.706507 10 C py 47 -5.251540 2 C s
6 4.208114 1 Cl s 222 4.205060 8 C px
Vector 161 Occ=0.000000D+00 E= 1.164809D+00
MO Center= 3.0D-01, 3.4D-01, 8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.256407 10 C s 254 10.389127 9 C s
250 -8.355912 9 C s 80 -7.849249 3 C s
139 -7.609180 5 C px 136 7.477567 5 C py
221 7.234274 8 C s 138 -5.863508 5 C s
281 5.767731 10 C py 78 -5.346700 3 C py
Vector 162 Occ=0.000000D+00 E= 1.180493D+00
MO Center= 1.5D-01, 6.5D-02, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.263939 3 C s 136 9.266123 5 C py
163 -8.664924 6 C s 279 8.504518 10 C s
80 -7.166500 3 C s 135 6.469464 5 C px
134 -5.903503 5 C s 196 5.386685 7 C s
138 -4.632134 5 C s 168 -4.606269 6 C px
Vector 163 Occ=0.000000D+00 E= 1.200507D+00
MO Center= 1.7D-01, 5.2D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.891073 10 C s 254 8.970439 9 C s
138 -8.086408 5 C s 139 -7.795408 5 C px
192 -7.271846 7 C s 80 -7.088194 3 C s
163 6.803312 6 C s 164 6.823533 6 C px
135 -6.722832 5 C px 283 6.734764 10 C s
Vector 164 Occ=0.000000D+00 E= 1.205335D+00
MO Center= 9.6D-01, -2.1D-01, -2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.856845 9 C s 139 -7.482415 5 C px
76 -7.137807 3 C s 135 -7.123429 5 C px
80 -7.016669 3 C s 250 -5.867883 9 C s
163 5.830919 6 C s 279 5.423660 10 C s
167 4.617449 6 C s 280 4.332812 10 C px
Vector 165 Occ=0.000000D+00 E= 1.222595D+00
MO Center= 2.3D-01, 4.0D-01, 8.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.849995 9 C s 76 4.901554 3 C s
192 4.690886 7 C s 80 -4.504859 3 C s
225 3.855302 8 C s 109 -3.116630 4 O s
196 3.053171 7 C s 284 -2.683055 10 C px
134 2.429103 5 C s 221 -2.402462 8 C s
Vector 166 Occ=0.000000D+00 E= 1.240399D+00
MO Center= -4.9D-02, 6.2D-01, 9.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.580024 5 C s 163 -14.490134 6 C s
192 13.934906 7 C s 279 -13.190716 10 C s
250 10.950290 9 C s 135 9.734015 5 C px
221 -8.815223 8 C s 281 -8.607307 10 C py
252 6.148224 9 C py 164 -6.040154 6 C px
Vector 167 Occ=0.000000D+00 E= 1.243430D+00
MO Center= 1.4D+00, 8.7D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.834220 6 C s 76 2.690212 3 C s
225 -2.639781 8 C s 168 2.447583 6 C px
140 2.304720 5 C py 135 2.281597 5 C px
197 1.929229 7 C px 163 -1.789275 6 C s
227 -1.639835 8 C py 196 -1.616483 7 C s
Vector 168 Occ=0.000000D+00 E= 1.251596D+00
MO Center= 5.3D-01, 1.7D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.514811 5 C s 163 -12.532929 6 C s
167 -8.807871 6 C s 80 8.299262 3 C s
47 7.920910 2 C s 221 -7.798768 8 C s
192 7.364754 7 C s 168 -7.139345 6 C px
139 7.010319 5 C px 254 -6.268896 9 C s
Vector 169 Occ=0.000000D+00 E= 1.261271D+00
MO Center= -5.4D-01, 3.7D-01, 5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.744466 5 C px 76 5.059711 3 C s
284 4.638590 10 C px 81 4.490506 3 C px
167 -4.398142 6 C s 285 -4.103324 10 C py
80 3.904848 3 C s 51 3.867886 2 C s
225 -3.837476 8 C s 255 3.622417 9 C px
Vector 170 Occ=0.000000D+00 E= 1.270661D+00
MO Center= 6.4D-01, 3.4D-01, 1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.548910 10 C s 135 -11.048634 5 C px
221 9.870848 8 C s 250 -9.281059 9 C s
134 -9.167099 5 C s 281 7.858611 10 C py
51 -6.522509 2 C s 76 -6.377476 3 C s
163 5.836017 6 C s 139 -4.811904 5 C px
Vector 171 Occ=0.000000D+00 E= 1.292030D+00
MO Center= -4.6D-01, 1.5D-01, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.565832 10 C s 250 -11.670815 9 C s
134 -9.886642 5 C s 47 -6.704530 2 C s
167 -6.462086 6 C s 76 6.064520 3 C s
192 -5.897466 7 C s 196 5.835199 7 C s
284 5.730759 10 C px 254 -5.383190 9 C s
Vector 172 Occ=0.000000D+00 E= 1.298516D+00
MO Center= -6.7D-01, 1.9D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.775806 5 C s 279 -9.907102 10 C s
221 -6.592916 8 C s 163 -6.322571 6 C s
135 5.814454 5 C px 196 -5.446375 7 C s
192 5.122515 7 C s 225 5.130073 8 C s
281 -5.140390 10 C py 250 5.050458 9 C s
Vector 173 Occ=0.000000D+00 E= 1.313547D+00
MO Center= -4.7D-01, 6.9D-01, 2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.579211 2 C s 167 -8.325062 6 C s
81 7.777035 3 C px 284 6.010349 10 C px
139 5.875835 5 C px 82 5.832949 3 C py
83 -5.366958 3 C pz 76 4.936009 3 C s
138 -4.923491 5 C s 254 -4.533613 9 C s
Vector 174 Occ=0.000000D+00 E= 1.323092D+00
MO Center= 5.4D-01, 3.1D-01, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 9.994466 3 C s 279 9.718575 10 C s
250 -9.280404 9 C s 168 -8.193074 6 C px
47 -8.066691 2 C s 51 -7.677783 2 C s
225 7.282577 8 C s 197 -6.285370 7 C px
196 6.041272 7 C s 167 -5.632787 6 C s
Vector 175 Occ=0.000000D+00 E= 1.336340D+00
MO Center= 1.5D+00, 1.6D-01, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.586624 10 C s 80 -5.584640 3 C s
192 -5.123415 7 C s 284 -4.967706 10 C px
283 -4.442306 10 C s 196 -4.201867 7 C s
254 4.144915 9 C s 167 4.014188 6 C s
140 3.894195 5 C py 225 3.638379 8 C s
Vector 176 Occ=0.000000D+00 E= 1.353364D+00
MO Center= 9.5D-01, 1.1D+00, -5.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.975582 7 C s 279 -8.983914 10 C s
76 7.726922 3 C s 164 -7.119412 6 C px
135 6.805819 5 C px 196 -6.837658 7 C s
134 -5.698480 5 C s 223 -5.680755 8 C py
80 5.166486 3 C s 163 -4.931442 6 C s
Vector 177 Occ=0.000000D+00 E= 1.360910D+00
MO Center= 5.8D-01, 6.1D-01, -2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.418536 5 C s 80 -7.006622 3 C s
254 6.603765 9 C s 250 -6.268501 9 C s
139 -6.071595 5 C px 163 5.491743 6 C s
105 -4.581443 4 O s 76 -3.943263 3 C s
77 -3.905412 3 C px 225 3.785348 8 C s
Vector 178 Occ=0.000000D+00 E= 1.373678D+00
MO Center= 1.1D+00, 4.5D-01, -9.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.070324 8 C py 167 9.216061 6 C s
192 -9.030142 7 C s 255 -7.451559 9 C px
223 7.360415 8 C py 168 7.321740 6 C px
197 7.052329 7 C px 251 6.365194 9 C px
279 5.947627 10 C s 283 -5.551635 10 C s
Vector 179 Occ=0.000000D+00 E= 1.387871D+00
MO Center= 1.7D-01, 5.5D-01, 2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.324109 3 C s 225 12.264836 8 C s
51 -11.727738 2 C s 135 10.089093 5 C px
168 -9.589430 6 C px 134 -8.159128 5 C s
77 7.576708 3 C px 163 -7.296103 6 C s
221 6.642447 8 C s 165 5.565517 6 C py
Vector 180 Occ=0.000000D+00 E= 1.392568D+00
MO Center= -5.2D-01, 1.9D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.015057 2 C s 163 6.720074 6 C s
134 6.203562 5 C s 135 -6.077422 5 C px
82 5.518635 3 C py 78 5.487913 3 C py
80 -5.114935 3 C s 76 -4.902355 3 C s
136 -4.486534 5 C py 280 4.462136 10 C px
Vector 181 Occ=0.000000D+00 E= 1.399469D+00
MO Center= -4.7D-01, 4.8D-01, 4.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 6.444382 6 C s 196 -6.369319 7 C s
254 5.756231 9 C s 136 -5.597433 5 C py
168 5.456363 6 C px 47 5.284660 2 C s
140 5.006975 5 C py 81 -4.962728 3 C px
163 4.806251 6 C s 76 3.930201 3 C s
Vector 182 Occ=0.000000D+00 E= 1.422311D+00
MO Center= 5.3D-01, 5.2D-02, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.486038 7 C s 225 -5.553962 8 C s
251 -4.219996 9 C px 47 -4.101010 2 C s
283 3.672535 10 C s 280 -3.142126 10 C px
223 -2.977365 8 C py 255 2.957064 9 C px
134 2.941531 5 C s 138 -2.731113 5 C s
Vector 183 Occ=0.000000D+00 E= 1.447718D+00
MO Center= 1.1D+00, 6.4D-02, -3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.469129 9 C s 76 -7.501059 3 C s
225 -6.129010 8 C s 51 5.184778 2 C s
163 4.479826 6 C s 134 -4.255145 5 C s
280 -3.840289 10 C px 196 3.617282 7 C s
159 -2.697868 6 C s 22 -2.640690 1 Cl s
Vector 184 Occ=0.000000D+00 E= 1.450747D+00
MO Center= 5.0D-01, 3.9D-02, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.630306 5 C s 279 -9.782738 10 C s
250 8.209200 9 C s 163 -7.704903 6 C s
105 -6.887727 4 O s 280 -6.796457 10 C px
251 -5.844333 9 C px 80 -5.402348 3 C s
283 4.528913 10 C s 254 4.314178 9 C s
Vector 185 Occ=0.000000D+00 E= 1.466106D+00
MO Center= 4.9D-01, 2.1D-01, 9.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.864676 10 C s 283 -8.058313 10 C s
225 7.594873 8 C s 250 -7.296794 9 C s
255 -6.137740 9 C px 280 6.139444 10 C px
134 -5.907999 5 C s 105 5.862660 4 O s
284 -5.867281 10 C px 168 5.657043 6 C px
Vector 186 Occ=0.000000D+00 E= 1.473811D+00
MO Center= 7.4D-01, 3.9D-02, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.477395 10 C s 80 10.377443 3 C s
254 -10.333589 9 C s 134 -9.901607 5 C s
163 -9.530613 6 C s 139 8.268324 5 C px
192 5.803046 7 C s 136 5.492801 5 C py
138 5.296396 5 C s 81 4.713849 3 C px
Vector 187 Occ=0.000000D+00 E= 1.486443D+00
MO Center= 1.2D+00, 2.8D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.931097 10 C s 225 6.700709 8 C s
134 -6.067949 5 C s 283 -5.009671 10 C s
47 -4.206439 2 C s 256 -3.724887 9 C py
284 -3.003696 10 C px 196 -2.687895 7 C s
51 2.671043 2 C s 76 -2.512023 3 C s
Vector 188 Occ=0.000000D+00 E= 1.497918D+00
MO Center= 9.6D-01, 1.6D-01, -7.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.416767 7 C s 225 -5.901420 8 C s
76 5.192707 3 C s 105 4.752984 4 O s
251 3.519504 9 C px 138 -3.463623 5 C s
284 3.458898 10 C px 254 -3.409534 9 C s
279 3.249849 10 C s 77 3.100185 3 C px
Vector 189 Occ=0.000000D+00 E= 1.512437D+00
MO Center= 6.4D-01, -1.2D-01, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.561445 10 C s 134 -9.098931 5 C s
225 6.077841 8 C s 283 -5.311496 10 C s
80 -5.059583 3 C s 192 4.490394 7 C s
221 -4.467785 8 C s 51 4.342141 2 C s
275 -4.198855 10 C s 105 -4.125433 4 O s
Vector 190 Occ=0.000000D+00 E= 1.515581D+00
MO Center= 1.8D+00, 1.8D-01, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 18.726113 9 C s 80 11.039750 3 C s
254 -9.758890 9 C s 279 -9.695153 10 C s
139 7.271063 5 C px 134 -7.055118 5 C s
280 -6.517243 10 C px 285 -6.521162 10 C py
192 -6.398567 7 C s 138 6.143992 5 C s
Vector 191 Occ=0.000000D+00 E= 1.519431D+00
MO Center= 4.5D-01, 2.6D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.422205 5 C s 76 -9.736164 3 C s
254 6.199258 9 C s 279 6.228995 10 C s
80 -5.753712 3 C s 192 -5.185413 7 C s
139 -5.118095 5 C px 163 -4.494118 6 C s
77 -3.747057 3 C px 135 -3.695697 5 C px
Vector 192 Occ=0.000000D+00 E= 1.524995D+00
MO Center= 1.5D+00, 4.2D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 15.112505 9 C s 221 -13.233955 8 C s
252 8.400133 9 C py 223 7.469497 8 C py
163 6.990441 6 C s 192 -6.710128 7 C s
225 6.686008 8 C s 80 -5.920292 3 C s
136 -5.775945 5 C py 255 -5.727442 9 C px
Vector 193 Occ=0.000000D+00 E= 1.550876D+00
MO Center= 1.8D+00, 9.8D-01, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.134812 5 C s 225 -10.184621 8 C s
51 -6.127238 2 C s 192 -5.794867 7 C s
139 -5.539786 5 C px 196 4.857478 7 C s
105 4.783149 4 O s 167 4.802115 6 C s
250 -4.443306 9 C s 135 3.812186 5 C px
Vector 194 Occ=0.000000D+00 E= 1.554603D+00
MO Center= 1.9D+00, 7.2D-01, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.654253 3 C s 134 8.611885 5 C s
255 8.124476 9 C px 163 -7.858017 6 C s
192 -7.545999 7 C s 139 6.578630 5 C px
227 5.457333 8 C py 285 -4.749511 10 C py
254 -4.650315 9 C s 283 4.653179 10 C s
Vector 195 Occ=0.000000D+00 E= 1.565654D+00
MO Center= 4.1D-01, 8.1D-01, 1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.318975 5 C py 51 9.921636 2 C s
167 -8.425399 6 C s 164 7.606047 6 C px
163 -6.165501 6 C s 165 5.936622 6 C py
193 5.836278 7 C px 197 -5.738869 7 C px
227 5.408251 8 C py 280 -5.339136 10 C px
Vector 196 Occ=0.000000D+00 E= 1.570982D+00
MO Center= 1.3D+00, 3.9D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.610983 5 C py 221 6.163477 8 C s
279 5.682179 10 C s 250 -4.703473 9 C s
192 -4.344489 7 C s 164 4.241097 6 C px
252 -4.213241 9 C py 223 -3.920850 8 C py
227 3.653889 8 C py 281 3.478827 10 C py
Vector 197 Occ=0.000000D+00 E= 1.581951D+00
MO Center= 1.1D+00, 1.1D-01, -7.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.370250 8 C s 80 -8.874834 3 C s
196 7.492345 7 C s 138 -6.872842 5 C s
169 -6.202593 6 C py 254 6.130826 9 C s
192 -5.554744 7 C s 139 -4.965114 5 C px
285 4.977120 10 C py 197 -4.593052 7 C px
Vector 198 Occ=0.000000D+00 E= 1.597628D+00
MO Center= 2.5D-01, -1.5D-01, 3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.267962 2 C s 254 -7.483410 9 C s
283 -7.179494 10 C s 225 6.465196 8 C s
136 -6.361357 5 C py 280 5.763460 10 C px
250 -5.469800 9 C s 251 5.470172 9 C px
227 -5.441828 8 C py 196 5.176069 7 C s
Vector 199 Occ=0.000000D+00 E= 1.624709D+00
MO Center= 1.1D-01, 2.0D-01, 4.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.442793 10 C s 136 12.509532 5 C py
281 8.427512 10 C py 134 -7.276975 5 C s
51 6.403934 2 C s 250 -5.219775 9 C s
196 4.793138 7 C s 168 -4.410394 6 C px
76 4.299502 3 C s 163 -4.278375 6 C s
Vector 200 Occ=0.000000D+00 E= 1.641370D+00
MO Center= 1.4D+00, 8.3D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.838115 7 C s 134 13.756890 5 C s
163 -13.743522 6 C s 221 -11.643395 8 C s
250 10.527046 9 C s 279 -9.978546 10 C s
254 -6.950363 9 C s 47 -6.865104 2 C s
196 6.106537 7 C s 168 -6.062893 6 C px
Vector 201 Occ=0.000000D+00 E= 1.653867D+00
MO Center= -6.2D-03, -4.9D-02, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.469878 2 C s 225 7.785143 8 C s
163 -6.906582 6 C s 136 5.960688 5 C py
168 -4.891305 6 C px 165 4.691465 6 C py
279 3.938512 10 C s 43 -3.833055 2 C s
105 3.742960 4 O s 135 3.719309 5 C px
Vector 202 Occ=0.000000D+00 E= 1.670340D+00
MO Center= -5.5D-01, -2.8D-01, 9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.682653 2 C s 80 -17.621532 3 C s
279 -14.633810 10 C s 134 13.961545 5 C s
254 11.693246 9 C s 76 -9.599134 3 C s
284 -9.134177 10 C px 168 8.064688 6 C px
136 -7.913303 5 C py 255 -7.784138 9 C px
Vector 203 Occ=0.000000D+00 E= 1.686657D+00
MO Center= 1.0D+00, 3.4D-01, -1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.801371 8 C s 221 -8.578674 8 C s
196 -8.477816 7 C s 134 -6.659898 5 C s
283 -5.737424 10 C s 47 5.615375 2 C s
226 -4.892345 8 C px 138 4.790247 5 C s
250 4.646568 9 C s 139 4.322157 5 C px
Vector 204 Occ=0.000000D+00 E= 1.695825D+00
MO Center= 2.4D+00, 2.6D-01, -3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.849060 8 C s 221 -15.876599 8 C s
196 -15.111393 7 C s 138 14.436882 5 C s
283 -14.126857 10 C s 250 13.654312 9 C s
192 11.742410 7 C s 139 9.991614 5 C px
226 -9.411665 8 C px 256 -8.084041 9 C py
Vector 205 Occ=0.000000D+00 E= 1.706369D+00
MO Center= 1.2D+00, 1.3D+00, -4.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 21.893464 6 C s 254 -19.849329 9 C s
51 19.181968 2 C s 192 -17.808212 7 C s
196 15.538088 7 C s 139 13.038695 5 C px
221 11.223649 8 C s 140 -10.157893 5 C py
134 -8.744746 5 C s 167 -8.416878 6 C s
Vector 206 Occ=0.000000D+00 E= 1.711711D+00
MO Center= 7.8D-01, -5.6D-01, -3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 20.115118 10 C s 196 -18.176603 7 C s
250 -14.845493 9 C s 134 -12.148444 5 C s
51 11.015051 2 C s 163 8.556140 6 C s
254 7.644137 9 C s 140 7.300539 5 C py
221 7.176402 8 C s 168 6.383297 6 C px
Vector 207 Occ=0.000000D+00 E= 1.739357D+00
MO Center= -1.6D-01, 8.4D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.661532 7 C s 138 -9.407854 5 C s
47 -8.496812 2 C s 80 -8.039613 3 C s
163 6.969511 6 C s 225 -6.733298 8 C s
139 -6.356741 5 C px 76 6.300371 3 C s
134 -6.273293 5 C s 135 -5.032836 5 C px
Vector 208 Occ=0.000000D+00 E= 1.775154D+00
MO Center= 8.1D-01, 5.6D-01, 9.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.171105 5 C s 76 -5.290838 3 C s
80 -4.612938 3 C s 254 4.397800 9 C s
51 3.677948 2 C s 47 -3.619583 2 C s
225 -3.507786 8 C s 168 3.438009 6 C px
140 2.601859 5 C py 163 -2.594749 6 C s
Vector 209 Occ=0.000000D+00 E= 1.804888D+00
MO Center= -6.6D-01, 3.5D-01, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.110492 2 C s 51 -8.058149 2 C s
168 -6.956930 6 C px 77 5.819255 3 C px
135 5.702850 5 C px 80 5.591097 3 C s
254 -4.760210 9 C s 134 -4.633560 5 C s
225 4.628832 8 C s 140 -4.475663 5 C py
Vector 210 Occ=0.000000D+00 E= 1.855808D+00
MO Center= 1.9D+00, 1.3D+00, -3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 9.634006 6 C px 134 -6.845442 5 C s
227 -6.764199 8 C py 167 6.458816 6 C s
197 6.018764 7 C px 51 5.518569 2 C s
221 5.285964 8 C s 165 -4.876421 6 C py
225 -4.888245 8 C s 255 -4.823989 9 C px
Vector 211 Occ=0.000000D+00 E= 1.881529D+00
MO Center= 1.4D+00, 4.1D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.470919 5 C s 250 7.361381 9 C s
279 -7.011304 10 C s 163 -6.824475 6 C s
281 -4.923989 10 C py 168 3.246348 6 C px
330 3.219486 14 H s 193 -2.982626 7 C px
6 2.899431 1 Cl s 221 -2.908297 8 C s
Vector 212 Occ=0.000000D+00 E= 1.900385D+00
MO Center= 5.0D-01, -1.1D-01, -2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.280348 1 Cl s 227 7.320669 8 C py
197 -5.850310 7 C px 255 5.740969 9 C px
168 -5.140301 6 C px 283 5.154187 10 C s
167 -4.971003 6 C s 284 4.533847 10 C px
169 -3.595280 6 C py 47 -3.557197 2 C s
Vector 213 Occ=0.000000D+00 E= 1.916027D+00
MO Center= -1.2D+00, -3.5D-01, -3.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.395677 1 Cl s 225 -5.307805 8 C s
22 -4.427409 1 Cl s 47 -3.862138 2 C s
37 -3.693802 1 Cl dzz 32 -3.514612 1 Cl dxx
35 -3.521794 1 Cl dyy 135 -2.900426 5 C px
76 -2.803638 3 C s 279 2.592944 10 C s
Vector 214 Occ=0.000000D+00 E= 1.950378D+00
MO Center= 1.0D+00, 6.9D-01, -7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.702365 8 C py 197 4.649669 7 C px
167 4.552269 6 C s 169 3.727294 6 C py
340 3.733547 15 H s 164 -3.523868 6 C px
255 -3.491788 9 C px 320 -3.488308 13 H s
283 -3.457800 10 C s 265 3.340675 9 C dxy
Vector 215 Occ=0.000000D+00 E= 1.972716D+00
MO Center= -8.8D-01, 1.4D-01, 2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.356745 1 Cl s 279 6.407971 10 C s
250 -3.920302 9 C s 136 3.580068 5 C py
51 -2.936451 2 C s 281 2.668118 10 C py
35 -2.275686 1 Cl dyy 32 -2.208290 1 Cl dxx
37 -2.114757 1 Cl dzz 135 -2.105425 5 C px
Vector 216 Occ=0.000000D+00 E= 2.042951D+00
MO Center= -8.6D-01, 7.5D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.818556 2 C s 6 6.380228 1 Cl s
43 4.287589 2 C s 90 -3.519212 3 C dxx
105 3.466338 4 O s 22 -2.652110 1 Cl s
66 2.606565 2 C dzz 279 -2.553464 10 C s
61 2.527722 2 C dxx 72 -2.477311 3 C s
Vector 217 Occ=0.000000D+00 E= 2.126521D+00
MO Center= 2.4D+00, -1.2D-01, -5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.830256 8 C s 223 4.747856 8 C py
136 -3.865950 5 C py 251 3.861023 9 C px
135 -3.650336 5 C px 252 3.530429 9 C py
165 -3.114578 6 C py 280 2.968611 10 C px
238 -2.916954 8 C dyy 264 2.813035 9 C dxx
Vector 218 Occ=0.000000D+00 E= 2.159724D+00
MO Center= 1.4D+00, -1.1D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.070271 9 C s 265 4.148723 9 C dxy
51 3.992110 2 C s 279 -3.995882 10 C s
294 3.565478 10 C dxy 236 2.950973 8 C dxy
280 -2.817743 10 C px 135 2.260414 5 C px
254 2.245609 9 C s 196 -2.230390 7 C s
Vector 219 Occ=0.000000D+00 E= 2.191705D+00
MO Center= 5.0D-01, 8.8D-01, -9.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.322909 5 C dyy 192 -3.329328 7 C s
134 2.899748 5 C s 225 2.800186 8 C s
293 -2.671214 10 C dxx 80 -2.544548 3 C s
163 2.551298 6 C s 136 -2.357621 5 C py
279 -2.246304 10 C s 294 2.241667 10 C dxy
Vector 220 Occ=0.000000D+00 E= 2.219095D+00
MO Center= 8.9D-01, 9.8D-01, -5.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -4.745559 10 C s 238 -4.659067 8 C dyy
265 4.547839 9 C dxy 47 4.359676 2 C s
207 -4.164781 7 C dxy 294 3.830992 10 C dxy
178 -3.756912 6 C dxy 250 3.359374 9 C s
206 3.105451 7 C dxx 192 3.076471 7 C s
Vector 221 Occ=0.000000D+00 E= 2.240210D+00
MO Center= 6.4D-01, 8.2D-01, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.421975 3 C s 275 -5.371771 10 C s
151 4.982152 5 C dyy 177 -4.715963 6 C dxx
130 4.622903 5 C s 134 -4.344813 5 C s
149 -3.923173 5 C dxy 238 -3.936094 8 C dyy
188 3.706536 7 C s 207 -3.629017 7 C dxy
Vector 222 Occ=0.000000D+00 E= 2.292341D+00
MO Center= -1.3D-01, 4.6D-01, 9.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.833916 16 H s 296 -4.200259 10 C dyy
76 4.126567 3 C s 246 4.058837 9 C s
149 3.901346 5 C dxy 293 -3.907312 10 C dxx
148 3.854095 5 C dxx 275 -3.789704 10 C s
91 3.643013 3 C dxy 159 -3.583124 6 C s
Vector 223 Occ=0.000000D+00 E= 2.395640D+00
MO Center= 3.8D-01, 7.1D-02, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.251210 10 C dxy 350 -6.166596 16 H s
178 -5.177541 6 C dxy 148 -4.951892 5 C dxx
296 4.459573 10 C dyy 320 -4.387462 13 H s
254 -4.255119 9 C s 151 4.004769 5 C dyy
284 3.901668 10 C px 225 -3.818148 8 C s
Vector 224 Occ=0.000000D+00 E= 2.422002D+00
MO Center= -2.1D+00, -1.6D+00, -1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.897005 7 C s 51 -2.553242 2 C s
250 2.435450 9 C s 80 2.352855 3 C s
168 -2.303135 6 C px 284 2.024263 10 C px
254 -1.802628 9 C s 255 1.793601 9 C px
17 1.654810 1 Cl py 82 -1.618383 3 C py
Vector 225 Occ=0.000000D+00 E= 2.458544D+00
MO Center= -2.0D+00, -1.5D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.210822 2 C s 294 3.204439 10 C dxy
196 3.014869 7 C s 265 2.447022 9 C dxy
140 -2.261474 5 C py 350 -2.225990 16 H s
178 -1.866504 6 C dxy 151 1.816126 5 C dyy
148 -1.757289 5 C dxx 352 1.754740 16 H s
Vector 226 Occ=0.000000D+00 E= 2.475136D+00
MO Center= 1.3D+00, 2.9D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.558954 15 H s 265 9.633913 9 C dxy
267 -8.145887 9 C dyy 350 -8.179521 16 H s
294 7.845906 10 C dxy 250 7.452223 9 C s
235 6.739384 8 C dxx 330 -6.690385 14 H s
296 6.451484 10 C dyy 246 -6.347869 9 C s
Vector 227 Occ=0.000000D+00 E= 2.518543D+00
MO Center= -2.1D+00, -1.6D+00, -1.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.338149 2 C s 76 -5.644123 3 C s
134 3.527116 5 C s 225 -3.542600 8 C s
47 3.002304 2 C s 81 2.601287 3 C px
82 2.199543 3 C py 168 2.122797 6 C px
196 -1.640619 7 C s 54 -1.598984 2 C pz
Vector 228 Occ=0.000000D+00 E= 2.555740D+00
MO Center= -2.2D+00, -1.7D+00, -6.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.957616 3 C s 284 5.965984 10 C px
254 -4.949917 9 C s 168 -4.098697 6 C px
283 3.849597 10 C s 255 3.743951 9 C px
196 3.672623 7 C s 285 -3.391142 10 C py
47 -3.358272 2 C s 279 3.270049 10 C s
Vector 229 Occ=0.000000D+00 E= 2.565176D+00
MO Center= -2.0D+00, -1.6D+00, -9.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.770777 6 C px 50 1.636020 2 C pz
51 1.464011 2 C s 151 -1.462618 5 C dyy
265 -1.394999 9 C dxy 22 -1.315984 1 Cl s
250 1.269028 9 C s 294 -1.266210 10 C dxy
16 1.225113 1 Cl px 130 -1.219347 5 C s
Vector 230 Occ=0.000000D+00 E= 2.629732D+00
MO Center= -1.3D+00, 9.2D-02, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.497397 2 C s 250 -4.461524 9 C s
149 -4.300191 5 C dxy 279 4.186204 10 C s
81 3.574353 3 C px 91 -3.428290 3 C dxy
296 -3.322346 10 C dyy 350 3.087385 16 H s
275 -3.006663 10 C s 340 -2.898056 15 H s
Vector 231 Occ=0.000000D+00 E= 2.646485D+00
MO Center= -2.0D+00, -1.5D+00, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -7.085188 3 C s 51 6.740737 2 C s
254 4.059332 9 C s 284 -3.794430 10 C px
255 -3.408623 9 C px 105 -3.244642 4 O s
134 3.259707 5 C s 285 2.711285 10 C py
76 -2.653711 3 C s 283 -2.651993 10 C s
Vector 232 Occ=0.000000D+00 E= 2.673008D+00
MO Center= -1.7D+00, -9.4D-01, 6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.285078 10 C s 196 3.638836 7 C s
138 -3.327210 5 C s 80 -3.277612 3 C s
51 3.010395 2 C s 134 -2.997780 5 C s
149 -2.974417 5 C dxy 350 2.898797 16 H s
296 -2.807592 10 C dyy 340 -2.770157 15 H s
Vector 233 Occ=0.000000D+00 E= 2.730921D+00
MO Center= -1.7D+00, 8.9D-01, 2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.790833 4 O s 78 -5.578171 3 C py
107 -4.453261 4 O py 134 -4.314866 5 C s
47 -4.120463 2 C s 109 3.777416 4 O s
77 3.601160 3 C px 91 3.582853 3 C dxy
72 -3.156209 3 C s 106 3.063992 4 O px
Vector 234 Occ=0.000000D+00 E= 2.807429D+00
MO Center= -3.4D-01, -5.2D-01, 5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.214286 1 Cl s 51 -2.572737 2 C s
105 -2.557368 4 O s 134 2.016256 5 C s
196 -1.906062 7 C s 76 -1.678648 3 C s
78 1.611049 3 C py 279 -1.590651 10 C s
254 1.561073 9 C s 300 -1.395290 11 H s
Vector 235 Occ=0.000000D+00 E= 2.820323D+00
MO Center= 3.2D-01, -3.5D-01, -5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.734888 1 Cl s 51 -3.310176 2 C s
80 2.564604 3 C s 138 2.166313 5 C s
196 -2.173237 7 C s 254 -1.919028 9 C s
139 1.850983 5 C px 47 -1.678281 2 C s
302 1.543484 11 H s 285 -1.470159 10 C py
Vector 236 Occ=0.000000D+00 E= 2.935457D+00
MO Center= -1.6D-01, -5.8D-02, 3.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.323232 2 C s 80 3.300020 3 C s
225 -3.003018 8 C s 300 -2.659384 11 H s
283 2.511079 10 C s 284 2.474106 10 C px
76 -2.441141 3 C s 256 2.408081 9 C py
51 -2.305455 2 C s 6 -2.082192 1 Cl s
Vector 237 Occ=0.000000D+00 E= 2.968063D+00
MO Center= 1.9D+00, 2.1D-02, -3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.621659 7 C s 80 -1.440700 3 C s
285 1.229094 10 C py 139 -1.109916 5 C px
352 1.108162 16 H s 76 1.098017 3 C s
135 1.090943 5 C px 220 -1.044351 8 C pz
279 -0.985504 10 C s 51 -0.978998 2 C s
Vector 238 Occ=0.000000D+00 E= 2.973534D+00
MO Center= 1.2D+00, 7.3D-01, -4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.677258 2 C s 80 -2.218658 3 C s
310 2.115037 12 H s 284 -1.606718 10 C px
225 1.525478 8 C s 82 1.196389 3 C py
254 1.153778 9 C s 340 1.044957 15 H s
162 0.972701 6 C pz 43 -0.941568 2 C s
Vector 239 Occ=0.000000D+00 E= 2.984277D+00
MO Center= 6.9D-01, -1.8D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.488267 9 C s 340 3.129030 15 H s
310 3.005681 12 H s 77 -2.095845 3 C px
135 -2.086644 5 C px 80 -1.955549 3 C s
48 1.853538 2 C px 134 1.799965 5 C s
265 1.633590 9 C dxy 139 -1.515930 5 C px
Vector 240 Occ=0.000000D+00 E= 3.010599D+00
MO Center= 1.8D+00, -1.1D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.027638 9 C s 51 -3.513265 2 C s
340 3.489703 15 H s 139 -2.844019 5 C px
330 2.818357 14 H s 310 -2.502990 12 H s
252 2.368775 9 C py 134 2.235013 5 C s
76 -2.125641 3 C s 250 1.911831 9 C s
Vector 241 Occ=0.000000D+00 E= 3.034370D+00
MO Center= 4.5D-01, 9.1D-02, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.215262 2 C s 310 -2.793135 12 H s
163 1.604338 6 C s 81 1.586673 3 C px
43 1.574162 2 C s 47 1.352351 2 C s
300 -1.245553 11 H s 225 -1.211665 8 C s
168 1.193114 6 C px 6 -1.182803 1 Cl s
Vector 242 Occ=0.000000D+00 E= 3.061115D+00
MO Center= 1.6D-01, -9.9D-02, 4.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.413807 2 C s 300 -3.418567 11 H s
76 -2.847949 3 C s 78 2.402696 3 C py
350 2.226129 16 H s 281 1.920950 10 C py
163 1.651452 6 C s 135 -1.632140 5 C px
48 1.543864 2 C px 279 1.543907 10 C s
Vector 243 Occ=0.000000D+00 E= 3.088758D+00
MO Center= 1.2D-01, 5.4D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.917487 2 C s 196 -2.130994 7 C s
279 2.038536 10 C s 254 1.716640 9 C s
47 -1.452468 2 C s 250 -1.276785 9 C s
133 -1.220358 5 C pz 140 1.216575 5 C py
78 -1.177357 3 C py 310 1.174311 12 H s
Vector 244 Occ=0.000000D+00 E= 3.149652D+00
MO Center= 5.5D-01, 9.1D-01, 6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.760588 13 H s 163 4.484506 6 C s
350 -3.613404 16 H s 159 -3.317955 6 C s
165 -3.042496 6 C py 281 -2.991355 10 C py
250 2.805784 9 C s 105 2.632471 4 O s
192 -2.378604 7 C s 279 -2.352994 10 C s
Vector 245 Occ=0.000000D+00 E= 3.165133D+00
MO Center= 1.1D+00, 5.7D-01, -7.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.250271 3 C s 225 -3.265535 8 C s
283 3.223477 10 C s 134 -3.172583 5 C s
330 -3.181340 14 H s 163 2.708493 6 C s
222 2.675823 8 C px 256 2.091731 9 C py
221 -2.014012 8 C s 51 -1.980421 2 C s
Vector 246 Occ=0.000000D+00 E= 3.201134D+00
MO Center= 1.4D+00, -1.2D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.286117 7 C s 167 -3.939606 6 C s
168 -3.868228 6 C px 47 3.768893 2 C s
254 -3.634802 9 C s 284 3.569562 10 C px
221 3.483209 8 C s 279 -3.471435 10 C s
135 3.121280 5 C px 330 2.847462 14 H s
Vector 247 Occ=0.000000D+00 E= 3.221849D+00
MO Center= 5.3D-01, 3.9D-01, 7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.612086 3 C s 225 2.259692 8 C s
163 -1.768768 6 C s 284 -1.739478 10 C px
135 1.727604 5 C px 81 -1.691624 3 C px
149 1.519528 5 C dxy 283 -1.470835 10 C s
350 -1.339394 16 H s 80 -1.328618 3 C s
Vector 248 Occ=0.000000D+00 E= 3.254486D+00
MO Center= 1.4D+00, 1.9D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.785555 2 C s 47 2.616469 2 C s
221 2.343599 8 C s 300 -1.610947 11 H s
222 -1.378623 8 C px 196 -1.366584 7 C s
330 1.322823 14 H s 284 -1.301669 10 C px
279 -1.251158 10 C s 80 -1.199595 3 C s
Vector 249 Occ=0.000000D+00 E= 3.270006D+00
MO Center= -4.7D-02, 7.5D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -4.461543 6 C s 105 4.327950 4 O s
168 -4.292689 6 C px 254 -3.911381 9 C s
196 3.396645 7 C s 140 -3.065925 5 C py
284 2.980745 10 C px 80 2.628075 3 C s
225 2.530089 8 C s 255 2.528469 9 C px
Vector 250 Occ=0.000000D+00 E= 3.278575D+00
MO Center= 1.5D+00, 5.5D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.216974 2 C s 225 -1.256314 8 C s
168 1.219364 6 C px 196 -1.149545 7 C s
163 1.074466 6 C s 81 1.048825 3 C px
134 -0.970015 5 C s 191 -0.802489 7 C pz
169 0.713559 6 C py 310 0.710915 12 H s
Vector 251 Occ=0.000000D+00 E= 3.301146D+00
MO Center= 7.9D-01, 7.4D-01, -8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.009700 4 O s 221 2.446467 8 C s
225 2.241356 8 C s 109 -1.731213 4 O s
139 1.713288 5 C px 252 -1.605726 9 C py
254 -1.605135 9 C s 80 1.485387 3 C s
167 -1.475076 6 C s 320 -1.424723 13 H s
Vector 252 Occ=0.000000D+00 E= 3.330116D+00
MO Center= -2.3D-01, 1.0D-01, 5.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.637718 2 C s 105 -2.890130 4 O s
225 2.768994 8 C s 51 2.538313 2 C s
80 -2.492551 3 C s 310 2.295054 12 H s
48 2.138950 2 C px 250 -1.668934 9 C s
300 -1.504042 11 H s 279 1.471731 10 C s
Vector 253 Occ=0.000000D+00 E= 3.339533D+00
MO Center= 4.1D-02, 2.5D-01, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.653298 4 O s 80 5.866725 3 C s
134 -3.778965 5 C s 284 2.946904 10 C px
254 -2.836107 9 C s 255 2.424491 9 C px
47 -2.267675 2 C s 225 -2.101910 8 C s
139 2.055569 5 C px 136 2.000721 5 C py
Vector 254 Occ=0.000000D+00 E= 3.358286D+00
MO Center= 9.7D-01, 8.8D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.737751 4 O s 51 4.752642 2 C s
80 4.434438 3 C s 254 -2.870364 9 C s
139 2.805467 5 C px 279 -2.811489 10 C s
134 2.623538 5 C s 221 -2.322055 8 C s
109 -2.182887 4 O s 225 -1.973096 8 C s
Vector 255 Occ=0.000000D+00 E= 3.386574D+00
MO Center= 1.6D+00, 2.6D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.952006 8 C s 279 6.604362 10 C s
250 -6.297003 9 C s 134 -6.066088 5 C s
163 4.748069 6 C s 281 3.953985 10 C py
252 -3.795593 9 C py 225 -3.581052 8 C s
47 -2.994734 2 C s 135 -2.861516 5 C px
Vector 256 Occ=0.000000D+00 E= 3.426523D+00
MO Center= 8.6D-01, 5.2D-01, 3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.473551 9 C s 320 2.348444 13 H s
47 2.270856 2 C s 280 -2.270563 10 C px
105 -2.124307 4 O s 279 -2.107145 10 C s
300 -2.031698 11 H s 164 2.008697 6 C px
197 -1.849037 7 C px 78 1.800295 3 C py
Vector 257 Occ=0.000000D+00 E= 3.450288D+00
MO Center= 2.0D-01, -3.9D-02, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.795756 5 C s 225 3.069889 8 C s
283 -2.751822 10 C s 300 -2.617890 11 H s
281 -2.486599 10 C py 163 -2.057669 6 C s
47 -2.037380 2 C s 135 2.019866 5 C px
43 1.984811 2 C s 80 -1.864573 3 C s
Vector 258 Occ=0.000000D+00 E= 3.463585D+00
MO Center= 1.6D+00, 2.5D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.352047 9 C s 76 -2.571965 3 C s
80 -2.179154 3 C s 139 -1.662661 5 C px
285 1.435872 10 C py 246 -1.421884 9 C s
134 1.374586 5 C s 136 1.359024 5 C py
283 -1.300949 10 C s 227 -1.188436 8 C py
Vector 259 Occ=0.000000D+00 E= 3.472102D+00
MO Center= 1.8D+00, 3.9D-01, -2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.054632 9 C s 196 1.888509 7 C s
136 1.447562 5 C py 225 -1.391324 8 C s
246 -1.386943 9 C s 280 -1.242168 10 C px
139 -1.194236 5 C px 138 -1.130855 5 C s
269 -1.094580 9 C dzz 330 -1.061402 14 H s
Vector 260 Occ=0.000000D+00 E= 3.488120D+00
MO Center= 1.3D+00, 2.2D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.744771 9 C s 80 2.584546 3 C s
51 2.183245 2 C s 255 2.129237 9 C px
139 2.045657 5 C px 167 -1.786243 6 C s
196 -1.683515 7 C s 246 1.686087 9 C s
264 1.566433 9 C dxx 226 -1.518557 8 C px
Vector 261 Occ=0.000000D+00 E= 3.498027D+00
MO Center= 5.9D-01, -8.2D-02, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -4.589449 5 C s 51 4.289137 2 C s
76 -3.487514 3 C s 135 -3.127618 5 C px
281 2.480982 10 C py 138 -2.411466 5 C s
225 -2.419910 8 C s 80 -2.320060 3 C s
163 2.008835 6 C s 47 1.990446 2 C s
Vector 262 Occ=0.000000D+00 E= 3.500140D+00
MO Center= 1.4D+00, 4.9D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.879870 8 C s 105 -2.051472 4 O s
340 -1.681334 15 H s 134 -1.445932 5 C s
163 1.380237 6 C s 225 -1.308074 8 C s
192 -1.286692 7 C s 51 1.142442 2 C s
78 1.146810 3 C py 76 -1.130055 3 C s
Vector 263 Occ=0.000000D+00 E= 3.510343D+00
MO Center= 8.5D-02, -2.5D-01, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.517574 9 C s 279 -2.236928 10 C s
163 -2.223067 6 C s 47 2.042997 2 C s
134 2.012800 5 C s 65 1.610647 2 C dyz
43 -1.583915 2 C s 280 -1.433368 10 C px
49 -1.335193 2 C py 6 -1.268571 1 Cl s
Vector 264 Occ=0.000000D+00 E= 3.543654D+00
MO Center= 8.0D-01, 2.8D-01, 3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.744651 3 C s 76 2.528354 3 C s
105 -2.194906 4 O s 254 1.625247 9 C s
138 -1.382416 5 C s 136 1.331246 5 C py
340 -1.283243 15 H s 279 1.273868 10 C s
49 -1.207304 2 C py 134 -1.124790 5 C s
Vector 265 Occ=0.000000D+00 E= 3.562199D+00
MO Center= 1.1D+00, 5.1D-01, -7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.301397 6 C s 250 -4.683847 9 C s
279 4.229646 10 C s 225 -3.602494 8 C s
135 -3.000776 5 C px 138 -2.761603 5 C s
281 2.717606 10 C py 139 -2.495587 5 C px
284 2.286103 10 C px 254 1.908182 9 C s
Vector 266 Occ=0.000000D+00 E= 3.572487D+00
MO Center= -4.0D-02, 1.1D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -3.119723 5 C s 76 2.846496 3 C s
78 -2.238722 3 C py 51 -2.147868 2 C s
136 1.869268 5 C py 47 -1.681422 2 C s
80 -1.409360 3 C s 192 1.409819 7 C s
225 1.346221 8 C s 163 -1.270639 6 C s
Vector 267 Occ=0.000000D+00 E= 3.590960D+00
MO Center= 5.8D-02, -6.8D-02, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.231765 10 C s 350 -1.906448 16 H s
225 -1.736329 8 C s 136 1.670505 5 C py
78 -1.433439 3 C py 105 1.432002 4 O s
80 1.338664 3 C s 77 1.311372 3 C px
300 -1.304790 11 H s 294 -1.158570 10 C dxy
Vector 268 Occ=0.000000D+00 E= 3.600106D+00
MO Center= 1.1D+00, 2.2D-01, -3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.034349 5 C s 221 -3.822154 8 C s
225 -2.938060 8 C s 192 -2.828057 7 C s
256 2.533546 9 C py 252 2.375369 9 C py
279 2.278538 10 C s 76 -2.149360 3 C s
164 2.117979 6 C px 149 -1.999574 5 C dxy
Vector 269 Occ=0.000000D+00 E= 3.620567D+00
MO Center= 8.8D-01, 2.6D-01, -3.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.357193 10 C s 250 -5.490434 9 C s
134 -4.968325 5 C s 275 -3.216263 10 C s
221 3.128835 8 C s 281 2.957223 10 C py
252 -2.392367 9 C py 340 -2.162670 15 H s
246 2.122747 9 C s 136 1.989191 5 C py
Vector 270 Occ=0.000000D+00 E= 3.656082D+00
MO Center= 9.4D-01, 6.3D-01, -2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.495502 10 C s 105 3.364848 4 O s
136 3.306916 5 C py 78 -3.087144 3 C py
221 2.667920 8 C s 47 -2.473341 2 C s
250 -2.290757 9 C s 76 2.028658 3 C s
192 -2.025575 7 C s 163 -2.014608 6 C s
Vector 271 Occ=0.000000D+00 E= 3.659724D+00
MO Center= 3.1D-01, 3.7D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.292888 3 C s 51 -4.186097 2 C s
80 3.442574 3 C s 168 -3.303966 6 C px
135 3.219816 5 C px 254 -3.177846 9 C s
221 2.717574 8 C s 82 -2.188590 3 C py
340 -2.182952 15 H s 192 -2.168588 7 C s
Vector 272 Occ=0.000000D+00 E= 3.663160D+00
MO Center= 3.7D-01, 1.9D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.011052 8 C s 279 4.599872 10 C s
192 -3.844299 7 C s 76 3.633056 3 C s
136 3.534567 5 C py 250 -3.364087 9 C s
134 -3.318393 5 C s 139 3.229479 5 C px
105 3.025354 4 O s 51 2.923664 2 C s
Vector 273 Occ=0.000000D+00 E= 3.677052D+00
MO Center= 7.4D-01, 8.5D-02, 6.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.613890 2 C s 47 -3.967807 2 C s
139 3.425293 5 C px 250 3.111496 9 C s
225 2.897604 8 C s 283 -2.726844 10 C s
254 -2.520579 9 C s 196 -2.275562 7 C s
164 -2.002067 6 C px 138 1.806537 5 C s
Vector 274 Occ=0.000000D+00 E= 3.679808D+00
MO Center= 7.5D-01, 2.2D-01, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.094417 10 C s 80 6.932431 3 C s
134 -6.783882 5 C s 254 -6.691144 9 C s
250 -6.316579 9 C s 192 -5.585032 7 C s
221 5.158848 8 C s 47 5.049183 2 C s
251 3.813455 9 C px 139 3.710612 5 C px
Vector 275 Occ=0.000000D+00 E= 3.697696D+00
MO Center= 4.6D-01, 1.3D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.691695 9 C s 76 4.475134 3 C s
135 3.800574 5 C px 221 -3.079865 8 C s
254 -2.964500 9 C s 279 -2.959852 10 C s
280 -2.498404 10 C px 80 2.333675 3 C s
77 2.033378 3 C px 134 -1.966118 5 C s
Vector 276 Occ=0.000000D+00 E= 3.727657D+00
MO Center= 9.3D-01, 3.6D-02, 3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.273655 10 C s 136 3.741815 5 C py
163 -2.266979 6 C s 149 -2.125371 5 C dxy
168 2.017126 6 C px 47 -1.994246 2 C s
78 -1.973230 3 C py 134 -1.867557 5 C s
310 -1.873724 12 H s 91 -1.768453 3 C dxy
Vector 277 Occ=0.000000D+00 E= 3.742410D+00
MO Center= 1.8D+00, 1.7D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.249528 10 C s 136 4.064898 5 C py
47 -3.791367 2 C s 78 -3.183363 3 C py
80 -2.629144 3 C s 134 -2.607028 5 C s
105 2.209639 4 O s 138 -2.167789 5 C s
51 1.681553 2 C s 281 1.563362 10 C py
Vector 278 Occ=0.000000D+00 E= 3.750189D+00
MO Center= 1.2D+00, 1.8D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.872796 3 C s 254 -1.812974 9 C s
105 1.613143 4 O s 77 1.590034 3 C px
134 -1.420488 5 C s 51 -1.336813 2 C s
139 1.302734 5 C px 340 -1.243249 15 H s
138 1.086346 5 C s 246 0.972341 9 C s
Vector 279 Occ=0.000000D+00 E= 3.770604D+00
MO Center= 8.1D-02, 2.1D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.974197 10 C s 250 -4.790206 9 C s
51 4.111855 2 C s 135 -3.829256 5 C px
136 3.808880 5 C py 138 -3.741035 5 C s
196 3.431849 7 C s 192 -3.322948 7 C s
281 3.334488 10 C py 134 -2.950462 5 C s
Vector 280 Occ=0.000000D+00 E= 3.781497D+00
MO Center= 1.3D+00, 6.5D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.249121 7 C s 163 4.045844 6 C s
51 2.994418 2 C s 250 -2.962171 9 C s
221 2.666589 8 C s 279 2.302562 10 C s
134 -2.214451 5 C s 138 -1.979404 5 C s
196 1.904368 7 C s 80 -1.439603 3 C s
Vector 281 Occ=0.000000D+00 E= 3.807962D+00
MO Center= 1.3D+00, 1.0D+00, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 3.076096 5 C px 196 -2.821360 7 C s
192 -2.413038 7 C s 77 2.325495 3 C px
279 -2.257942 10 C s 254 2.024842 9 C s
267 -1.867228 9 C dyy 281 -1.861319 10 C py
340 1.823684 15 H s 350 -1.816035 16 H s
Vector 282 Occ=0.000000D+00 E= 3.821636D+00
MO Center= 1.6D+00, 9.2D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.979425 7 C s 221 -6.767535 8 C s
250 5.759778 9 C s 279 -5.036490 10 C s
163 -4.679475 6 C s 134 4.190883 5 C s
222 3.572588 8 C px 227 -3.539795 8 C py
255 -3.123418 9 C px 252 3.077317 9 C py
Vector 283 Occ=0.000000D+00 E= 3.831796D+00
MO Center= 7.2D-01, 5.4D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.446878 6 C s 192 -6.036531 7 C s
136 -4.888251 5 C py 250 -4.904430 9 C s
134 -4.854427 5 C s 221 3.894951 8 C s
254 3.622090 9 C s 165 -3.461337 6 C py
135 -3.376159 5 C px 280 2.871245 10 C px
Vector 284 Occ=0.000000D+00 E= 3.856834D+00
MO Center= 1.4D+00, 4.3D-01, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.706593 5 C s 192 6.520498 7 C s
221 -5.617923 8 C s 163 -5.468188 6 C s
227 4.300095 8 C py 279 -3.514428 10 C s
281 -3.154205 10 C py 223 -3.098407 8 C py
197 -3.080473 7 C px 168 -2.980681 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868590D+00
MO Center= 1.2D+00, 6.2D-01, -1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.520413 7 C s 163 -6.825499 6 C s
221 -6.608964 8 C s 134 5.824252 5 C s
279 -5.816042 10 C s 250 4.840423 9 C s
135 4.064640 5 C px 281 -3.029374 10 C py
194 -2.821355 7 C py 165 2.694660 6 C py
Vector 286 Occ=0.000000D+00 E= 3.892442D+00
MO Center= 9.3D-01, 4.9D-01, -6.6D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.230184 7 C s 279 -10.931986 10 C s
134 8.014710 5 C s 250 7.921122 9 C s
163 -7.145559 6 C s 221 -7.042893 8 C s
51 6.738096 2 C s 135 4.932268 5 C px
225 -4.899271 8 C s 281 -4.066324 10 C py
Vector 287 Occ=0.000000D+00 E= 3.922289D+00
MO Center= 7.1D-01, 4.7D-01, 3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.597402 8 C s 192 -5.463911 7 C s
254 5.240578 9 C s 135 -4.972083 5 C px
279 4.956061 10 C s 250 -4.878782 9 C s
76 -4.498748 3 C s 163 4.281702 6 C s
51 -3.960664 2 C s 139 -3.304372 5 C px
Vector 288 Occ=0.000000D+00 E= 3.932655D+00
MO Center= 1.3D+00, 4.7D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -2.997352 8 C s 254 -3.002275 9 C s
135 2.834301 5 C px 192 2.703901 7 C s
279 -2.692965 10 C s 163 -2.582315 6 C s
250 2.126915 9 C s 76 2.112530 3 C s
168 -2.113227 6 C px 196 2.110042 7 C s
Vector 289 Occ=0.000000D+00 E= 3.960343D+00
MO Center= 7.5D-01, 3.5D-01, 4.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -4.831713 7 C s 163 4.464413 6 C s
192 -3.473429 7 C s 76 -3.354755 3 C s
254 3.254717 9 C s 47 2.914984 2 C s
135 -2.831546 5 C px 134 -2.375307 5 C s
91 2.031068 3 C dxy 236 2.023461 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.991062D+00
MO Center= 8.2D-01, 5.3D-01, -3.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.976069 8 C s 135 4.236218 5 C px
296 -3.911063 10 C dyy 167 -3.061869 6 C s
350 3.017188 16 H s 51 2.880289 2 C s
281 -2.665470 10 C py 340 -2.646213 15 H s
149 -2.536570 5 C dxy 177 2.276644 6 C dxx
Vector 291 Occ=0.000000D+00 E= 4.028380D+00
MO Center= 6.5D-02, 2.9D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.536868 8 C s 196 4.404039 7 C s
265 4.368679 9 C dxy 294 3.938395 10 C dxy
350 -3.957997 16 H s 168 -3.893389 6 C px
340 3.759667 15 H s 91 3.399328 3 C dxy
149 3.358285 5 C dxy 279 -2.975069 10 C s
Vector 292 Occ=0.000000D+00 E= 4.062761D+00
MO Center= -7.0D-01, -8.9D-01, 1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.295346 9 C s 80 -2.961150 3 C s
77 -2.800885 3 C px 105 -2.667445 4 O s
135 -2.317189 5 C px 139 -2.295056 5 C px
167 2.007478 6 C s 284 -2.017414 10 C px
140 1.820973 5 C py 255 -1.677990 9 C px
Vector 293 Occ=0.000000D+00 E= 4.105436D+00
MO Center= 2.2D+00, -5.8D-01, -3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.548245 3 C s 294 -2.139664 10 C dxy
254 -2.039350 9 C s 192 1.806461 7 C s
284 1.802359 10 C px 265 -1.772317 9 C dxy
51 -1.575646 2 C s 138 1.388618 5 C s
350 1.351534 16 H s 151 -1.305407 5 C dyy
Vector 294 Occ=0.000000D+00 E= 4.117492D+00
MO Center= 8.0D-01, -9.5D-02, 2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.778103 9 C dxy 294 3.433591 10 C dxy
192 -3.387658 7 C s 196 2.499707 7 C s
168 -2.394725 6 C px 167 -2.351351 6 C s
238 -2.190731 8 C dyy 178 -2.090659 6 C dxy
350 -2.037463 16 H s 254 -1.998412 9 C s
Vector 295 Occ=0.000000D+00 E= 4.135622D+00
MO Center= 1.1D+00, 4.3D-01, -8.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.262986 8 C py 168 4.229993 6 C px
283 -3.618274 10 C s 255 -3.469647 9 C px
136 -3.433385 5 C py 197 3.445050 7 C px
149 -3.397688 5 C dxy 284 -3.344896 10 C px
294 3.266892 10 C dxy 167 3.178268 6 C s
Vector 296 Occ=0.000000D+00 E= 4.150493D+00
MO Center= 6.6D-01, -3.8D-01, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -2.926513 9 C s 80 2.901272 3 C s
134 -2.908535 5 C s 76 2.345883 3 C s
51 -1.661760 2 C s 138 1.436282 5 C s
77 1.344900 3 C px 139 1.300551 5 C px
265 1.098199 9 C dxy 284 1.023987 10 C px
Vector 297 Occ=0.000000D+00 E= 4.162775D+00
MO Center= 2.6D+00, -3.6D-01, -5.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.095758 5 C s 76 -1.962566 3 C s
51 1.828606 2 C s 80 -1.573629 3 C s
254 1.337913 9 C s 284 -0.786084 10 C px
335 -0.744074 14 H pz 338 0.701452 14 H pz
72 0.669484 3 C s 77 -0.657943 3 C px
Vector 298 Occ=0.000000D+00 E= 4.171884D+00
MO Center= 3.0D-01, 9.9D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.252187 5 C s 51 3.938386 2 C s
279 -3.592455 10 C s 281 -2.015017 10 C py
76 -1.980531 3 C s 136 -1.893728 5 C py
47 1.519676 2 C s 275 1.497921 10 C s
80 -1.406139 3 C s 350 -1.346681 16 H s
Vector 299 Occ=0.000000D+00 E= 4.178969D+00
MO Center= 1.3D-01, 8.8D-01, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.856939 5 C s 51 4.057392 2 C s
279 -3.927623 10 C s 76 -3.211133 3 C s
80 -2.082711 3 C s 163 -2.027409 6 C s
281 -1.748947 10 C py 275 1.685414 10 C s
192 1.657764 7 C s 130 -1.492419 5 C s
Vector 300 Occ=0.000000D+00 E= 4.220624D+00
MO Center= -1.1D+00, -5.9D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.638906 5 C s 279 -3.745242 10 C s
192 2.829877 7 C s 76 -2.535116 3 C s
275 2.155326 10 C s 221 -1.993734 8 C s
130 -1.907612 5 C s 250 1.824030 9 C s
151 -1.586579 5 C dyy 163 -1.575797 6 C s
Vector 301 Occ=0.000000D+00 E= 4.239684D+00
MO Center= 5.8D-01, 4.5D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.153565 5 C dxy 163 3.704466 6 C s
51 -3.432301 2 C s 168 -3.140975 6 C px
279 -3.113843 10 C s 254 -3.006671 9 C s
196 2.923269 7 C s 76 2.670373 3 C s
80 2.648480 3 C s 134 -2.476064 5 C s
Vector 302 Occ=0.000000D+00 E= 4.245959D+00
MO Center= 1.7D+00, 5.2D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -4.402857 14 H s 217 4.079598 8 C s
235 4.025840 8 C dxx 221 -3.787574 8 C s
51 3.415011 2 C s 196 -2.561237 7 C s
294 -2.539708 10 C dxy 178 2.488330 6 C dxy
139 2.376466 5 C px 225 2.374157 8 C s
Vector 303 Occ=0.000000D+00 E= 4.260579D+00
MO Center= 7.4D-01, -2.5D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.214659 8 C s 250 -4.879680 9 C s
192 -4.293933 7 C s 340 -3.625120 15 H s
225 -3.598651 8 C s 246 3.347471 9 C s
163 3.280481 6 C s 267 2.957275 9 C dyy
51 2.898750 2 C s 265 -2.622297 9 C dxy
Vector 304 Occ=0.000000D+00 E= 4.285171D+00
MO Center= 9.5D-01, 1.6D-01, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.227888 6 C s 148 2.994718 5 C dxx
279 2.934357 10 C s 320 2.935927 13 H s
51 2.904096 2 C s 180 -2.853157 6 C dyy
159 -2.754954 6 C s 134 -2.577818 5 C s
130 2.523975 5 C s 254 -2.337072 9 C s
Vector 305 Occ=0.000000D+00 E= 4.299893D+00
MO Center= 6.0D-01, 1.4D-01, 2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.416986 5 C s 279 -6.739926 10 C s
250 4.716018 9 C s 139 -3.050478 5 C px
76 -2.695450 3 C s 51 -2.653821 2 C s
130 -2.546687 5 C s 320 2.490309 13 H s
80 -2.465612 3 C s 196 2.467311 7 C s
Vector 306 Occ=0.000000D+00 E= 4.317102D+00
MO Center= -2.4D-01, -4.5D-01, 7.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.240098 10 C s 51 3.992972 2 C s
250 -3.482869 9 C s 296 -2.743193 10 C dyy
221 2.692513 8 C s 275 -2.679337 10 C s
47 2.596189 2 C s 168 2.597889 6 C px
134 -2.422590 5 C s 350 2.258338 16 H s
Vector 307 Occ=0.000000D+00 E= 4.350661D+00
MO Center= 1.5D+00, 5.5D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.964650 9 C s 279 -7.268515 10 C s
192 4.276525 7 C s 221 -3.754714 8 C s
164 -3.197907 6 C px 148 3.153467 5 C dxx
320 3.011227 13 H s 136 -2.865647 5 C py
196 -2.828691 7 C s 251 -2.550397 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368671D+00
MO Center= 1.1D+00, 1.8D-01, 2.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.616126 9 C s 225 6.449891 8 C s
279 -6.399906 10 C s 192 4.927084 7 C s
350 -4.599058 16 H s 196 -4.525243 7 C s
275 4.476833 10 C s 221 -4.173571 8 C s
296 3.871788 10 C dyy 159 3.822079 6 C s
Vector 309 Occ=0.000000D+00 E= 4.421482D+00
MO Center= 3.1D+00, 3.6D-01, -6.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.180928 8 C s 223 -4.888080 8 C py
250 -4.745503 9 C s 252 -4.418512 9 C py
227 3.223235 8 C py 255 3.015172 9 C px
251 -2.966214 9 C px 281 2.924959 10 C py
283 2.873022 10 C s 265 2.715777 9 C dxy
Vector 310 Occ=0.000000D+00 E= 4.496580D+00
MO Center= 1.4D+00, -3.8D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.617275 9 C s 246 -3.337752 9 C s
47 3.154547 2 C s 196 3.159229 7 C s
134 -3.112557 5 C s 280 -3.025812 10 C px
275 2.857616 10 C s 238 2.708308 8 C dyy
264 -2.646275 9 C dxx 251 -2.607740 9 C px
Vector 311 Occ=0.000000D+00 E= 4.527957D+00
MO Center= 1.4D+00, 5.7D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.434173 5 C py 280 -6.056354 10 C px
163 -5.241086 6 C s 223 -4.965884 8 C py
227 4.893571 8 C py 164 4.511749 6 C px
251 -4.398933 9 C px 165 4.306769 6 C py
168 -4.089451 6 C px 197 -3.828393 7 C px
Vector 312 Occ=0.000000D+00 E= 4.554378D+00
MO Center= 1.5D+00, 3.3D-01, -2.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.981699 16 H s 294 -6.715992 10 C dxy
340 -6.468846 15 H s 265 -6.179640 9 C dxy
196 5.317841 7 C s 254 -4.955899 9 C s
296 -4.849385 10 C dyy 192 -4.602710 7 C s
279 -4.547657 10 C s 267 3.985970 9 C dyy
Vector 313 Occ=0.000000D+00 E= 4.632965D+00
MO Center= 9.8D-01, 4.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.834305 5 C s 151 -5.496950 5 C dyy
246 -4.558855 9 C s 340 4.336462 15 H s
130 -4.307594 5 C s 275 3.957428 10 C s
293 3.873014 10 C dxx 267 -3.773914 9 C dyy
178 3.401412 6 C dxy 264 -3.324942 9 C dxx
Vector 314 Occ=0.000000D+00 E= 4.700074D+00
MO Center= -1.0D+00, -7.2D-01, 3.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.331393 1 Cl s 5 4.792409 1 Cl s
254 4.146209 9 C s 32 -3.463692 1 Cl dxx
35 -3.474165 1 Cl dyy 37 -3.427055 1 Cl dzz
283 3.279514 10 C s 320 3.080115 13 H s
163 -2.929150 6 C s 225 -2.831750 8 C s
Vector 315 Occ=0.000000D+00 E= 4.722575D+00
MO Center= -5.0D-01, -5.2D-01, 7.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.613496 1 Cl s 51 -6.853722 2 C s
76 -5.739683 3 C s 80 4.951167 3 C s
178 -4.121471 6 C dxy 5 3.861628 1 Cl s
163 3.827904 6 C s 134 -3.710198 5 C s
279 3.631397 10 C s 330 3.452706 14 H s
Vector 316 Occ=0.000000D+00 E= 4.850672D+00
MO Center= 1.9D+00, -6.0D-02, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.590128 5 C px 80 3.434417 3 C s
320 3.033990 13 H s 250 2.948081 9 C s
138 2.817387 5 C s 178 2.720938 6 C dxy
163 -2.478676 6 C s 254 -2.430642 9 C s
196 -1.952131 7 C s 225 1.881396 8 C s
Vector 317 Occ=0.000000D+00 E= 4.872065D+00
MO Center= -2.3D-01, -3.0D-01, 6.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.207808 2 C s 279 3.470369 10 C s
294 2.708200 10 C dxy 330 2.466586 14 H s
192 -2.437647 7 C s 350 -2.408567 16 H s
163 2.289257 6 C s 167 -2.235082 6 C s
139 1.951732 5 C px 81 1.896126 3 C px
Vector 318 Occ=0.000000D+00 E= 4.997863D+00
MO Center= 1.4D+00, 6.5D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.639130 2 C s 134 -3.632568 5 C s
178 -2.550295 6 C dxy 151 2.520798 5 C dyy
139 2.442836 5 C px 254 -2.102931 9 C s
167 -2.090405 6 C s 221 2.023405 8 C s
225 1.901864 8 C s 279 1.854219 10 C s
Vector 319 Occ=0.000000D+00 E= 5.109744D+00
MO Center= 1.0D+00, 4.4D-01, -9.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.318421 3 C s 139 4.072551 5 C px
138 4.023003 5 C s 225 3.445271 8 C s
196 -3.225240 7 C s 254 -2.983638 9 C s
131 -1.673734 5 C px 169 1.655729 6 C py
285 -1.654255 10 C py 51 -1.479397 2 C s
Vector 320 Occ=0.000000D+00 E= 5.201276D+00
MO Center= -1.4D+00, -5.1D-02, 1.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.377829 3 C s 91 1.374204 3 C dxy
81 1.161242 3 C px 255 1.160645 9 C px
83 -1.141346 3 C pz 284 1.090079 10 C px
57 1.077925 2 C dxz 225 -1.081533 8 C s
44 0.994767 2 C px 134 0.999136 5 C s
Vector 321 Occ=0.000000D+00 E= 5.232568D+00
MO Center= -3.4D-01, 1.3D+00, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.530740 8 C s 168 2.317287 6 C px
254 2.306405 9 C s 140 2.012428 5 C py
167 1.674286 6 C s 226 1.498173 8 C px
196 -1.459126 7 C s 51 1.432465 2 C s
80 -1.345983 3 C s 322 1.085172 13 H s
Vector 322 Occ=0.000000D+00 E= 5.251032D+00
MO Center= 2.4D+00, 2.3D-01, -5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.942016 9 C dyy 350 1.685688 16 H s
149 1.652360 5 C dxy 217 -1.547949 8 C s
218 1.520126 8 C px 226 -1.392241 8 C px
246 1.385950 9 C s 294 -1.364517 10 C dxy
161 1.340163 6 C py 132 1.297052 5 C py
Vector 323 Occ=0.000000D+00 E= 5.268294D+00
MO Center= 1.1D-01, 1.2D+00, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.106772 8 C s 51 1.996614 2 C s
283 -1.820555 10 C s 149 -1.458538 5 C dxy
169 1.460072 6 C py 136 -1.368757 5 C py
280 1.286180 10 C px 250 -1.199093 9 C s
189 1.189825 7 C px 163 1.156847 6 C s
Vector 324 Occ=0.000000D+00 E= 5.322223D+00
MO Center= 1.7D+00, -8.4D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.310185 9 C dxy 294 3.315952 10 C dxy
296 2.699979 10 C dyy 340 2.676470 15 H s
350 -2.551911 16 H s 267 -2.510226 9 C dyy
246 -2.384943 9 C s 275 2.233294 10 C s
196 -2.091945 7 C s 235 2.085456 8 C dxx
Vector 325 Occ=0.000000D+00 E= 5.393584D+00
MO Center= 1.5D+00, 5.6D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.822394 5 C dxy 51 -2.530072 2 C s
227 2.428063 8 C py 276 -2.294356 10 C px
132 2.191448 5 C py 219 -2.191446 8 C py
283 2.127396 10 C s 247 -2.108984 9 C px
236 2.024967 8 C dxy 255 1.987321 9 C px
Vector 326 Occ=0.000000D+00 E= 5.546944D+00
MO Center= -1.2D+00, 1.1D+00, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -3.588322 5 C dxy 47 3.507323 2 C s
77 2.796409 3 C px 135 2.765815 5 C px
167 2.391621 6 C s 134 -2.116173 5 C s
51 -2.084173 2 C s 138 2.084265 5 C s
196 -1.929656 7 C s 296 -1.936259 10 C dyy
Vector 327 Occ=0.000000D+00 E= 6.374260D+00
MO Center= -1.5D+00, 1.2D+00, 3.7D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.478165 3 C dxy 73 2.037658 3 C px
74 -1.958852 3 C py 163 1.894206 6 C s
103 -1.853168 4 O py 151 1.817216 5 C dyy
72 -1.611738 3 C s 294 1.602245 10 C dxy
102 1.491696 4 O px 93 -1.440266 3 C dyy
Vector 328 Occ=0.000000D+00 E= 6.955169D+00
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.409507 7 C s 51 1.392236 2 C s
284 1.355716 10 C px 115 1.282106 4 O dxz
225 -1.233954 8 C s 167 -1.086043 6 C s
254 -0.905247 9 C s 117 0.853286 4 O dyz
255 0.799023 9 C px 283 0.771075 10 C s
Vector 329 Occ=0.000000D+00 E= 7.019768D+00
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.648555 2 C s 139 1.447768 5 C px
80 1.424984 3 C s 91 -1.310904 3 C dxy
47 -1.291333 2 C s 254 -1.257750 9 C s
138 1.229664 5 C s 196 -1.219635 7 C s
169 1.014800 6 C py 283 -0.895567 10 C s
Vector 330 Occ=0.000000D+00 E= 7.194509D+00
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.349438 4 O dyz 115 -1.194890 4 O dxz
123 -1.006690 4 O dyz 134 -0.911138 5 C s
136 0.900586 5 C py 121 0.886453 4 O dxz
279 0.732282 10 C s 94 -0.648070 3 C dyz
151 0.607769 5 C dyy 280 -0.597672 10 C px
Vector 331 Occ=0.000000D+00 E= 7.403916D+00
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.496402 5 C dxy 80 1.418930 3 C s
93 1.266999 3 C dyy 105 -1.235992 4 O s
138 1.207954 5 C s 279 -1.199558 10 C s
51 -1.187578 2 C s 91 1.167051 3 C dxy
106 -1.144594 4 O px 47 1.133774 2 C s
Vector 332 Occ=0.000000D+00 E= 7.455266D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.197829 4 O s 134 -3.009532 5 C s
47 -2.709664 2 C s 78 -2.690409 3 C py
279 2.579339 10 C s 90 -2.506656 3 C dxx
107 -2.353085 4 O py 51 -2.114128 2 C s
93 -2.094777 3 C dyy 76 1.935803 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747734D+00
MO Center= 1.8D+00, 3.2D-01, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.553597 9 C s 275 3.259166 10 C s
217 3.019920 8 C s 130 2.752989 5 C s
159 2.549934 6 C s 188 2.474794 7 C s
279 2.364258 10 C s 250 2.253863 9 C s
80 -2.194034 3 C s 134 2.199174 5 C s
Vector 334 Occ=0.000000D+00 E= 8.873503D+00
MO Center= 1.8D+00, 8.2D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.484525 7 C s 275 -3.614818 10 C s
159 3.080633 6 C s 163 2.885476 6 C s
250 -2.550774 9 C s 246 -2.329302 9 C s
192 2.271169 7 C s 279 -2.049622 10 C s
200 -1.820234 7 C dxx 205 -1.825413 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.880710D+00
MO Center= 1.0D+00, 3.9D-01, -3.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.201269 5 C s 47 -3.563835 2 C s
134 3.430687 5 C s 217 -3.099719 8 C s
221 -2.880321 8 C s 159 2.480189 6 C s
246 -2.468907 9 C s 43 -2.199711 2 C s
225 -1.993242 8 C s 147 -1.972105 5 C dzz
Vector 336 Occ=0.000000D+00 E= 8.899231D+00
MO Center= -1.1D+00, -5.6D-01, 9.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.785377 2 C s 43 5.374778 2 C s
55 -2.982163 2 C dxx 58 -2.969349 2 C dyy
60 -2.978550 2 C dzz 66 -2.804171 2 C dzz
61 -2.789217 2 C dxx 64 -2.748755 2 C dyy
254 2.032858 9 C s 80 -1.914463 3 C s
Vector 337 Occ=0.000000D+00 E= 8.983585D+00
MO Center= -7.5D-01, 5.5D-01, 3.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.551623 3 C s 72 5.812563 3 C s
87 -2.968580 3 C dyy 84 -2.936144 3 C dxx
89 -2.949673 3 C dzz 93 -2.721761 3 C dyy
90 -2.501171 3 C dxx 95 -2.508654 3 C dzz
51 -2.195180 2 C s 68 -1.670014 3 C s
Vector 338 Occ=0.000000D+00 E= 9.102853D+00
MO Center= 1.5D+00, 4.1D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.770304 7 C s 279 -6.738390 10 C s
225 -4.814912 8 C s 134 4.474853 5 C s
192 -4.291275 7 C s 188 -3.236224 7 C s
275 -3.158656 10 C s 250 3.134215 9 C s
76 -2.876064 3 C s 138 -2.881919 5 C s
Vector 339 Occ=0.000000D+00 E= 9.118481D+00
MO Center= 1.8D+00, 5.8D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.861738 8 C s 250 5.640869 9 C s
254 -5.385919 9 C s 163 5.117047 6 C s
221 -5.066701 8 C s 134 -4.174104 5 C s
283 -3.725120 10 C s 167 -3.528024 6 C s
80 3.241298 3 C s 139 3.126207 5 C px
Vector 340 Occ=0.000000D+00 E= 9.226577D+00
MO Center= 1.9D+00, 8.9D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.279788 7 C s 163 6.659837 6 C s
221 6.284174 8 C s 134 -5.638603 5 C s
250 -5.642606 9 C s 279 5.321836 10 C s
196 3.787574 7 C s 225 -3.529339 8 C s
188 -2.985621 7 C s 51 2.545443 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446139D+01
MO Center= -2.3D+00, -1.8D+00, -1.4D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.515429 1 Cl s 5 4.836453 1 Cl s
3 -3.142936 1 Cl s 26 -2.646616 1 Cl dxx
29 -2.647572 1 Cl dyy 31 -2.646640 1 Cl dzz
51 -2.293278 2 C s 32 -2.144285 1 Cl dxx
35 -2.138977 1 Cl dyy 37 -2.139882 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793366D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.585904 4 O s 105 7.292923 4 O s
113 -3.320328 4 O dxx 116 -3.321389 4 O dyy
118 -3.317099 4 O dzz 80 3.049754 3 C s
124 -2.827370 4 O dzz 119 -2.786789 4 O dxx
122 -2.769511 4 O dyy 51 2.455235 2 C s
Vector 343 Occ=0.000000D+00 E= 2.610184D+01
MO Center= -2.3D+00, -1.8D+00, -1.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.650390 1 Cl py 8 2.628873 1 Cl py
12 -2.017877 1 Cl pz 9 -2.001625 1 Cl pz
14 -1.888749 1 Cl py 80 1.843858 3 C s
196 1.812968 7 C s 254 -1.710413 9 C s
284 1.640046 10 C px 15 1.440068 1 Cl pz
Vector 344 Occ=0.000000D+00 E= 2.623103D+01
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.822236 1 Cl px 7 2.802488 1 Cl px
13 -2.029257 1 Cl px 12 -1.953550 1 Cl pz
9 -1.940234 1 Cl pz 15 1.409273 1 Cl pz
196 -1.234372 7 C s 16 1.137245 1 Cl px
47 -1.112394 2 C s 284 -1.081220 10 C px
Vector 345 Occ=0.000000D+00 E= 2.735044D+01
MO Center= -2.3D+00, -1.8D+00, -1.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.926644 2 C s 8 -2.242728 1 Cl py
11 -2.235151 1 Cl py 9 -2.097727 1 Cl pz
12 -2.090332 1 Cl pz 51 -1.857808 2 C s
7 -1.847302 1 Cl px 10 -1.841462 1 Cl px
14 1.759951 1 Cl py 15 1.649884 1 Cl pz
Vector 346 Occ=0.000000D+00 E= 3.458922D+01
MO Center= 1.7D+00, 6.7D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.423523 7 C s 279 3.052621 10 C s
192 2.953118 7 C s 196 -2.936094 7 C s
254 2.942421 9 C s 47 2.871027 2 C s
80 -2.796325 3 C s 246 2.781896 9 C s
184 -2.340615 7 C s 159 2.304193 6 C s
Vector 347 Occ=0.000000D+00 E= 3.527308D+01
MO Center= -1.0D+00, -5.3D-01, 8.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.874523 2 C s 43 4.606375 2 C s
39 -4.120229 2 C s 61 -2.975765 2 C dxx
64 -2.968606 2 C dyy 66 -2.937043 2 C dzz
225 2.582776 8 C s 58 -2.534590 2 C dyy
60 -2.539566 2 C dzz 55 -2.517769 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.570523D+01
MO Center= 1.5D+00, 7.1D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.186784 3 C s 221 -5.006710 8 C s
225 4.075392 8 C s 47 -3.388192 2 C s
163 3.328825 6 C s 217 -3.313048 8 C s
192 2.724094 7 C s 213 2.532644 8 C s
159 2.479569 6 C s 188 2.405599 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584194D+01
MO Center= 1.8D+00, 6.5D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.426120 9 C s 196 6.320371 7 C s
254 -4.977084 9 C s 192 -4.690983 7 C s
188 -3.819973 7 C s 140 -3.706046 5 C py
168 -3.392635 6 C px 279 -3.311483 10 C s
76 3.021937 3 C s 163 2.966602 6 C s
Vector 350 Occ=0.000000D+00 E= 3.594127D+01
MO Center= 1.1D+00, 3.4D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.188333 7 C s 279 -5.972242 10 C s
225 -5.641356 8 C s 76 -4.289033 3 C s
163 3.744146 6 C s 221 3.734665 8 C s
275 -3.465038 10 C s 138 -3.353033 5 C s
159 3.361277 6 C s 134 3.017271 5 C s
Vector 351 Occ=0.000000D+00 E= 3.615516D+01
MO Center= 6.8D-01, 6.4D-01, -4.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.199386 8 C s 221 -5.435688 8 C s
76 -4.724827 3 C s 250 4.140112 9 C s
283 -4.025661 10 C s 72 -3.867480 3 C s
254 -3.857044 9 C s 163 3.710567 6 C s
80 3.312301 3 C s 138 3.275866 5 C s
Vector 352 Occ=0.000000D+00 E= 3.624692D+01
MO Center= 7.3D-01, 2.3D-01, -3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.867280 5 C s 225 -5.170864 8 C s
130 4.398173 5 C s 76 -3.605010 3 C s
126 -3.394080 5 C s 275 3.251355 10 C s
151 -2.812863 5 C dyy 250 -2.681041 9 C s
254 2.631778 9 C s 168 2.188031 6 C px
Vector 353 Occ=0.000000D+00 E= 3.652087D+01
MO Center= 1.5D+00, 6.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.418170 6 C s 192 -5.664119 7 C s
134 -5.344136 5 C s 221 5.131353 8 C s
279 5.112295 10 C s 250 -4.920254 9 C s
76 3.383360 3 C s 196 3.279060 7 C s
275 3.248038 10 C s 225 -2.947200 8 C s
Vector 354 Occ=0.000000D+00 E= 6.749957D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.369096 4 O s 101 5.184830 4 O s
97 -4.358803 4 O s 80 3.465135 3 C s
51 2.733768 2 C s 96 2.717152 4 O s
254 -2.726948 9 C s 124 -2.582576 4 O dzz
119 -2.558835 4 O dxx 122 -2.550027 4 O dyy
Vector 355 Occ=0.000000D+00 E= 2.212341D+02
MO Center= -2.3D+00, -1.8D+00, -1.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979180 1 Cl s 3 -1.766931 1 Cl s
1 -1.555311 1 Cl s 6 1.239684 1 Cl s
5 1.080503 1 Cl s 4 0.774812 1 Cl s
26 -0.625768 1 Cl dxx 29 -0.625937 1 Cl dyy
31 -0.625727 1 Cl dzz 51 -0.536513 2 C s
center of mass
--------------
x = -0.09273657 y = -0.01719911 z = -0.01455654
moments of inertia (a.u.)
------------------
1112.787392948529 -688.947069689487 331.138479591297
-688.947069689487 2295.050531330107 8.210609552802
331.138479591297 8.210609552802 3137.837495838402
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -2.069331 -0.937612 -0.937612 -0.194107
1 0 1 0 -2.928528 -0.906865 -0.906865 -1.114797
1 0 0 1 0.961902 0.164920 0.164920 0.632061
2 2 0 0 -77.288600 -603.686024 -603.686024 1130.083448
2 1 1 0 -12.908609 -175.645809 -175.645809 338.383008
2 1 0 1 1.937433 94.342906 94.342906 -186.748378
2 0 2 0 -70.094891 -289.342834 -289.342834 508.590777
2 0 1 1 1.610094 4.714058 4.714058 -7.818021
2 0 0 2 -52.369656 -66.372347 -66.372347 80.375037
Line search:
step= 1.00 grad=-1.4D-02 hess= 5.8D-03 energy= -844.003896 mode=downhill
new step= 1.24 predicted energy= -844.004225
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 Cl 17.0000 -2.31800321 -1.84306004 -0.13347137
2 C 6.0000 -1.57904989 -0.73032414 1.08066172
3 C 6.0000 -1.00986793 0.53520645 0.44208928
4 O 8.0000 -1.78206160 1.47688821 0.35659281
5 C 6.0000 0.41988857 0.54371587 0.04600031
6 C 6.0000 1.11995499 1.77012568 -0.08271861
7 C 6.0000 2.47452553 1.88861565 -0.43528198
8 C 6.0000 3.09190980 0.64185139 -0.65285795
9 C 6.0000 2.44777919 -0.60039721 -0.52943898
10 C 6.0000 1.10928202 -0.65438212 -0.18249096
11 H 1.0000 -0.81707504 -1.28394981 1.61713577
12 H 1.0000 -2.36695885 -0.45106209 1.77454401
13 H 1.0000 0.55295573 2.66812286 0.12435594
14 H 1.0000 4.14000972 0.62467568 -0.95183715
15 H 1.0000 2.98030509 -1.53183596 -0.72359854
16 H 1.0000 0.61305602 -1.61330509 -0.11910898
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 532.1605943330
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2149018541 -1.3942399803 0.7955694373
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.08418E-06
Largest S eigenvalue : 4.88671E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.08D-06 2.67D-06 4.89D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 1060.5
Time prior to 1st pass: 1060.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0036615273 -1.38D+03 1.38D-03 3.55D-03 1086.7
d= 0,ls=0.0,diis 2 -844.0041866333 -5.25D-04 3.43D-04 9.10D-05 1113.9
d= 0,ls=0.0,diis 3 -844.0041766163 1.00D-05 1.30D-04 2.03D-04 1141.3
d= 0,ls=0.0,diis 4 -844.0041975171 -2.09D-05 4.32D-05 1.51D-05 1166.6
d= 0,ls=0.0,diis 5 -844.0041989620 -1.44D-06 1.27D-05 1.82D-06 1194.0
d= 0,ls=0.0,diis 6 -844.0041991844 -2.22D-07 6.32D-06 6.93D-08 1220.9
Total DFT energy = -844.004199184412
One electron energy = -2222.845502948998
Coulomb energy = 929.370548918918
Exchange-Corr. energy = -82.689839487285
Nuclear repulsion energy = 532.160594332954
Numeric. integr. density = 79.999961798163
Total iterative time = 160.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014452D+02
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.899096D+01
MO Center= -1.8D+00, 1.5D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552670 4 O s 97 0.463357 4 O s
105 0.041167 4 O s
Vector 3 Occ=2.000000D+00 E=-1.014018D+01
MO Center= -1.0D+00, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565236 3 C s 68 0.452993 3 C s
76 0.065230 3 C s 72 0.031345 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012444D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565203 2 C s 39 0.453184 2 C s
47 0.075063 2 C s 43 0.027133 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003862D+01
MO Center= 4.2D-01, 5.4D-01, 4.5D-02, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.563438 5 C s 126 0.451224 5 C s
134 0.053775 5 C s 270 0.044374 10 C s
130 0.036124 5 C s 271 0.035539 10 C s
225 -0.029621 8 C s
Vector 6 Occ=2.000000D+00 E=-1.003512D+01
MO Center= 1.1D+00, -6.5D-01, -1.8D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.562791 10 C s 271 0.450822 10 C s
279 0.046140 10 C s 125 -0.044450 5 C s
196 -0.040837 7 C s 275 0.037644 10 C s
126 -0.035635 5 C s 241 0.026641 9 C s
Vector 7 Occ=2.000000D+00 E=-1.002860D+01
MO Center= 2.4D+00, -6.0D-01, -5.3D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564428 9 C s 242 0.452273 9 C s
250 0.059144 9 C s 225 0.036346 8 C s
246 0.033974 9 C s 270 -0.026753 10 C s
Vector 8 Occ=2.000000D+00 E=-1.001464D+01
MO Center= 3.1D+00, 6.4D-01, -6.5D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565074 8 C s 213 0.452834 8 C s
221 0.066131 8 C s 225 -0.055871 8 C s
217 0.031735 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001180D+01
MO Center= 1.1D+00, 1.8D+00, -8.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565157 6 C s 155 0.452843 6 C s
163 0.056955 6 C s 159 0.034465 6 C s
167 -0.026592 6 C s 254 -0.026433 9 C s
Vector 10 Occ=2.000000D+00 E=-9.958211D+00
MO Center= 2.5D+00, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565167 7 C s 184 0.453266 7 C s
196 -0.059129 7 C s 192 0.044910 7 C s
188 0.037619 7 C s 254 0.033235 9 C s
225 0.027081 8 C s
Vector 11 Occ=2.000000D+00 E=-9.359353D+00
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612181 1 Cl s 3 0.500747 1 Cl s
2 -0.327280 1 Cl s 1 -0.121773 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.123740D+00
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.818853 1 Cl pz 8 0.766222 1 Cl py
7 0.513625 1 Cl px 12 0.221425 1 Cl pz
11 0.207196 1 Cl py 10 0.138893 1 Cl px
15 0.035204 1 Cl pz 14 0.032923 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.114122D+00
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.917244 1 Cl pz 8 -0.751728 1 Cl py
7 -0.340940 1 Cl px 12 0.247948 1 Cl pz
11 -0.203208 1 Cl py 10 -0.092166 1 Cl px
15 0.038751 1 Cl pz 14 -0.031741 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.113982D+00
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.068845 1 Cl px 8 -0.608284 1 Cl py
10 0.288930 1 Cl px 11 -0.164430 1 Cl py
9 -0.101236 1 Cl pz 13 0.045126 1 Cl px
12 -0.027366 1 Cl pz 14 -0.025691 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.192645D-01
MO Center= -1.5D+00, 1.2D+00, 3.9D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473719 4 O s 105 0.323877 4 O s
72 0.218123 3 C s 97 -0.162533 4 O s
96 -0.105511 4 O s 76 0.099559 3 C s
68 -0.097152 3 C s 103 -0.087840 4 O py
74 0.072087 3 C py 43 0.069473 2 C s
Vector 16 Occ=2.000000D+00 E=-7.548165D-01
MO Center= -2.0D+00, -1.4D+00, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.585601 1 Cl s 4 -0.327888 1 Cl s
43 0.250477 2 C s 6 0.222116 1 Cl s
3 -0.181715 1 Cl s 2 0.088997 1 Cl s
39 -0.088809 2 C s 101 -0.085085 4 O s
22 0.084537 1 Cl s 105 -0.069341 4 O s
Vector 17 Occ=2.000000D+00 E=-6.996545D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.258229 10 C s 130 0.253064 5 C s
246 0.209942 9 C s 159 0.174286 6 C s
217 0.164445 8 C s 188 0.110553 7 C s
5 -0.105870 1 Cl s 134 0.100048 5 C s
126 -0.095308 5 C s 271 -0.095533 10 C s
Vector 18 Occ=2.000000D+00 E=-6.189045D-01
MO Center= 1.1D-01, -1.6D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.273276 1 Cl s 43 -0.218928 2 C s
72 -0.203128 3 C s 246 0.196282 9 C s
217 0.189767 8 C s 130 -0.171355 5 C s
4 -0.152773 1 Cl s 101 0.138363 4 O s
6 0.129747 1 Cl s 105 0.118913 4 O s
Vector 19 Occ=2.000000D+00 E=-5.857362D-01
MO Center= 4.5D-01, 1.5D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.249879 6 C s 43 -0.229752 2 C s
5 0.216296 1 Cl s 246 -0.215219 9 C s
130 0.186341 5 C s 4 -0.120138 1 Cl s
6 0.104349 1 Cl s 163 0.102681 6 C s
51 0.095964 2 C s 275 -0.095208 10 C s
Vector 20 Occ=2.000000D+00 E=-5.716717D-01
MO Center= 1.1D+00, 2.7D-01, -9.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.252578 10 C s 188 0.233317 7 C s
217 0.212007 8 C s 43 0.195012 2 C s
159 0.164456 6 C s 5 -0.153927 1 Cl s
279 -0.110496 10 C s 130 -0.093553 5 C s
271 0.093871 10 C s 192 0.085784 7 C s
Vector 21 Occ=2.000000D+00 E=-4.799148D-01
MO Center= 6.1D-01, 3.4D-01, 7.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.245489 3 C s 217 0.212786 8 C s
159 -0.176710 6 C s 275 -0.144742 10 C s
43 -0.131370 2 C s 131 -0.123603 5 C px
101 -0.114883 4 O s 105 -0.109637 4 O s
76 0.096418 3 C s 73 0.094547 3 C px
Vector 22 Occ=2.000000D+00 E=-4.386006D-01
MO Center= 1.6D+00, 3.4D-01, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.235433 9 C s 188 -0.195309 7 C s
275 -0.164403 10 C s 159 0.161334 6 C s
132 0.138702 5 C py 219 -0.120176 8 C py
340 0.116517 15 H s 250 0.108667 9 C s
217 -0.099012 8 C s 128 0.097748 5 C py
Vector 23 Occ=2.000000D+00 E=-4.033351D-01
MO Center= -3.6D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.212595 3 C s 130 -0.177029 5 C s
51 -0.173977 2 C s 188 0.148818 7 C s
105 -0.142974 4 O s 101 -0.138772 4 O s
45 0.130217 2 C py 76 0.118200 3 C s
217 -0.111543 8 C s 46 -0.105510 2 C pz
Vector 24 Occ=2.000000D+00 E=-3.794378D-01
MO Center= -1.4D-01, -2.7D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.143758 2 C s 277 -0.137657 10 C py
45 -0.129799 2 C py 300 0.127969 11 H s
196 0.125616 7 C s 350 0.125436 16 H s
44 0.121513 2 C px 167 -0.121623 6 C s
254 -0.110732 9 C s 73 0.104613 3 C px
Vector 25 Occ=2.000000D+00 E=-3.390943D-01
MO Center= -5.3D-01, -3.3D-01, 4.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.157575 2 C px 310 -0.155783 12 H s
16 0.150004 1 Cl px 46 -0.133501 2 C pz
309 -0.120328 12 H s 40 0.112360 2 C px
48 0.104937 2 C px 350 -0.102403 16 H s
74 -0.101232 3 C py 50 -0.099438 2 C pz
Vector 26 Occ=2.000000D+00 E=-3.366373D-01
MO Center= -9.1D-01, -6.6D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.239273 1 Cl py 51 -0.160819 2 C s
46 -0.158688 2 C pz 8 -0.155895 1 Cl py
6 -0.150640 1 Cl s 18 0.148904 1 Cl pz
44 -0.125973 2 C px 14 0.114686 1 Cl py
196 -0.114131 7 C s 50 -0.113064 2 C pz
Vector 27 Occ=2.000000D+00 E=-3.270692D-01
MO Center= -6.6D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.179017 4 O px 18 0.171383 1 Cl pz
74 0.147363 3 C py 105 -0.143259 4 O s
106 0.135146 4 O px 45 -0.132594 2 C py
98 0.126230 4 O px 101 -0.121958 4 O s
9 -0.110789 1 Cl pz 75 -0.109638 3 C pz
Vector 28 Occ=2.000000D+00 E=-3.013407D-01
MO Center= -7.3D-02, 5.3D-01, 1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.185640 4 O py 73 0.172401 3 C px
105 0.170786 4 O s 188 0.143405 7 C s
99 0.131692 4 O py 107 0.126301 4 O py
69 0.119797 3 C px 131 -0.117167 5 C px
101 0.111960 4 O s 102 -0.098836 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783705D-01
MO Center= 9.5D-01, 3.7D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.168602 9 C px 276 -0.167546 10 C px
225 -0.150861 8 C s 132 -0.148176 5 C py
160 0.126003 6 C px 243 0.120028 9 C px
103 -0.118631 4 O py 272 -0.117905 10 C px
219 -0.115224 8 C py 189 -0.114146 7 C px
Vector 30 Occ=2.000000D+00 E=-2.728464D-01
MO Center= 1.6D+00, 4.2D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.206410 9 C py 161 0.186705 6 C py
340 -0.150297 15 H s 244 0.143658 9 C py
157 0.129837 6 C py 252 0.121437 9 C py
219 -0.120395 8 C py 339 -0.118887 15 H s
320 0.117260 13 H s 130 -0.111327 5 C s
Vector 31 Occ=2.000000D+00 E=-2.571829D-01
MO Center= -1.0D+00, 4.3D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.257321 2 C s 104 -0.242712 4 O pz
108 -0.205676 4 O pz 18 -0.189111 1 Cl pz
75 -0.167523 3 C pz 100 -0.165765 4 O pz
225 -0.155409 8 C s 9 0.120697 1 Cl pz
71 -0.113253 3 C pz 79 -0.113425 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.344532D-01
MO Center= 1.5D+00, 2.2D-02, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.175500 10 C py 218 0.146987 8 C px
350 -0.143432 16 H s 132 -0.138254 5 C py
161 0.133435 6 C py 330 0.124310 14 H s
273 0.123425 10 C py 349 -0.123392 16 H s
281 0.117136 10 C py 351 -0.104777 16 H s
Vector 33 Occ=2.000000D+00 E=-2.104579D-01
MO Center= 2.4D-01, -2.1D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.256584 1 Cl px 19 0.178116 1 Cl px
7 -0.160369 1 Cl px 278 -0.150281 10 C pz
249 -0.134322 9 C pz 133 -0.122768 5 C pz
13 0.121763 1 Cl px 104 0.116602 4 O pz
282 -0.113722 10 C pz 220 -0.105209 8 C pz
Vector 34 Occ=2.000000D+00 E=-2.103450D-01
MO Center= -2.0D+00, -1.4D+00, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.399977 3 C s 18 0.365421 1 Cl pz
17 -0.360474 1 Cl py 254 -0.327600 9 C s
51 -0.297827 2 C s 21 0.251156 1 Cl pz
20 -0.243773 1 Cl py 284 0.232643 10 C px
9 -0.227502 1 Cl pz 8 0.222911 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.992847D-01
MO Center= -1.1D+00, -1.1D+00, -7.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.394105 1 Cl px 284 0.365151 10 C px
80 0.328924 3 C s 254 -0.298233 9 C s
19 0.280743 1 Cl px 255 0.277015 9 C px
196 0.270124 7 C s 7 -0.246009 1 Cl px
167 -0.244030 6 C s 225 -0.243842 8 C s
Vector 36 Occ=2.000000D+00 E=-1.774656D-01
MO Center= 2.0D+00, 1.1D+00, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.179746 6 C px 189 -0.169316 7 C px
218 0.159993 8 C px 320 -0.127099 13 H s
156 0.125644 6 C px 185 -0.124838 7 C px
330 0.121650 14 H s 219 -0.118369 8 C py
225 -0.116383 8 C s 214 0.111033 8 C px
Vector 37 Occ=2.000000D+00 E=-1.334885D-01
MO Center= -1.4D+00, 8.8D-01, 3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.258053 4 O px 106 0.250465 4 O px
103 0.211702 4 O py 107 0.202494 4 O py
98 0.179069 4 O px 99 0.148453 4 O py
104 -0.147583 4 O pz 77 -0.141457 3 C px
108 -0.141021 4 O pz 196 0.134309 7 C s
Vector 38 Occ=2.000000D+00 E=-1.040477D-01
MO Center= 1.4D+00, 5.0D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.208696 5 C pz 249 -0.189799 9 C pz
220 -0.182988 8 C pz 137 0.178541 5 C pz
253 -0.171508 9 C pz 224 -0.148465 8 C pz
162 0.143581 6 C pz 129 0.137037 5 C pz
104 -0.133606 4 O pz 108 -0.127207 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.702119D-02
MO Center= 1.8D+00, 8.3D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.203419 10 C pz 191 0.199467 7 C pz
282 -0.189789 10 C pz 284 -0.186840 10 C px
162 0.182021 6 C pz 80 -0.166130 3 C s
166 0.160641 6 C pz 195 0.155625 7 C pz
274 -0.135576 10 C pz 187 0.132721 7 C pz
Vector 40 Occ=2.000000D+00 E=-4.639358D-03
MO Center= 2.5D+00, 2.0D+00, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.718198 9 C s 80 -0.356049 3 C s
139 -0.288033 5 C px 192 0.280080 7 C s
190 0.265974 7 C py 225 -0.254796 8 C s
283 0.253719 10 C s 194 0.244873 7 C py
188 0.234048 7 C s 196 -0.231070 7 C s
Vector 41 Occ=0.000000D+00 E= 5.729083D-02
MO Center= -8.1D-01, 5.2D-02, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.056439 7 C s 22 0.970888 1 Cl s
53 0.545119 2 C py 139 0.519711 5 C px
254 0.397579 9 C s 284 -0.396633 10 C px
352 -0.388763 16 H s 54 0.359850 2 C pz
312 -0.340082 12 H s 51 0.330272 2 C s
Vector 42 Occ=0.000000D+00 E= 8.594125D-02
MO Center= -1.3D+00, -1.5D+00, 2.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.591189 2 C s 225 3.876298 8 C s
312 -2.757529 12 H s 284 -2.476095 10 C px
196 -2.440776 7 C s 139 2.101121 5 C px
254 2.005224 9 C s 302 -1.956663 11 H s
342 -1.877772 15 H s 256 -1.845530 9 C py
Vector 43 Occ=0.000000D+00 E= 9.783585D-02
MO Center= 1.8D+00, -2.1D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.633524 5 C px 225 5.364536 8 C s
342 -4.789107 15 H s 80 4.541655 3 C s
255 3.853479 9 C px 138 3.517886 5 C s
167 -3.384490 6 C s 254 -3.360887 9 C s
256 -2.778117 9 C py 140 -2.606363 5 C py
Vector 44 Occ=0.000000D+00 E= 1.075773D-01
MO Center= -1.1D+00, -1.5D+00, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.165124 2 C s 196 3.807638 7 C s
22 -3.777155 1 Cl s 352 3.302376 16 H s
284 2.720793 10 C px 285 1.956160 10 C py
312 1.900499 12 H s 342 -1.851336 15 H s
54 -1.825351 2 C pz 254 -1.744866 9 C s
Vector 45 Occ=0.000000D+00 E= 1.167784D-01
MO Center= 1.0D+00, -9.9D-01, 7.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.240024 7 C s 312 -3.862717 12 H s
332 -3.753328 14 H s 302 3.458677 11 H s
352 3.337371 16 H s 254 -2.831948 9 C s
226 2.804114 8 C px 285 2.704439 10 C py
51 -2.354716 2 C s 52 -2.333738 2 C px
Vector 46 Occ=0.000000D+00 E= 1.295900D-01
MO Center= 2.6D+00, -7.2D-01, -8.7D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.117632 3 C s 225 8.141542 8 C s
226 -7.879112 8 C px 332 7.373925 14 H s
138 7.197827 5 C s 51 -6.656111 2 C s
254 -5.942249 9 C s 342 -5.564874 15 H s
139 4.791050 5 C px 255 4.792485 9 C px
Vector 47 Occ=0.000000D+00 E= 1.323125D-01
MO Center= -8.0D-02, 2.8D+00, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.960260 9 C s 80 -13.510138 3 C s
139 -10.936627 5 C px 322 7.896655 13 H s
284 -7.434450 10 C px 196 -7.014458 7 C s
168 6.448325 6 C px 169 -5.993920 6 C py
140 5.727712 5 C py 81 -5.446216 3 C px
Vector 48 Occ=0.000000D+00 E= 1.431611D-01
MO Center= 1.5D+00, 2.8D-01, -3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.715953 9 C s 80 3.395476 3 C s
168 -2.606365 6 C px 322 -2.408208 13 H s
196 2.250859 7 C s 352 2.257216 16 H s
140 -2.113432 5 C py 255 1.967572 9 C px
226 -1.944007 8 C px 342 -1.934531 15 H s
Vector 49 Occ=0.000000D+00 E= 1.465461D-01
MO Center= 8.2D-01, -8.6D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.881842 16 H s 225 7.769040 8 C s
256 -5.983120 9 C py 283 -5.625683 10 C s
342 -5.476490 15 H s 285 5.171661 10 C py
302 -4.764157 11 H s 226 -3.634623 8 C px
332 3.553381 14 H s 168 -3.246945 6 C px
Vector 50 Occ=0.000000D+00 E= 1.615194D-01
MO Center= -7.7D-01, -1.2D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.101395 8 C s 283 -6.152800 10 C s
352 4.995153 16 H s 51 -4.817706 2 C s
256 -4.829607 9 C py 254 -4.309773 9 C s
342 -3.792665 15 H s 22 3.184296 1 Cl s
285 2.728916 10 C py 140 -2.168616 5 C py
Vector 51 Occ=0.000000D+00 E= 1.631868D-01
MO Center= -1.0D+00, -3.7D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.619923 2 C s 80 -10.095159 3 C s
82 6.533568 3 C py 283 -6.319317 10 C s
256 -5.814666 9 C py 285 5.331436 10 C py
138 -5.039936 5 C s 196 4.592717 7 C s
53 4.166447 2 C py 227 -4.181639 8 C py
Vector 52 Occ=0.000000D+00 E= 1.674274D-01
MO Center= -2.2D-01, -7.2D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.845900 8 C s 283 -8.810152 10 C s
254 -7.793426 9 C s 139 7.740278 5 C px
51 6.498539 2 C s 256 -4.934362 9 C py
167 -4.771475 6 C s 54 -4.731881 2 C pz
138 4.625186 5 C s 196 -4.219779 7 C s
Vector 53 Occ=0.000000D+00 E= 1.777621D-01
MO Center= -1.5D+00, -5.2D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.304864 7 C s 284 7.775977 10 C px
225 -7.139691 8 C s 51 -6.061301 2 C s
168 -5.113020 6 C px 254 -5.082088 9 C s
283 4.541528 10 C s 138 -3.818641 5 C s
82 -3.744958 3 C py 140 -3.736486 5 C py
Vector 54 Occ=0.000000D+00 E= 1.849563D-01
MO Center= -4.5D-02, 3.3D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 20.858407 7 C s 254 -17.891894 9 C s
80 12.668255 3 C s 140 -10.381867 5 C py
284 10.180022 10 C px 168 -9.705234 6 C px
225 -7.634677 8 C s 255 6.919532 9 C px
139 6.137102 5 C px 283 5.821369 10 C s
Vector 55 Occ=0.000000D+00 E= 1.888300D-01
MO Center= -4.9D-01, -4.1D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.957373 3 C s 254 -4.953249 9 C s
139 3.697902 5 C px 312 3.395975 12 H s
196 -3.347692 7 C s 283 -3.144025 10 C s
138 3.020538 5 C s 284 2.561004 10 C px
81 2.476178 3 C px 22 -2.239454 1 Cl s
Vector 56 Occ=0.000000D+00 E= 1.969206D-01
MO Center= 1.7D-01, -4.9D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.379199 5 C px 80 17.862566 3 C s
225 16.850026 8 C s 196 -15.977185 7 C s
138 15.451544 5 C s 254 -14.427146 9 C s
51 10.479899 2 C s 167 -8.726520 6 C s
283 -8.617289 10 C s 285 -7.482245 10 C py
Vector 57 Occ=0.000000D+00 E= 2.040776D-01
MO Center= 1.6D+00, 1.7D-01, -7.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 19.385658 7 C s 225 -16.808316 8 C s
284 11.706449 10 C px 283 9.666267 10 C s
254 -7.623128 9 C s 140 -7.067278 5 C py
138 -6.533510 5 C s 80 6.425077 3 C s
255 6.080347 9 C px 168 -5.083827 6 C px
Vector 58 Occ=0.000000D+00 E= 2.089211D-01
MO Center= 1.9D+00, -1.1D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.794995 2 C s 139 12.384605 5 C px
167 -10.370843 6 C s 255 10.177787 9 C px
254 -7.802742 9 C s 140 -7.412094 5 C py
81 7.053496 3 C px 80 6.856198 3 C s
342 -6.845042 15 H s 227 5.705001 8 C py
Vector 59 Occ=0.000000D+00 E= 2.131642D-01
MO Center= 2.6D-01, 6.4D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.728828 2 C s 139 13.244756 5 C px
167 -11.019404 6 C s 81 10.380727 3 C px
284 7.457160 10 C px 254 -7.197468 9 C s
83 -6.922736 3 C pz 255 6.857667 9 C px
54 -6.039721 2 C pz 22 -5.997087 1 Cl s
Vector 60 Occ=0.000000D+00 E= 2.179499D-01
MO Center= 3.9D-01, -6.5D-01, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.845239 8 C s 51 -19.833518 2 C s
138 15.279603 5 C s 80 12.904633 3 C s
283 -8.863747 10 C s 256 -8.375700 9 C py
254 -8.123531 9 C s 196 -7.781485 7 C s
139 6.670285 5 C px 226 -6.575286 8 C px
Vector 61 Occ=0.000000D+00 E= 2.207234D-01
MO Center= -9.7D-01, -3.6D-01, 4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -15.297273 9 C s 196 14.493519 7 C s
284 6.739844 10 C px 352 6.012790 16 H s
283 -5.603002 10 C s 140 -5.384223 5 C py
312 5.386661 12 H s 52 4.895845 2 C px
227 -4.453860 8 C py 256 -4.087118 9 C py
Vector 62 Occ=0.000000D+00 E= 2.252586D-01
MO Center= -3.6D-01, 5.3D-02, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 11.264537 10 C s 284 9.944896 10 C px
256 9.234945 9 C py 227 8.943030 8 C py
225 -8.561629 8 C s 255 8.431497 9 C px
80 8.297689 3 C s 285 -6.409084 10 C py
312 6.223966 12 H s 167 -5.956178 6 C s
Vector 63 Occ=0.000000D+00 E= 2.312221D-01
MO Center= 8.8D-01, -1.5D+00, 8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.332368 8 C s 256 -12.314916 9 C py
283 -10.883143 10 C s 285 8.949374 10 C py
51 -8.264587 2 C s 302 7.296451 11 H s
80 -7.068143 3 C s 342 -6.878198 15 H s
352 5.770814 16 H s 284 -5.683380 10 C px
Vector 64 Occ=0.000000D+00 E= 2.360680D-01
MO Center= 1.9D-01, -5.0D-01, -7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 17.336589 5 C px 80 15.489724 3 C s
254 -12.638794 9 C s 81 12.244269 3 C px
285 -11.328442 10 C py 196 -11.251911 7 C s
255 8.868611 9 C px 167 -8.462945 6 C s
53 8.355971 2 C py 22 8.124748 1 Cl s
Vector 65 Occ=0.000000D+00 E= 2.440456D-01
MO Center= 1.2D+00, 4.5D-01, -5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.810217 3 C s 254 -20.534985 9 C s
284 15.181823 10 C px 51 -12.938529 2 C s
196 12.296269 7 C s 225 -9.151067 8 C s
255 7.444321 9 C px 139 7.363837 5 C px
168 -6.515192 6 C px 140 -6.139618 5 C py
Vector 66 Occ=0.000000D+00 E= 2.472904D-01
MO Center= 1.7D+00, -3.1D-01, -1.8D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.051936 2 C s 80 -16.582356 3 C s
138 -13.450243 5 C s 225 -11.718367 8 C s
226 11.578222 8 C px 196 10.431005 7 C s
254 7.672100 9 C s 332 -7.702696 14 H s
352 6.576743 16 H s 302 -6.242236 11 H s
Vector 67 Occ=0.000000D+00 E= 2.524076D-01
MO Center= -8.8D-02, 1.9D+00, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 32.027839 9 C s 51 -24.841881 2 C s
139 -21.379881 5 C px 80 -18.269329 3 C s
225 -14.931470 8 C s 283 12.884799 10 C s
167 12.806642 6 C s 169 -12.608129 6 C py
196 -12.093333 7 C s 140 11.355796 5 C py
Vector 68 Occ=0.000000D+00 E= 2.575941D-01
MO Center= 1.9D+00, 1.1D+00, -4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.701621 2 C s 168 23.100009 6 C px
225 -20.724125 8 C s 197 16.733106 7 C px
81 15.446713 3 C px 196 -14.851316 7 C s
82 14.441896 3 C py 167 10.746505 6 C s
169 10.654606 6 C py 227 -10.180491 8 C py
Vector 69 Occ=0.000000D+00 E= 2.621320D-01
MO Center= 1.7D+00, 5.5D-01, -8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.501985 7 C s 168 -6.985418 6 C px
197 -5.594382 7 C px 169 -5.233468 6 C py
167 -4.987413 6 C s 225 4.837415 8 C s
284 4.307002 10 C px 51 -4.218424 2 C s
82 -4.111898 3 C py 199 4.118034 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.661177D-01
MO Center= 8.5D-01, 3.9D-01, 7.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.199377 9 C s 285 5.770668 10 C py
51 -5.456837 2 C s 352 5.159766 16 H s
139 -4.186651 5 C px 256 -4.132361 9 C py
80 -3.819462 3 C s 52 -3.770059 2 C px
342 -3.702293 15 H s 168 2.841180 6 C px
Vector 71 Occ=0.000000D+00 E= 2.703058D-01
MO Center= 1.1D+00, 8.0D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.613810 9 C s 22 -6.722598 1 Cl s
139 -6.611742 5 C px 169 -5.979076 6 C py
322 5.757658 13 H s 140 5.598424 5 C py
168 4.596937 6 C px 82 -4.036564 3 C py
352 -3.829400 16 H s 227 3.621776 8 C py
Vector 72 Occ=0.000000D+00 E= 2.737053D-01
MO Center= 7.4D-01, 3.5D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.960209 8 C s 283 -5.950813 10 C s
22 5.887972 1 Cl s 284 -5.825188 10 C px
80 -4.848096 3 C s 141 3.687219 5 C pz
352 -3.475058 16 H s 285 -3.420245 10 C py
255 -3.286200 9 C px 83 -3.083265 3 C pz
Vector 73 Occ=0.000000D+00 E= 2.789335D-01
MO Center= 2.0D+00, 2.4D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.915329 8 C s 51 -18.726237 2 C s
168 -9.626587 6 C px 197 -9.637909 7 C px
81 -9.267960 3 C px 82 -8.657337 3 C py
352 -8.027234 16 H s 255 -6.657265 9 C px
342 5.784491 15 H s 139 -5.498545 5 C px
Vector 74 Occ=0.000000D+00 E= 2.866533D-01
MO Center= 1.1D+00, -5.0D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.567046 3 C s 254 -10.140967 9 C s
225 -10.033023 8 C s 51 -9.496355 2 C s
138 8.195114 5 C s 285 -7.938410 10 C py
168 7.282983 6 C px 256 7.013835 9 C py
284 6.083776 10 C px 352 -6.108579 16 H s
Vector 75 Occ=0.000000D+00 E= 2.896668D-01
MO Center= 9.4D-01, 5.4D-01, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.349828 8 C py 196 -13.821829 7 C s
225 -13.742282 8 C s 255 13.712553 9 C px
283 12.404987 10 C s 254 11.477979 9 C s
284 11.158694 10 C px 256 6.794235 9 C py
167 -6.604294 6 C s 22 6.340772 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.985123D-01
MO Center= 7.4D-01, 8.9D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.890662 2 C s 225 -16.156133 8 C s
80 -10.083126 3 C s 254 9.935020 9 C s
138 -8.853564 5 C s 22 -8.446781 1 Cl s
140 6.459685 5 C py 83 -6.422313 3 C pz
283 6.031894 10 C s 256 4.557013 9 C py
Vector 77 Occ=0.000000D+00 E= 3.098817D-01
MO Center= 5.6D-01, 1.0D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 32.643406 9 C s 51 -25.072956 2 C s
283 18.455768 10 C s 139 -16.950074 5 C px
80 -16.535014 3 C s 81 -16.026463 3 C px
225 -15.914999 8 C s 227 14.706612 8 C py
285 14.076610 10 C py 352 10.092038 16 H s
Vector 78 Occ=0.000000D+00 E= 3.173504D-01
MO Center= 2.5D-01, 3.9D-01, 2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 37.421095 8 C s 80 -29.417309 3 C s
283 -23.631383 10 C s 51 18.156878 2 C s
196 16.576079 7 C s 82 15.899912 3 C py
256 -15.417895 9 C py 138 -12.462933 5 C s
167 -12.329919 6 C s 22 11.994304 1 Cl s
Vector 79 Occ=0.000000D+00 E= 3.232285D-01
MO Center= 5.0D-02, -3.1D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.430561 2 C s 254 38.854288 9 C s
80 -34.722896 3 C s 225 -26.127067 8 C s
138 -20.339039 5 C s 140 17.744189 5 C py
168 14.266289 6 C px 196 -12.300889 7 C s
283 11.159755 10 C s 226 9.848419 8 C px
Vector 80 Occ=0.000000D+00 E= 3.286057D-01
MO Center= 1.3D+00, 9.5D-01, 8.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -56.058384 8 C s 196 54.393026 7 C s
51 -41.368690 2 C s 283 29.463637 10 C s
167 26.942477 6 C s 81 -14.673878 3 C px
82 -14.266541 3 C py 138 -13.702465 5 C s
139 -13.614286 5 C px 198 -12.794119 7 C py
Vector 81 Occ=0.000000D+00 E= 3.336359D-01
MO Center= 1.2D+00, 5.6D-01, -3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 54.274339 9 C s 196 -41.809694 7 C s
283 37.474543 10 C s 227 35.234924 8 C py
225 -30.818743 8 C s 256 22.142624 9 C py
255 20.372987 9 C px 139 -14.607047 5 C px
51 -11.891681 2 C s 197 -11.324063 7 C px
Vector 82 Occ=0.000000D+00 E= 3.398728D-01
MO Center= 4.0D-01, 9.5D-02, 4.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.034026 3 C s 227 22.252010 8 C py
255 21.217476 9 C px 167 -19.767341 6 C s
196 -14.527918 7 C s 139 14.073443 5 C px
197 -11.744308 7 C px 284 11.644847 10 C px
138 10.566540 5 C s 283 10.595713 10 C s
Vector 83 Occ=0.000000D+00 E= 3.498582D-01
MO Center= 1.0D+00, 4.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 40.149274 5 C px 225 40.311568 8 C s
254 -38.433463 9 C s 138 32.411109 5 C s
80 31.841629 3 C s 283 -27.642583 10 C s
196 -23.349446 7 C s 256 -13.316760 9 C py
169 10.225021 6 C py 51 9.780514 2 C s
Vector 84 Occ=0.000000D+00 E= 3.530505D-01
MO Center= 1.6D+00, 2.3D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 47.195239 8 C py 255 44.330378 9 C px
80 41.990896 3 C s 167 -41.385510 6 C s
139 33.743761 5 C px 283 32.748826 10 C s
284 31.409041 10 C px 197 -26.255017 7 C px
196 -22.166022 7 C s 285 -21.848139 10 C py
Vector 85 Occ=0.000000D+00 E= 3.598300D-01
MO Center= 1.1D+00, 1.0D+00, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 67.338031 7 C s 284 49.867915 10 C px
225 -45.630017 8 C s 168 -44.240542 6 C px
283 42.801182 10 C s 167 -42.536816 6 C s
255 38.674906 9 C px 197 -37.342797 7 C px
227 36.285912 8 C py 140 -33.051184 5 C py
Vector 86 Occ=0.000000D+00 E= 3.684422D-01
MO Center= 9.1D-01, 3.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 29.038480 6 C s 227 -29.135862 8 C py
168 26.918626 6 C px 284 -24.194082 10 C px
197 23.846603 7 C px 255 -22.680324 9 C px
283 -21.063425 10 C s 256 -17.648984 9 C py
169 13.784886 6 C py 198 -13.780316 7 C py
Vector 87 Occ=0.000000D+00 E= 3.815926D-01
MO Center= 7.4D-01, 1.2D+00, -1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 57.539052 6 C px 197 44.952185 7 C px
227 -41.631194 8 C py 80 36.805966 3 C s
196 -34.800942 7 C s 254 -34.281758 9 C s
169 34.018339 6 C py 51 33.544927 2 C s
225 -31.823300 8 C s 167 26.937539 6 C s
Vector 88 Occ=0.000000D+00 E= 4.010001D-01
MO Center= -1.7D-01, -8.0D-02, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 60.372493 2 C s 168 38.363103 6 C px
197 28.836569 7 C px 227 -28.453792 8 C py
196 -22.706850 7 C s 255 -22.115357 9 C px
167 20.869094 6 C s 140 20.107781 5 C py
284 -20.086381 10 C px 169 19.435645 6 C py
Vector 89 Occ=0.000000D+00 E= 4.025982D-01
MO Center= -2.4D-01, -6.3D-03, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 45.554801 7 C s 51 29.068846 2 C s
138 -19.988701 5 C s 284 15.397179 10 C px
225 -14.380192 8 C s 168 -13.453968 6 C px
254 -13.185398 9 C s 22 -11.110902 1 Cl s
140 -10.592302 5 C py 285 10.125439 10 C py
Vector 90 Occ=0.000000D+00 E= 4.127493D-01
MO Center= 3.4D-01, 1.9D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.571450 2 C s 196 12.317603 7 C s
80 -11.167345 3 C s 255 -9.059271 9 C px
22 -8.459729 1 Cl s 138 -8.219457 5 C s
227 -7.859274 8 C py 342 7.321599 15 H s
256 7.107428 9 C py 284 -6.973128 10 C px
Vector 91 Occ=0.000000D+00 E= 4.154084D-01
MO Center= -4.5D-01, 1.0D+00, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 42.651201 2 C s 80 -39.101198 3 C s
254 22.009417 9 C s 138 -20.927389 5 C s
82 13.390000 3 C py 285 13.186741 10 C py
284 -12.536687 10 C px 256 -9.778444 9 C py
196 9.629409 7 C s 255 -8.479693 9 C px
Vector 92 Occ=0.000000D+00 E= 4.191523D-01
MO Center= 2.5D+00, 2.5D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -22.824390 7 C s 51 21.328724 2 C s
80 16.839071 3 C s 139 16.291335 5 C px
168 15.895527 6 C px 226 -15.498694 8 C px
283 -15.027991 10 C s 138 14.427980 5 C s
169 12.546709 6 C py 256 -12.200841 9 C py
Vector 93 Occ=0.000000D+00 E= 4.306187D-01
MO Center= -1.1D-01, 8.6D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 32.286591 7 C s 254 -27.205329 9 C s
168 -20.915183 6 C px 140 -17.325399 5 C py
139 14.270037 5 C px 225 12.694631 8 C s
167 -8.620925 6 C s 256 -8.462236 9 C py
284 7.393796 10 C px 322 -6.371431 13 H s
Vector 94 Occ=0.000000D+00 E= 4.408421D-01
MO Center= -1.5D-01, 5.4D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.281474 8 C s 283 -12.524561 10 C s
82 11.982263 3 C py 254 -11.679364 9 C s
51 11.364727 2 C s 139 9.847836 5 C px
256 -8.987129 9 C py 140 -7.365799 5 C py
167 -6.902886 6 C s 284 -5.312455 10 C px
Vector 95 Occ=0.000000D+00 E= 4.508444D-01
MO Center= -9.6D-01, 7.0D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.160022 2 C s 139 15.577899 5 C px
167 -15.026388 6 C s 80 13.997491 3 C s
285 -13.495338 10 C py 284 13.165133 10 C px
81 11.853758 3 C px 254 -11.085161 9 C s
256 10.684810 9 C py 255 9.054422 9 C px
Vector 96 Occ=0.000000D+00 E= 4.682556D-01
MO Center= -3.5D-01, 4.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -22.669538 8 C s 168 22.373278 6 C px
254 20.728693 9 C s 51 19.248046 2 C s
196 -15.284651 7 C s 80 -15.155197 3 C s
140 14.243640 5 C py 167 12.216500 6 C s
226 10.251317 8 C px 284 -9.097755 10 C px
Vector 97 Occ=0.000000D+00 E= 4.828674D-01
MO Center= -1.3D-01, 6.0D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 34.927257 8 C s 80 -25.185391 3 C s
168 -25.000328 6 C px 196 20.207471 7 C s
167 -15.693916 6 C s 226 -13.332095 8 C px
140 -13.038113 5 C py 197 -12.437020 7 C px
138 -12.136135 5 C s 283 -10.794056 10 C s
Vector 98 Occ=0.000000D+00 E= 4.947362D-01
MO Center= -6.9D-01, -2.6D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.907193 6 C s 168 13.963908 6 C px
225 -12.086386 8 C s 255 -10.852176 9 C px
227 -10.292198 8 C py 197 9.099454 7 C px
285 8.305475 10 C py 139 -7.852338 5 C px
169 6.550467 6 C py 51 -6.293063 2 C s
Vector 99 Occ=0.000000D+00 E= 4.971373D-01
MO Center= 8.8D-01, -1.2D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.477324 2 C s 284 11.580970 10 C px
167 -11.457505 6 C s 196 8.821137 7 C s
81 8.775641 3 C px 254 -8.241805 9 C s
138 -6.334122 5 C s 22 -6.055339 1 Cl s
168 -5.889437 6 C px 140 -5.825721 5 C py
Vector 100 Occ=0.000000D+00 E= 5.064547D-01
MO Center= -1.2D-01, -3.1D-01, -7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.059692 3 C s 285 -9.788871 10 C py
254 -9.151094 9 C s 51 8.423208 2 C s
352 -7.719773 16 H s 168 6.703867 6 C px
81 6.493074 3 C px 76 -4.988868 3 C s
225 -4.996337 8 C s 284 4.612775 10 C px
Vector 101 Occ=0.000000D+00 E= 5.160020D-01
MO Center= -1.6D+00, -8.9D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.959180 3 C s 167 -11.527334 6 C s
196 -11.414443 7 C s 227 10.791159 8 C py
255 10.474696 9 C px 139 9.826730 5 C px
81 8.512936 3 C px 285 -7.709333 10 C py
284 6.884328 10 C px 52 -6.528537 2 C px
Vector 102 Occ=0.000000D+00 E= 5.295942D-01
MO Center= 1.9D-01, -1.3D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -13.142934 9 C s 80 12.969044 3 C s
255 11.489178 9 C px 284 11.093933 10 C px
168 -10.642389 6 C px 139 10.139549 5 C px
167 -9.832901 6 C s 140 -9.521470 5 C py
196 8.781770 7 C s 227 7.862385 8 C py
Vector 103 Occ=0.000000D+00 E= 5.428666D-01
MO Center= -7.3D-01, -2.8D-01, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.460191 7 C s 51 14.154121 2 C s
167 -13.218970 6 C s 284 11.736245 10 C px
140 -9.961443 5 C py 254 -9.471834 9 C s
168 -8.927076 6 C px 138 -8.353171 5 C s
197 -8.016866 7 C px 255 8.006600 9 C px
Vector 104 Occ=0.000000D+00 E= 5.570391D-01
MO Center= 6.0D-01, -3.4D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.653528 3 C s 254 -24.226469 9 C s
138 21.630862 5 C s 139 20.615105 5 C px
225 16.990875 8 C s 283 -13.332415 10 C s
196 -11.660613 7 C s 169 10.726590 6 C py
256 -8.550775 9 C py 279 -7.754695 10 C s
Vector 105 Occ=0.000000D+00 E= 5.620063D-01
MO Center= -1.4D+00, -8.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.529296 2 C s 196 -10.767879 7 C s
139 7.787339 5 C px 81 7.579001 3 C px
168 7.179849 6 C px 82 6.740656 3 C py
47 -6.438745 2 C s 53 4.626879 2 C py
169 4.130069 6 C py 197 3.695640 7 C px
Vector 106 Occ=0.000000D+00 E= 5.654335D-01
MO Center= -4.1D-01, -1.5D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 7.853254 5 C s 167 7.542057 6 C s
196 -6.923891 7 C s 197 6.810029 7 C px
80 6.196357 3 C s 168 5.656107 6 C px
227 -5.374300 8 C py 140 5.290450 5 C py
82 -4.891478 3 C py 139 4.556868 5 C px
Vector 107 Occ=0.000000D+00 E= 5.789467D-01
MO Center= -4.5D-01, -7.4D-01, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.617790 9 C s 80 -11.137905 3 C s
139 -9.599015 5 C px 283 7.776981 10 C s
51 -7.093586 2 C s 227 6.733182 8 C py
138 -6.174365 5 C s 279 5.808714 10 C s
169 -5.240296 6 C py 22 4.947874 1 Cl s
Vector 108 Occ=0.000000D+00 E= 5.810188D-01
MO Center= 5.6D-01, 3.3D-01, 5.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.036818 2 C s 254 7.604969 9 C s
163 7.566676 6 C s 196 -5.937041 7 C s
225 -4.971645 8 C s 168 4.897021 6 C px
250 -4.669629 9 C s 134 4.403979 5 C s
82 3.701249 3 C py 109 -3.540496 4 O s
Vector 109 Occ=0.000000D+00 E= 5.897812D-01
MO Center= -6.4D-01, -5.6D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.434830 7 C s 139 -10.281209 5 C px
51 -5.985538 2 C s 138 -5.967911 5 C s
82 -5.113641 3 C py 168 -5.124501 6 C px
250 3.868093 9 C s 22 -3.765176 1 Cl s
81 -3.770329 3 C px 225 -3.744168 8 C s
Vector 110 Occ=0.000000D+00 E= 6.023984D-01
MO Center= -3.0D-01, -5.9D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -8.226313 10 C px 254 8.152709 9 C s
22 -7.099836 1 Cl s 80 -6.700346 3 C s
51 6.415045 2 C s 81 -6.251297 3 C px
255 -6.087004 9 C px 167 5.551597 6 C s
279 -4.612859 10 C s 225 4.411156 8 C s
Vector 111 Occ=0.000000D+00 E= 6.126306D-01
MO Center= 2.6D-01, -3.8D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.971422 3 C s 284 16.611870 10 C px
283 11.739672 10 C s 255 11.576372 9 C px
254 -11.151496 9 C s 225 -10.657143 8 C s
167 -9.946751 6 C s 168 -9.612777 6 C px
51 -9.373837 2 C s 196 9.327437 7 C s
Vector 112 Occ=0.000000D+00 E= 6.190015D-01
MO Center= -7.0D-01, -6.6D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.722688 8 C py 168 15.328950 6 C px
255 -14.959300 9 C px 283 -14.122137 10 C s
167 12.050148 6 C s 284 -11.744281 10 C px
197 11.165342 7 C px 80 -11.095898 3 C s
256 -8.635255 9 C py 225 7.097556 8 C s
Vector 113 Occ=0.000000D+00 E= 6.251780D-01
MO Center= 1.0D+00, 6.2D-02, 3.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.093744 7 C s 279 -6.884492 10 C s
22 6.806480 1 Cl s 76 6.182173 3 C s
51 -5.968984 2 C s 227 -5.782854 8 C py
225 -5.435709 8 C s 80 -4.699411 3 C s
255 -4.144758 9 C px 138 -4.030597 5 C s
Vector 114 Occ=0.000000D+00 E= 6.396992D-01
MO Center= 4.9D-01, -1.8D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 19.479074 10 C s 196 15.189119 7 C s
225 -15.208103 8 C s 168 -14.924250 6 C px
227 12.450669 8 C py 256 11.703031 9 C py
51 -11.400634 2 C s 197 -10.920845 7 C px
255 10.633037 9 C px 284 10.664506 10 C px
Vector 115 Occ=0.000000D+00 E= 6.467964D-01
MO Center= -8.1D-01, -4.1D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.397098 8 C s 167 -10.204623 6 C s
168 -7.049078 6 C px 51 6.151710 2 C s
197 -5.978486 7 C px 139 5.463606 5 C px
22 5.320824 1 Cl s 279 5.051989 10 C s
80 -4.940230 3 C s 169 -4.781081 6 C py
Vector 116 Occ=0.000000D+00 E= 6.503231D-01
MO Center= 1.5D+00, 7.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.853534 3 C s 254 -14.331481 9 C s
284 13.337453 10 C px 139 12.310298 5 C px
283 11.827271 10 C s 255 10.788995 9 C px
168 -10.101373 6 C px 285 -10.082422 10 C py
192 9.626336 7 C s 196 9.554472 7 C s
Vector 117 Occ=0.000000D+00 E= 6.647353D-01
MO Center= 1.3D+00, 9.1D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.324825 7 C s 284 10.796058 10 C px
167 -10.654588 6 C s 254 -10.514990 9 C s
140 -8.825468 5 C py 80 8.276974 3 C s
168 -8.278727 6 C px 256 7.562210 9 C py
221 -7.073130 8 C s 225 -7.054500 8 C s
Vector 118 Occ=0.000000D+00 E= 6.757021D-01
MO Center= 1.2D+00, -3.0D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.797681 8 C s 47 7.934766 2 C s
227 5.848705 8 C py 22 -5.316240 1 Cl s
51 -4.768371 2 C s 168 -4.441190 6 C px
197 -4.400920 7 C px 167 -3.858598 6 C s
254 3.669976 9 C s 76 -3.611916 3 C s
Vector 119 Occ=0.000000D+00 E= 6.794790D-01
MO Center= 7.0D-02, 8.8D-02, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.019626 2 C s 196 -18.774500 7 C s
168 18.593071 6 C px 80 -13.387514 3 C s
254 13.212667 9 C s 284 -12.324383 10 C px
197 12.176784 7 C px 140 12.036365 5 C py
227 -11.697222 8 C py 255 -11.055447 9 C px
Vector 120 Occ=0.000000D+00 E= 6.843944D-01
MO Center= 7.3D-01, 5.2D-02, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.165679 3 C s 254 -16.925102 9 C s
139 16.824719 5 C px 51 9.887638 2 C s
279 -8.443302 10 C s 285 -8.383031 10 C py
138 7.851944 5 C s 284 7.470838 10 C px
250 6.329229 9 C s 81 6.296508 3 C px
Vector 121 Occ=0.000000D+00 E= 6.877470D-01
MO Center= 1.1D-01, 1.1D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.681992 8 C s 284 -13.699018 10 C px
283 -12.607429 10 C s 256 -10.017097 9 C py
47 9.203023 2 C s 167 8.679661 6 C s
227 -8.506364 8 C py 138 8.280428 5 C s
255 -7.994973 9 C px 51 -7.333485 2 C s
Vector 122 Occ=0.000000D+00 E= 7.050271D-01
MO Center= 1.5D+00, 5.3D-01, -2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.825985 8 C s 196 -10.406596 7 C s
284 -7.681061 10 C px 254 6.521942 9 C s
283 -5.385878 10 C s 80 -5.162652 3 C s
138 4.114749 5 C s 47 3.657015 2 C s
81 -3.135412 3 C px 198 2.856026 7 C py
Vector 123 Occ=0.000000D+00 E= 7.130250D-01
MO Center= -7.7D-01, -8.1D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.254826 3 C s 254 -17.973203 9 C s
284 10.210568 10 C px 6 8.772552 1 Cl s
139 7.622206 5 C px 138 7.294292 5 C s
255 7.172462 9 C px 51 -6.841824 2 C s
140 -6.705341 5 C py 167 -5.487927 6 C s
Vector 124 Occ=0.000000D+00 E= 7.215579D-01
MO Center= 9.6D-01, 8.7D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.788349 8 C s 283 -7.597211 10 C s
284 -7.206676 10 C px 196 -6.869983 7 C s
51 -5.306514 2 C s 255 -4.973216 9 C px
138 4.931417 5 C s 256 -3.801107 9 C py
80 -3.439265 3 C s 352 -2.831324 16 H s
Vector 125 Occ=0.000000D+00 E= 7.261801D-01
MO Center= 1.2D+00, 2.3D-01, 1.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.326687 2 C s 76 7.145795 3 C s
227 -7.021033 8 C py 254 -7.035760 9 C s
196 6.077976 7 C s 197 4.546211 7 C px
283 -4.273916 10 C s 81 4.108074 3 C px
255 -3.997140 9 C px 6 -3.614247 1 Cl s
Vector 126 Occ=0.000000D+00 E= 7.306039D-01
MO Center= 2.0D+00, 1.1D+00, -2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -13.783916 8 C s 51 13.398704 2 C s
192 -9.999474 7 C s 255 8.836768 9 C px
82 7.661338 3 C py 76 -7.446548 3 C s
81 7.340296 3 C px 283 6.528171 10 C s
227 6.292487 8 C py 140 -5.915614 5 C py
Vector 127 Occ=0.000000D+00 E= 7.504445D-01
MO Center= -3.9D-02, -6.1D-01, 6.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.623809 2 C s 80 -23.646553 3 C s
284 -17.505896 10 C px 254 16.197732 9 C s
76 -14.435217 3 C s 255 -14.501680 9 C px
168 13.946451 6 C px 227 -12.071603 8 C py
47 10.829430 2 C s 140 10.718216 5 C py
Vector 128 Occ=0.000000D+00 E= 7.580397D-01
MO Center= 7.4D-01, 4.4D-01, -3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -12.178688 7 C s 168 12.006599 6 C px
279 9.189589 10 C s 51 8.903705 2 C s
250 -8.683558 9 C s 197 8.356501 7 C px
80 7.387951 3 C s 169 7.177361 6 C py
225 -6.689887 8 C s 81 6.582099 3 C px
Vector 129 Occ=0.000000D+00 E= 7.646880D-01
MO Center= 1.2D+00, -8.5D-02, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.884530 2 C s 80 -12.917577 3 C s
227 -10.825029 8 C py 255 -8.561112 9 C px
138 -8.469702 5 C s 196 8.370558 7 C s
168 6.659019 6 C px 283 -6.498866 10 C s
197 6.438754 7 C px 82 6.388047 3 C py
Vector 130 Occ=0.000000D+00 E= 7.703939D-01
MO Center= 9.9D-01, 6.2D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.902196 8 C s 227 8.007141 8 C py
76 7.903006 3 C s 167 -7.745437 6 C s
250 7.668475 9 C s 196 -7.414632 7 C s
197 -7.131077 7 C px 168 -6.247429 6 C px
198 5.922088 7 C py 51 -5.718240 2 C s
Vector 131 Occ=0.000000D+00 E= 7.771311D-01
MO Center= 6.1D-01, 6.3D-02, 6.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.407470 3 C s 139 18.694163 5 C px
254 -18.333030 9 C s 196 -14.389971 7 C s
138 14.224297 5 C s 285 -13.912969 10 C py
167 -11.186211 6 C s 163 9.424219 6 C s
255 8.970726 9 C px 81 8.277989 3 C px
Vector 132 Occ=0.000000D+00 E= 7.911745D-01
MO Center= 2.2D+00, 3.5D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.455094 8 C s 196 -20.699490 7 C s
221 -19.441937 8 C s 283 -15.382420 10 C s
284 -14.873369 10 C px 226 -11.631684 8 C px
138 10.254209 5 C s 51 -9.800951 2 C s
250 9.449632 9 C s 192 9.345644 7 C s
Vector 133 Occ=0.000000D+00 E= 7.957430D-01
MO Center= 1.6D+00, 6.0D-02, -4.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 30.739410 8 C s 283 -19.910135 10 C s
254 -19.028258 9 C s 138 14.455664 5 C s
139 14.466450 5 C px 221 -12.809052 8 C s
80 12.461313 3 C s 196 -10.331883 7 C s
256 -9.561225 9 C py 250 9.310105 9 C s
Vector 134 Occ=0.000000D+00 E= 8.045947D-01
MO Center= 9.3D-01, 1.5D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 30.623945 7 C s 139 -16.413105 5 C px
138 -16.015210 5 C s 80 -13.790113 3 C s
225 -12.857284 8 C s 168 -10.785099 6 C px
192 -9.693115 7 C s 283 8.909162 10 C s
81 -6.310736 3 C px 51 -6.021848 2 C s
Vector 135 Occ=0.000000D+00 E= 8.092643D-01
MO Center= -3.3D-01, -4.6D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.302645 2 C s 139 14.123257 5 C px
167 -13.094912 6 C s 82 10.125039 3 C py
81 9.516954 3 C px 22 -7.545099 1 Cl s
54 -6.943595 2 C pz 80 -6.862137 3 C s
83 -5.490536 3 C pz 227 5.509502 8 C py
Vector 136 Occ=0.000000D+00 E= 8.122504D-01
MO Center= 1.7D+00, 2.7D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.928416 7 C s 51 21.236185 2 C s
254 -15.088432 9 C s 138 -12.221385 5 C s
163 9.469753 6 C s 285 9.446912 10 C py
226 9.067926 8 C px 227 -8.859306 8 C py
140 -8.388328 5 C py 255 -7.571406 9 C px
Vector 137 Occ=0.000000D+00 E= 8.233490D-01
MO Center= 1.3D+00, 6.8D-01, -3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 22.189737 9 C s 225 -18.849286 8 C s
196 -17.688313 7 C s 168 13.586378 6 C px
139 -12.921197 5 C px 140 11.897581 5 C py
283 10.940690 10 C s 256 10.186909 9 C py
250 -10.025234 9 C s 192 9.547151 7 C s
Vector 138 Occ=0.000000D+00 E= 8.271124D-01
MO Center= 1.4D+00, 9.2D-01, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.906357 9 C s 139 -10.684994 5 C px
225 -10.604506 8 C s 51 -9.775831 2 C s
283 8.627335 10 C s 80 -7.054060 3 C s
163 -6.005965 6 C s 226 5.444779 8 C px
138 -5.343481 5 C s 169 -5.358713 6 C py
Vector 139 Occ=0.000000D+00 E= 8.329565D-01
MO Center= 7.4D-01, 1.3D+00, 9.1D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 29.973513 9 C s 80 -22.104365 3 C s
225 -19.901363 8 C s 139 -18.633026 5 C px
168 17.719522 6 C px 140 14.971730 5 C py
167 13.643946 6 C s 284 -11.006211 10 C px
138 -10.879426 5 C s 283 10.342372 10 C s
Vector 140 Occ=0.000000D+00 E= 8.373856D-01
MO Center= 9.1D-01, 1.5D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.770204 5 C s 192 6.603947 7 C s
196 -5.776404 7 C s 225 5.462300 8 C s
250 -5.274279 9 C s 226 -3.600460 8 C px
254 3.504790 9 C s 227 3.372959 8 C py
169 3.286318 6 C py 167 -3.037213 6 C s
Vector 141 Occ=0.000000D+00 E= 8.520251D-01
MO Center= 5.6D-01, 1.9D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.814949 2 C s 76 11.692268 3 C s
256 10.610839 9 C py 134 -10.358843 5 C s
254 9.677948 9 C s 225 -9.566207 8 C s
250 -8.205847 9 C s 283 7.986633 10 C s
279 7.015543 10 C s 138 -6.268019 5 C s
Vector 142 Occ=0.000000D+00 E= 8.582431D-01
MO Center= 9.8D-01, 2.5D-01, 9.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.793725 9 C s 51 8.255557 2 C s
225 7.593151 8 C s 167 -7.028290 6 C s
168 -6.312429 6 C px 196 5.630272 7 C s
134 5.504880 5 C s 47 -5.082369 2 C s
139 4.897776 5 C px 221 -4.882869 8 C s
Vector 143 Occ=0.000000D+00 E= 8.710752D-01
MO Center= 1.0D+00, 3.7D-01, -1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -7.457091 5 C s 254 -7.416689 9 C s
80 7.144120 3 C s 163 -5.680727 6 C s
250 4.282269 9 C s 225 -4.239388 8 C s
284 4.087440 10 C px 192 3.965302 7 C s
196 3.222213 7 C s 281 3.222098 10 C py
Vector 144 Occ=0.000000D+00 E= 8.792193D-01
MO Center= 5.9D-01, 5.1D-02, -2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.081925 7 C s 254 -8.119071 9 C s
163 -7.615360 6 C s 279 7.288842 10 C s
51 -6.033375 2 C s 221 -4.733360 8 C s
76 4.351283 3 C s 82 -4.045108 3 C py
80 3.903239 3 C s 284 3.756100 10 C px
Vector 145 Occ=0.000000D+00 E= 8.879949D-01
MO Center= 4.5D-01, 4.9D-01, 8.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.249420 3 C s 196 -7.769463 7 C s
279 6.992284 10 C s 138 6.620874 5 C s
168 6.334117 6 C px 163 -5.388200 6 C s
197 5.131427 7 C px 140 4.432117 5 C py
77 -4.153531 3 C px 225 -4.150039 8 C s
Vector 146 Occ=0.000000D+00 E= 9.125561D-01
MO Center= 7.7D-01, 3.0D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -5.951273 10 C s 192 5.418146 7 C s
163 -4.852402 6 C s 221 -4.559791 8 C s
250 4.471349 9 C s 134 4.346889 5 C s
196 4.059649 7 C s 254 -4.051555 9 C s
47 3.481792 2 C s 168 -3.300380 6 C px
Vector 147 Occ=0.000000D+00 E= 9.242545D-01
MO Center= 1.4D+00, 3.5D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.735604 6 C s 192 -15.073310 7 C s
279 13.970763 10 C s 250 -13.390004 9 C s
134 -13.259959 5 C s 221 12.252388 8 C s
227 7.721458 8 C py 254 7.102667 9 C s
135 -6.365862 5 C px 255 6.361913 9 C px
Vector 148 Occ=0.000000D+00 E= 9.408968D-01
MO Center= 3.3D-01, 6.1D-02, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.155948 3 C s 192 13.041210 7 C s
163 -11.578961 6 C s 139 9.528902 5 C px
138 6.973290 5 C s 254 -6.669981 9 C s
255 6.525439 9 C px 196 -6.244489 7 C s
285 -6.189399 10 C py 284 5.709606 10 C px
Vector 149 Occ=0.000000D+00 E= 9.599447D-01
MO Center= 1.2D+00, 1.5D-01, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.277640 3 C s 196 -10.574885 7 C s
139 9.688526 5 C px 192 7.253931 7 C s
47 -6.797449 2 C s 284 6.581339 10 C px
255 6.364376 9 C px 227 6.107280 8 C py
138 5.813889 5 C s 51 5.681028 2 C s
Vector 150 Occ=0.000000D+00 E= 9.671779D-01
MO Center= 4.7D-02, 1.1D-01, 9.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.410014 3 C s 225 -7.716116 8 C s
47 -7.126041 2 C s 163 6.705611 6 C s
77 -6.371308 3 C px 135 -6.280171 5 C px
165 -4.528280 6 C py 254 -4.508171 9 C s
109 -4.299866 4 O s 221 4.097348 8 C s
Vector 151 Occ=0.000000D+00 E= 9.728521D-01
MO Center= 1.1D+00, 5.0D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 15.134481 6 C px 227 -14.656055 8 C py
51 14.003095 2 C s 197 13.241206 7 C px
283 -10.063111 10 C s 167 9.939369 6 C s
255 -9.022693 9 C px 47 -8.828270 2 C s
223 7.860801 8 C py 254 -7.410820 9 C s
Vector 152 Occ=0.000000D+00 E= 9.880510D-01
MO Center= 6.8D-01, -2.5D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.735372 10 C s 225 4.309336 8 C s
192 -4.287122 7 C s 283 -4.289271 10 C s
250 -3.938920 9 C s 222 -3.223697 8 C px
6 -2.963674 1 Cl s 82 2.812403 3 C py
47 2.703125 2 C s 81 2.698684 3 C px
Vector 153 Occ=0.000000D+00 E= 1.013030D+00
MO Center= 4.6D-01, 7.6D-02, -5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.284530 5 C py 225 -7.201903 8 C s
279 6.811894 10 C s 284 6.262903 10 C px
283 5.394178 10 C s 80 5.349449 3 C s
280 -5.140506 10 C px 255 4.738636 9 C px
164 4.357799 6 C px 134 -4.266537 5 C s
Vector 154 Occ=0.000000D+00 E= 1.020869D+00
MO Center= 5.9D-01, 2.1D-01, 7.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.211218 5 C py 163 -8.606088 6 C s
47 -8.331386 2 C s 168 -8.161248 6 C px
167 -7.474052 6 C s 280 -7.185974 10 C px
284 6.913451 10 C px 227 6.658736 8 C py
134 6.319334 5 C s 197 -6.215020 7 C px
Vector 155 Occ=0.000000D+00 E= 1.033958D+00
MO Center= 7.5D-01, 3.9D-01, -5.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.782573 2 C s 192 -8.694491 7 C s
279 6.170154 10 C s 250 -5.471129 9 C s
51 -5.055689 2 C s 221 4.777941 8 C s
167 4.675443 6 C s 284 -4.666591 10 C px
225 4.608647 8 C s 76 -4.531978 3 C s
Vector 156 Occ=0.000000D+00 E= 1.074644D+00
MO Center= 4.8D-01, 8.9D-03, -5.6D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.437087 5 C s 76 -8.918967 3 C s
51 -6.208138 2 C s 225 4.970613 8 C s
77 -4.059708 3 C px 196 -3.853973 7 C s
138 3.409547 5 C s 136 -3.162922 5 C py
284 -3.055882 10 C px 281 -2.889957 10 C py
Vector 157 Occ=0.000000D+00 E= 1.089715D+00
MO Center= 2.6D-01, 1.5D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.363080 5 C s 136 -7.799341 5 C py
78 6.970402 3 C py 109 -5.943201 4 O s
168 -5.609134 6 C px 254 4.827624 9 C s
163 4.792310 6 C s 279 -4.796287 10 C s
139 -4.513866 5 C px 197 -4.486510 7 C px
Vector 158 Occ=0.000000D+00 E= 1.139760D+00
MO Center= 7.7D-01, 1.8D-01, 7.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.788929 7 C s 134 16.319120 5 C s
221 -16.172149 8 C s 163 -15.047032 6 C s
250 13.766506 9 C s 279 -9.028238 10 C s
47 -8.043999 2 C s 252 7.948409 9 C py
222 7.512394 8 C px 80 -5.470994 3 C s
Vector 159 Occ=0.000000D+00 E= 1.153257D+00
MO Center= 9.6D-01, -3.4D-02, 5.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -21.759461 10 C s 250 19.826503 9 C s
221 -16.677624 8 C s 192 11.826107 7 C s
135 10.209448 5 C px 252 9.141378 9 C py
281 -9.121370 10 C py 134 8.458744 5 C s
222 7.070037 8 C px 77 6.123168 3 C px
Vector 160 Occ=0.000000D+00 E= 1.159765D+00
MO Center= 7.0D-01, 2.2D-02, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.072087 9 C s 279 -7.854910 10 C s
47 -5.800277 2 C s 221 -5.699816 8 C s
80 -4.653921 3 C s 134 4.493593 5 C s
254 4.255342 9 C s 6 4.097022 1 Cl s
252 3.281418 9 C py 281 -3.255938 10 C py
Vector 161 Occ=0.000000D+00 E= 1.166675D+00
MO Center= 2.3D-01, 2.8D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.253498 10 C s 254 10.774236 9 C s
136 8.480381 5 C py 80 -8.400801 3 C s
139 -7.946375 5 C px 250 -7.536269 9 C s
221 6.147307 8 C s 281 5.929994 10 C py
138 -5.900082 5 C s 78 -5.845972 3 C py
Vector 162 Occ=0.000000D+00 E= 1.181321D+00
MO Center= 1.7D-01, 1.0D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.664977 3 C s 163 -9.271749 6 C s
136 7.906538 5 C py 135 7.754805 5 C px
80 -6.038429 3 C s 279 5.693701 10 C s
134 -5.075050 5 C s 196 4.978912 7 C s
168 -4.229815 6 C px 280 -3.946437 10 C px
Vector 163 Occ=0.000000D+00 E= 1.198583D+00
MO Center= 2.1D-01, 5.3D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.304817 10 C s 254 9.218386 9 C s
138 -8.318847 5 C s 139 -8.089990 5 C px
134 -7.754679 5 C s 192 -7.753723 7 C s
80 -7.696755 3 C s 283 7.221046 10 C s
164 7.159273 6 C px 136 6.605443 5 C py
Vector 164 Occ=0.000000D+00 E= 1.205019D+00
MO Center= 9.2D-01, -2.2D-01, -1.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.870570 9 C s 139 -7.356924 5 C px
76 -7.286067 3 C s 135 -7.273722 5 C px
80 -7.101911 3 C s 250 -6.144507 9 C s
279 5.733233 10 C s 163 5.428109 6 C s
167 4.434516 6 C s 280 4.455606 10 C px
Vector 165 Occ=0.000000D+00 E= 1.223297D+00
MO Center= 2.4D-01, 3.7D-01, 7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.152178 9 C s 80 -4.540685 3 C s
76 4.124281 3 C s 192 4.031325 7 C s
225 3.429497 8 C s 109 -3.147348 4 O s
196 2.784659 7 C s 284 -2.706535 10 C px
77 -2.374134 3 C px 139 -2.237002 5 C px
Vector 166 Occ=0.000000D+00 E= 1.238885D+00
MO Center= -1.1D-02, 5.9D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.151704 5 C s 163 -13.998084 6 C s
192 13.365861 7 C s 279 -11.996348 10 C s
250 10.103973 9 C s 135 9.007795 5 C px
281 -8.225383 10 C py 221 -8.147600 8 C s
252 5.973124 9 C py 164 -5.854763 6 C px
Vector 167 Occ=0.000000D+00 E= 1.243057D+00
MO Center= 1.5D+00, 8.7D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.463083 9 C s 225 2.012046 8 C s
279 -1.962835 10 C s 168 -1.916901 6 C px
167 -1.894049 6 C s 140 -1.818214 5 C py
76 -1.801926 3 C s 196 1.721058 7 C s
221 -1.673408 8 C s 195 -1.479735 7 C pz
Vector 168 Occ=0.000000D+00 E= 1.251375D+00
MO Center= 3.9D-01, 1.7D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.308021 5 C s 163 -11.190329 6 C s
167 -9.046772 6 C s 47 8.530295 2 C s
168 -7.893359 6 C px 80 7.806294 3 C s
227 7.031762 8 C py 221 -6.633928 8 C s
139 6.378158 5 C px 76 -6.165273 3 C s
Vector 169 Occ=0.000000D+00 E= 1.261519D+00
MO Center= -7.2D-01, 4.5D-01, 6.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.557375 5 C px 284 4.814469 10 C px
167 -4.495932 6 C s 285 -4.353209 10 C py
81 4.241782 3 C px 76 4.161383 3 C s
225 -4.082420 8 C s 80 3.981026 3 C s
255 3.824534 9 C px 51 3.655795 2 C s
Vector 170 Occ=0.000000D+00 E= 1.270974D+00
MO Center= 6.3D-01, 3.2D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.377086 10 C s 135 -11.581982 5 C px
221 9.979132 8 C s 250 -8.900241 9 C s
134 -8.437306 5 C s 51 -7.841832 2 C s
76 -7.817613 3 C s 281 7.782116 10 C py
163 6.026197 6 C s 139 -5.740352 5 C px
Vector 171 Occ=0.000000D+00 E= 1.290739D+00
MO Center= -3.0D-01, 1.5D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.881022 10 C s 250 -12.002694 9 C s
134 -11.076479 5 C s 47 -6.303416 2 C s
192 -6.090655 7 C s 167 -5.758174 6 C s
281 5.631017 10 C py 284 5.641460 10 C px
196 5.563128 7 C s 221 5.588934 8 C s
Vector 172 Occ=0.000000D+00 E= 1.299682D+00
MO Center= -8.0D-01, 1.8D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.054194 5 C s 279 -8.025067 10 C s
105 5.473881 4 O s 163 -5.499296 6 C s
221 -5.311231 8 C s 47 -5.211523 2 C s
135 5.115423 5 C px 196 -5.055127 7 C s
80 -5.006776 3 C s 254 4.936241 9 C s
Vector 173 Occ=0.000000D+00 E= 1.311317D+00
MO Center= -3.8D-01, 7.1D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.539753 2 C s 81 7.658368 3 C px
167 -7.576253 6 C s 82 5.959417 3 C py
139 5.944793 5 C px 284 5.542357 10 C px
76 5.502123 3 C s 83 -5.345760 3 C pz
254 -4.467891 9 C s 225 -4.311177 8 C s
Vector 174 Occ=0.000000D+00 E= 1.323049D+00
MO Center= 7.8D-01, 3.6D-01, 7.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.666570 3 C s 279 10.359099 10 C s
250 -9.205289 9 C s 47 -8.350814 2 C s
51 -8.278573 2 C s 168 -7.713806 6 C px
225 7.465291 8 C s 197 -5.961216 7 C px
136 5.703631 5 C py 227 5.392482 8 C py
Vector 175 Occ=0.000000D+00 E= 1.336203D+00
MO Center= 1.3D+00, 1.0D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.616581 10 C s 284 -5.423836 10 C px
80 -5.022503 3 C s 167 4.856438 6 C s
196 -4.842940 7 C s 283 -4.821777 10 C s
192 -4.742440 7 C s 140 4.500427 5 C py
168 4.493166 6 C px 255 -4.123670 9 C px
Vector 176 Occ=0.000000D+00 E= 1.353007D+00
MO Center= 1.2D+00, 1.2D+00, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.491941 7 C s 279 -8.756579 10 C s
134 -8.242420 5 C s 164 -7.750058 6 C px
76 7.278311 3 C s 80 6.693636 3 C s
196 -6.669532 7 C s 135 6.416517 5 C px
163 -5.702500 6 C s 139 5.634174 5 C px
Vector 177 Occ=0.000000D+00 E= 1.360686D+00
MO Center= 4.9D-01, 4.8D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.377884 5 C s 254 6.822049 9 C s
250 -6.338745 9 C s 80 -5.906755 3 C s
139 -4.977512 5 C px 47 4.307184 2 C s
105 -4.304029 4 O s 163 4.206779 6 C s
77 -3.067206 3 C px 223 -2.862220 8 C py
Vector 178 Occ=0.000000D+00 E= 1.372632D+00
MO Center= 9.5D-01, 4.8D-01, -6.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -9.933681 8 C py 192 -9.519639 7 C s
167 9.170767 6 C s 255 -7.421474 9 C px
223 7.218512 8 C py 168 6.642644 6 C px
197 6.625788 7 C px 251 6.512839 9 C px
283 -6.156162 10 C s 279 5.506624 10 C s
Vector 179 Occ=0.000000D+00 E= 1.386082D+00
MO Center= 2.8D-01, 5.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.495962 3 C s 51 -12.182201 2 C s
225 11.991753 8 C s 135 11.122158 5 C px
168 -10.515927 6 C px 134 -8.609382 5 C s
163 -8.345547 6 C s 77 8.112939 3 C px
221 6.231303 8 C s 165 6.145979 6 C py
Vector 180 Occ=0.000000D+00 E= 1.393619D+00
MO Center= -5.8D-01, 1.6D-01, 4.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.703882 2 C s 163 5.672567 6 C s
134 5.433487 5 C s 82 5.340592 3 C py
135 -5.357686 5 C px 80 -4.725196 3 C s
78 4.665642 3 C py 280 4.446935 10 C px
250 -4.313962 9 C s 138 -4.185985 5 C s
Vector 181 Occ=0.000000D+00 E= 1.400670D+00
MO Center= -4.8D-01, 4.9D-01, 4.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.660355 7 C s 167 6.315142 6 C s
47 6.061585 2 C s 136 -6.075819 5 C py
254 5.854794 9 C s 168 5.610247 6 C px
163 5.105057 6 C s 140 4.983080 5 C py
81 -4.686015 3 C px 78 4.499415 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420217D+00
MO Center= 5.9D-01, 8.6D-02, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.032287 7 C s 225 -5.477207 8 C s
47 -4.030942 2 C s 251 -3.887066 9 C px
134 3.348151 5 C s 283 3.236258 10 C s
280 -2.790937 10 C px 138 -2.739390 5 C s
223 -2.728138 8 C py 254 2.740323 9 C s
Vector 183 Occ=0.000000D+00 E= 1.446459D+00
MO Center= 1.1D+00, 2.1D-01, -6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.263409 3 C s 250 -6.593164 9 C s
163 -6.226684 6 C s 134 5.964159 5 C s
225 5.478671 8 C s 51 -4.934869 2 C s
105 -3.302499 4 O s 159 2.998318 6 C s
22 2.728038 1 Cl s 221 2.729334 8 C s
Vector 184 Occ=0.000000D+00 E= 1.450571D+00
MO Center= 4.4D-01, -1.4D-02, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.907893 5 C s 279 -9.595292 10 C s
250 8.788792 9 C s 280 -6.856872 10 C px
163 -6.652723 6 C s 105 -6.584199 4 O s
80 -5.838094 3 C s 251 -5.772524 9 C px
225 -4.763569 8 C s 254 4.529907 9 C s
Vector 185 Occ=0.000000D+00 E= 1.464500D+00
MO Center= 5.4D-01, 1.3D-01, -4.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.991019 10 C s 225 9.122382 8 C s
283 -9.033192 10 C s 250 -7.757521 9 C s
134 -7.229853 5 C s 280 6.603172 10 C px
251 6.273382 9 C px 105 6.217794 4 O s
255 -6.084086 9 C px 256 -5.828887 9 C py
Vector 186 Occ=0.000000D+00 E= 1.473585D+00
MO Center= 6.4D-01, 6.8D-02, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.597407 10 C s 254 -10.683501 9 C s
80 10.501774 3 C s 134 -9.613299 5 C s
163 -9.534855 6 C s 139 8.074416 5 C px
192 5.541127 7 C s 136 5.510793 5 C py
138 5.003204 5 C s 284 4.901468 10 C px
Vector 187 Occ=0.000000D+00 E= 1.485315D+00
MO Center= 1.1D+00, 3.1D-01, -1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.107715 8 C s 279 5.324003 10 C s
134 -5.117875 5 C s 283 -5.045216 10 C s
47 -4.640782 2 C s 284 -3.720571 10 C px
256 -3.627016 9 C py 255 -2.962434 9 C px
80 -2.742349 3 C s 192 -2.745470 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498641D+00
MO Center= 9.1D-01, 2.0D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.037337 7 C s 76 6.993347 3 C s
225 -6.042852 8 C s 254 -4.332427 9 C s
105 4.148940 4 O s 284 4.103193 10 C px
138 -3.298427 5 C s 77 3.209239 3 C px
223 3.043863 8 C py 251 2.790682 9 C px
Vector 189 Occ=0.000000D+00 E= 1.511370D+00
MO Center= 7.2D-01, -4.4D-02, -7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.041241 10 C s 134 -6.803733 5 C s
225 6.808788 8 C s 221 -5.909612 8 C s
283 -5.703524 10 C s 80 -5.576975 3 C s
105 -4.863724 4 O s 284 -4.272743 10 C px
47 4.176559 2 C s 275 -3.920860 10 C s
Vector 190 Occ=0.000000D+00 E= 1.515330D+00
MO Center= 1.0D+00, 2.0D-01, -5.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -8.295160 9 C s 192 8.123092 7 C s
76 7.837999 3 C s 134 -6.517481 5 C s
51 4.451959 2 C s 80 -3.477432 3 C s
285 3.200061 10 C py 164 -2.991932 6 C px
279 2.864172 10 C s 136 -2.830444 5 C py
Vector 191 Occ=0.000000D+00 E= 1.515820D+00
MO Center= 1.4D+00, 1.7D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 17.098686 9 C s 134 -14.037052 5 C s
80 12.033048 3 C s 254 -11.135625 9 C s
279 -10.857120 10 C s 139 9.001724 5 C px
280 -6.924523 10 C px 285 -6.168903 10 C py
138 6.010942 5 C s 251 -5.708496 9 C px
Vector 192 Occ=0.000000D+00 E= 1.523139D+00
MO Center= 1.5D+00, 3.5D-01, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 15.404371 9 C s 221 -12.557823 8 C s
252 8.607181 9 C py 223 7.642723 8 C py
192 -7.565421 7 C s 163 7.092427 6 C s
134 6.217873 5 C s 136 -6.139391 5 C py
80 -5.902674 3 C s 139 -5.893368 5 C px
Vector 193 Occ=0.000000D+00 E= 1.549533D+00
MO Center= 1.8D+00, 1.0D+00, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.678035 5 C s 225 -10.095946 8 C s
51 -7.199065 2 C s 192 -6.226152 7 C s
250 -5.025825 9 C s 167 4.810082 6 C s
139 -4.647880 5 C px 196 4.647859 7 C s
221 4.669765 8 C s 105 4.547078 4 O s
Vector 194 Occ=0.000000D+00 E= 1.553868D+00
MO Center= 2.1D+00, 8.6D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.033790 3 C s 255 7.344996 9 C px
139 6.751773 5 C px 134 6.705089 5 C s
163 -6.507110 6 C s 192 -6.060455 7 C s
227 5.188495 8 C py 138 4.281650 5 C s
254 -4.138845 9 C s 285 -3.984301 10 C py
Vector 195 Occ=0.000000D+00 E= 1.564219D+00
MO Center= 3.1D-01, 7.6D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.104455 5 C py 51 8.791818 2 C s
167 -7.869564 6 C s 164 7.708550 6 C px
163 -7.627864 6 C s 165 6.550608 6 C py
192 -6.423719 7 C s 105 5.638915 4 O s
77 5.413763 3 C px 193 5.418368 7 C px
Vector 196 Occ=0.000000D+00 E= 1.572295D+00
MO Center= 1.3D+00, 3.1D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.836733 8 C s 279 5.368377 10 C s
136 5.042108 5 C py 250 -4.724774 9 C s
192 -4.380686 7 C s 252 -3.886354 9 C py
164 3.213104 6 C px 281 3.204454 10 C py
223 -2.879739 8 C py 227 2.685070 8 C py
Vector 197 Occ=0.000000D+00 E= 1.583642D+00
MO Center= 1.1D+00, 9.6D-02, -6.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.016927 8 C s 80 -8.578706 3 C s
196 7.701654 7 C s 138 -6.394489 5 C s
169 -5.861728 6 C py 254 5.376898 9 C s
192 -5.128672 7 C s 285 5.010428 10 C py
139 -4.542722 5 C px 197 -4.265098 7 C px
Vector 198 Occ=0.000000D+00 E= 1.597326D+00
MO Center= 2.1D-01, -1.6D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.675712 2 C s 254 -7.314257 9 C s
283 -7.329091 10 C s 225 6.428164 8 C s
136 -6.231300 5 C py 221 -5.523366 8 C s
280 5.323047 10 C px 227 -5.282302 8 C py
250 -5.198399 9 C s 196 4.970615 7 C s
Vector 199 Occ=0.000000D+00 E= 1.624556D+00
MO Center= 1.9D-01, 3.0D-01, 3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.497790 10 C s 136 13.425015 5 C py
281 8.633140 10 C py 134 -6.357481 5 C s
163 -5.460517 6 C s 196 5.081854 7 C s
168 -5.021206 6 C px 250 -4.875675 9 C s
51 4.806165 2 C s 165 4.646964 6 C py
Vector 200 Occ=0.000000D+00 E= 1.639509D+00
MO Center= 1.5D+00, 8.4D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.746631 7 C s 134 13.913505 5 C s
163 -13.761416 6 C s 221 -11.490752 8 C s
250 10.773743 9 C s 279 -10.705158 10 C s
254 -7.207622 9 C s 47 -6.548066 2 C s
196 5.963202 7 C s 168 -5.784611 6 C px
Vector 201 Occ=0.000000D+00 E= 1.654564D+00
MO Center= -4.4D-02, -8.5D-02, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.896015 2 C s 225 8.142496 8 C s
163 -6.228281 6 C s 136 5.207486 5 C py
168 -5.134706 6 C px 165 4.497166 6 C py
135 4.131339 5 C px 43 -4.109953 2 C s
51 -3.803109 2 C s 279 3.736768 10 C s
Vector 202 Occ=0.000000D+00 E= 1.671472D+00
MO Center= -4.3D-01, -2.7D-01, 8.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.483492 2 C s 80 -17.380301 3 C s
279 -14.202652 10 C s 134 13.746079 5 C s
254 11.927148 9 C s 76 -9.266776 3 C s
284 -8.897329 10 C px 168 7.951825 6 C px
255 -7.766518 9 C px 47 7.377510 2 C s
Vector 203 Occ=0.000000D+00 E= 1.684597D+00
MO Center= 8.1D-01, 2.8D-01, -5.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.087193 8 C s 221 -8.165361 8 C s
196 -7.639760 7 C s 47 6.451562 2 C s
134 -5.697182 5 C s 283 -5.108710 10 C s
51 5.065162 2 C s 192 4.180560 7 C s
250 4.181866 9 C s 226 -4.122965 8 C px
Vector 204 Occ=0.000000D+00 E= 1.694934D+00
MO Center= 2.5D+00, 3.4D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 27.276066 8 C s 196 -17.308128 7 C s
221 -16.468943 8 C s 138 14.247660 5 C s
283 -14.132008 10 C s 250 12.976970 9 C s
192 12.377693 7 C s 226 -9.589985 8 C px
139 9.338413 5 C px 256 -7.557121 9 C py
Vector 205 Occ=0.000000D+00 E= 1.706294D+00
MO Center= 1.2D+00, 1.2D+00, -3.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 21.091066 6 C s 254 -20.443847 9 C s
51 18.682379 2 C s 192 -16.446891 7 C s
196 15.363495 7 C s 139 13.313378 5 C px
140 -10.772410 5 C py 221 9.439711 8 C s
167 -8.557544 6 C s 134 -8.114680 5 C s
Vector 206 Occ=0.000000D+00 E= 1.711528D+00
MO Center= 7.2D-01, -6.0D-01, -1.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 20.780047 10 C s 196 -16.231357 7 C s
250 -15.489022 9 C s 134 -12.442681 5 C s
51 12.332625 2 C s 163 9.147029 6 C s
221 7.988047 8 C s 254 7.270799 9 C s
140 6.711437 5 C py 76 6.415970 3 C s
Vector 207 Occ=0.000000D+00 E= 1.736412D+00
MO Center= -8.0D-02, 8.6D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.850689 7 C s 138 -8.824930 5 C s
134 -7.463026 5 C s 76 6.978841 3 C s
47 -6.916752 2 C s 80 -6.872630 3 C s
163 6.568133 6 C s 225 -6.546932 8 C s
139 -6.080007 5 C px 192 -4.281311 7 C s
Vector 208 Occ=0.000000D+00 E= 1.775785D+00
MO Center= 8.2D-01, 5.3D-01, 2.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -5.320296 5 C s 76 4.931634 3 C s
80 4.876405 3 C s 254 -4.337445 9 C s
51 -3.625408 2 C s 47 3.174061 2 C s
225 3.109774 8 C s 168 -2.865091 6 C px
138 2.482243 5 C s 135 2.249284 5 C px
Vector 209 Occ=0.000000D+00 E= 1.810457D+00
MO Center= -7.9D-01, 3.1D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 13.565634 2 C s 51 -8.298503 2 C s
168 -6.895785 6 C px 80 6.298681 3 C s
135 5.871447 5 C px 77 5.818621 3 C px
254 -5.085755 9 C s 134 -4.993722 5 C s
225 4.728553 8 C s 255 4.511523 9 C px
Vector 210 Occ=0.000000D+00 E= 1.854833D+00
MO Center= 2.0D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.446324 6 C px 227 -7.785699 8 C py
167 7.284063 6 C s 134 -6.888949 5 C s
197 6.720214 7 C px 51 5.802054 2 C s
255 -5.554740 9 C px 165 -5.151053 6 C py
221 5.020681 8 C s 136 -4.772040 5 C py
Vector 211 Occ=0.000000D+00 E= 1.878119D+00
MO Center= 1.6D+00, 5.0D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.135737 5 C s 250 7.141849 9 C s
163 -6.700083 6 C s 279 -6.503163 10 C s
281 -4.824174 10 C py 168 3.427489 6 C px
330 3.359107 14 H s 193 -3.187044 7 C px
227 -3.146990 8 C py 51 3.039915 2 C s
Vector 212 Occ=0.000000D+00 E= 1.897348D+00
MO Center= 5.7D-01, -2.7D-02, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.329206 1 Cl s 227 6.536609 8 C py
255 5.287936 9 C px 197 -5.104448 7 C px
283 4.698366 10 C s 167 -4.604903 6 C s
168 -4.254088 6 C px 284 3.909229 10 C px
47 -3.334745 2 C s 169 -3.334149 6 C py
Vector 213 Occ=0.000000D+00 E= 1.914924D+00
MO Center= -1.4D+00, -5.0D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 12.045973 1 Cl s 225 -5.240532 8 C s
22 -4.589302 1 Cl s 37 -3.897468 1 Cl dzz
47 -3.820673 2 C s 32 -3.726028 1 Cl dxx
35 -3.740991 1 Cl dyy 283 2.995448 10 C s
135 -2.808213 5 C px 139 -2.712764 5 C px
Vector 214 Occ=0.000000D+00 E= 1.950161D+00
MO Center= 7.2D-01, 6.4D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.844329 6 C s 227 -3.855404 8 C py
197 3.762220 7 C px 340 3.496355 15 H s
283 -3.299930 10 C s 320 -3.277988 13 H s
169 3.222546 6 C py 164 -3.155668 6 C px
279 -3.113895 10 C s 265 3.045268 9 C dxy
Vector 215 Occ=0.000000D+00 E= 1.973945D+00
MO Center= -8.0D-01, 1.0D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.297065 1 Cl s 279 6.676755 10 C s
250 -4.047041 9 C s 136 3.849445 5 C py
51 -2.953638 2 C s 281 2.814949 10 C py
35 -2.245434 1 Cl dyy 32 -2.181058 1 Cl dxx
37 -2.098422 1 Cl dzz 135 -2.087025 5 C px
Vector 216 Occ=0.000000D+00 E= 2.043655D+00
MO Center= -8.2D-01, 7.2D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.646855 2 C s 6 6.456865 1 Cl s
43 4.222805 2 C s 90 -3.476935 3 C dxx
105 3.368452 4 O s 279 -2.897460 10 C s
22 -2.753711 1 Cl s 66 2.553118 2 C dzz
61 2.479974 2 C dxx 72 -2.397503 3 C s
Vector 217 Occ=0.000000D+00 E= 2.129858D+00
MO Center= 2.5D+00, -8.9D-02, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.899108 8 C py 225 -4.566636 8 C s
136 -3.932639 5 C py 135 -3.809842 5 C px
251 3.757765 9 C px 252 3.634523 9 C py
165 -3.117076 6 C py 280 2.896531 10 C px
163 2.851585 6 C s 236 2.835698 8 C dxy
Vector 218 Occ=0.000000D+00 E= 2.159458D+00
MO Center= 1.5D+00, -7.7D-02, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.052272 9 C s 279 -4.118088 10 C s
265 4.034095 9 C dxy 51 3.689241 2 C s
294 3.515575 10 C dxy 236 2.975233 8 C dxy
280 -2.817728 10 C px 196 -2.555341 7 C s
254 2.335423 9 C s 135 2.071759 5 C px
Vector 219 Occ=0.000000D+00 E= 2.188332D+00
MO Center= 7.0D-01, 1.1D+00, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.744139 7 C s 134 -3.118898 5 C s
225 -3.067681 8 C s 151 -2.839887 5 C dyy
207 -2.788574 7 C dxy 51 2.607189 2 C s
293 2.219291 10 C dxx 163 -2.172217 6 C s
80 2.155487 3 C s 164 -2.145605 6 C px
Vector 220 Occ=0.000000D+00 E= 2.214742D+00
MO Center= 8.9D-01, 8.1D-01, -6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.141411 8 C dyy 265 -5.119774 9 C dxy
279 4.733431 10 C s 47 -4.302940 2 C s
294 -4.229108 10 C dxy 207 4.092045 7 C dxy
178 3.751686 6 C dxy 136 3.634308 5 C py
250 -3.297137 9 C s 206 -3.167260 7 C dxx
Vector 221 Occ=0.000000D+00 E= 2.242238D+00
MO Center= 4.7D-01, 7.7D-01, 2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.103365 3 C s 275 -5.829241 10 C s
151 5.178437 5 C dyy 134 -4.936516 5 C s
177 -4.725944 6 C dxx 130 4.695226 5 C s
296 -4.143287 10 C dyy 149 -3.513251 5 C dxy
188 3.481828 7 C s 148 3.310312 5 C dxx
Vector 222 Occ=0.000000D+00 E= 2.293384D+00
MO Center= -2.6D-01, 4.6D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.483943 16 H s 149 4.458754 5 C dxy
91 4.110350 3 C dxy 246 3.806796 9 C s
296 -3.633301 10 C dyy 293 -3.551660 10 C dxx
196 3.516386 7 C s 267 3.453870 9 C dyy
76 3.338231 3 C s 148 3.337702 5 C dxx
Vector 223 Occ=0.000000D+00 E= 2.399012D+00
MO Center= 2.0D-01, -7.3D-02, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.702523 10 C dxy 350 -6.604376 16 H s
178 -4.868602 6 C dxy 148 -4.815993 5 C dxx
296 4.737644 10 C dyy 254 -4.373138 9 C s
265 4.174089 9 C dxy 151 4.014873 5 C dyy
320 -4.008943 13 H s 284 3.879802 10 C px
Vector 224 Occ=0.000000D+00 E= 2.422929D+00
MO Center= -1.9D+00, -1.5D+00, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.524704 2 C s 250 -2.356831 9 C s
196 -2.307140 7 C s 148 -1.960953 5 C dxx
168 1.852292 6 C px 80 -1.828512 3 C s
320 -1.781498 13 H s 77 1.747350 3 C px
178 -1.634670 6 C dxy 17 -1.595248 1 Cl py
Vector 225 Occ=0.000000D+00 E= 2.458354D+00
MO Center= -1.9D+00, -1.5D+00, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.913617 10 C dxy 47 3.344904 2 C s
265 3.228105 9 C dxy 196 3.127060 7 C s
350 -2.976289 16 H s 340 2.293136 15 H s
140 -2.266988 5 C py 151 2.045476 5 C dyy
296 1.987135 10 C dyy 279 -1.887529 10 C s
Vector 226 Occ=0.000000D+00 E= 2.477581D+00
MO Center= 1.3D+00, 3.2D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.170600 15 H s 265 9.109185 9 C dxy
267 -8.005082 9 C dyy 350 -7.484279 16 H s
250 7.308393 9 C s 294 7.164586 10 C dxy
235 6.835683 8 C dxx 330 -6.740991 14 H s
246 -6.264817 9 C s 296 5.882401 10 C dyy
Vector 227 Occ=0.000000D+00 E= 2.517518D+00
MO Center= -2.2D+00, -1.6D+00, -6.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.162067 2 C s 76 -5.643598 3 C s
134 3.601701 5 C s 225 -3.583919 8 C s
47 2.841229 2 C s 81 2.572107 3 C px
168 2.219526 6 C px 82 2.194995 3 C py
196 -1.755226 7 C s 54 -1.571756 2 C pz
Vector 228 Occ=0.000000D+00 E= 2.555699D+00
MO Center= -2.1D+00, -1.7D+00, -6.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.583050 3 C s 284 5.858967 10 C px
254 -4.778793 9 C s 168 -3.967963 6 C px
283 3.972106 10 C s 196 3.746986 7 C s
255 3.658379 9 C px 225 -3.414654 8 C s
285 -3.348802 10 C py 47 -3.242405 2 C s
Vector 229 Occ=0.000000D+00 E= 2.566538D+00
MO Center= -2.0D+00, -1.6D+00, 1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.129583 6 C px 50 1.616147 2 C pz
265 -1.581299 9 C dxy 51 1.536154 2 C s
151 -1.489801 5 C dyy 294 -1.414899 10 C dxy
227 -1.400192 8 C py 197 1.316953 7 C px
250 1.323331 9 C s 130 -1.272880 5 C s
Vector 230 Occ=0.000000D+00 E= 2.630780D+00
MO Center= -1.3D+00, 1.8D-02, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.056759 2 C s 250 -4.501087 9 C s
149 -4.294574 5 C dxy 279 3.890495 10 C s
81 3.472817 3 C px 91 -3.473361 3 C dxy
296 -3.329598 10 C dyy 350 3.132927 16 H s
275 -2.979424 10 C s 340 -2.990490 15 H s
Vector 231 Occ=0.000000D+00 E= 2.646400D+00
MO Center= -2.0D+00, -1.4D+00, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.966193 3 C s 51 -5.706820 2 C s
254 -4.047496 9 C s 284 3.858118 10 C px
105 3.457339 4 O s 255 3.472547 9 C px
134 -3.019026 5 C s 285 -2.902360 10 C py
283 2.734246 10 C s 227 2.548186 8 C py
Vector 232 Occ=0.000000D+00 E= 2.671721D+00
MO Center= -1.6D+00, -8.9D-01, 7.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.298197 10 C s 196 3.455951 7 C s
80 -3.366904 3 C s 51 3.330133 2 C s
138 -3.137115 5 C s 149 -3.071918 5 C dxy
350 2.982468 16 H s 91 -2.881046 3 C dxy
296 -2.888817 10 C dyy 340 -2.882668 15 H s
Vector 233 Occ=0.000000D+00 E= 2.731196D+00
MO Center= -1.7D+00, 8.7D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.860616 4 O s 78 -5.600678 3 C py
134 -4.523856 5 C s 107 -4.388244 4 O py
47 -4.076292 2 C s 109 3.787992 4 O s
77 3.689145 3 C px 91 3.561104 3 C dxy
72 -3.212158 3 C s 106 3.195005 4 O px
Vector 234 Occ=0.000000D+00 E= 2.805644D+00
MO Center= -5.8D-01, -6.4D-01, 8.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.455865 1 Cl s 51 -2.861109 2 C s
105 -2.564360 4 O s 134 2.083188 5 C s
196 -1.999663 7 C s 279 -1.673861 10 C s
76 -1.628166 3 C s 78 1.517019 3 C py
254 1.423370 9 C s 300 -1.420323 11 H s
Vector 235 Occ=0.000000D+00 E= 2.819490D+00
MO Center= 5.7D-01, -2.4D-01, -9.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.473709 1 Cl s 51 -3.211746 2 C s
80 2.830481 3 C s 138 2.190364 5 C s
254 -2.122471 9 C s 196 -2.107619 7 C s
139 1.954525 5 C px 47 -1.836459 2 C s
302 1.543121 11 H s 285 -1.511202 10 C py
Vector 236 Occ=0.000000D+00 E= 2.933590D+00
MO Center= -1.4D-01, -4.0D-02, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.390532 2 C s 80 3.395450 3 C s
225 -3.169695 8 C s 300 -2.669544 11 H s
284 2.646519 10 C px 283 2.577209 10 C s
76 -2.491761 3 C s 256 2.444776 9 C py
51 -2.086012 2 C s 6 -2.054005 1 Cl s
Vector 237 Occ=0.000000D+00 E= 2.967039D+00
MO Center= 2.0D+00, 2.0D-01, -3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.882707 3 C s 196 -1.418277 7 C s
285 -1.228934 10 C py 76 -1.175647 3 C s
220 1.147171 8 C pz 279 1.068283 10 C s
135 -1.038658 5 C px 352 -0.984642 16 H s
138 0.942442 5 C s 139 0.916337 5 C px
Vector 238 Occ=0.000000D+00 E= 2.971977D+00
MO Center= 9.6D-01, 5.2D-01, 3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.089938 2 C s 310 2.430880 12 H s
80 -2.022188 3 C s 284 -1.617248 10 C px
225 1.596941 8 C s 82 1.253332 3 C py
340 1.123371 15 H s 254 1.100887 9 C s
43 -1.080524 2 C s 139 1.043687 5 C px
Vector 239 Occ=0.000000D+00 E= 2.984056D+00
MO Center= 7.5D-01, -1.5D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.699455 9 C s 340 3.092455 15 H s
310 2.945263 12 H s 77 -2.154334 3 C px
135 -2.153403 5 C px 80 -2.069323 3 C s
48 1.885133 2 C px 134 1.832244 5 C s
139 -1.717597 5 C px 265 1.632900 9 C dxy
Vector 240 Occ=0.000000D+00 E= 3.009347D+00
MO Center= 1.8D+00, -9.4D-02, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.950964 9 C s 51 -3.492150 2 C s
340 3.434142 15 H s 330 2.884512 14 H s
139 -2.751290 5 C px 310 -2.545101 12 H s
252 2.332015 9 C py 134 2.181932 5 C s
76 -2.093503 3 C s 250 1.951997 9 C s
Vector 241 Occ=0.000000D+00 E= 3.033599D+00
MO Center= 5.6D-01, 1.2D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.449247 2 C s 310 -2.651520 12 H s
81 1.666028 3 C px 163 1.601436 6 C s
43 1.532202 2 C s 168 1.196570 6 C px
300 -1.201231 11 H s 225 -1.150139 8 C s
6 -1.125713 1 Cl s 47 1.127122 2 C s
Vector 242 Occ=0.000000D+00 E= 3.062429D+00
MO Center= 8.4D-02, -1.2D-01, 4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.434921 2 C s 300 -3.440522 11 H s
76 -2.877432 3 C s 78 2.422960 3 C py
350 2.159913 16 H s 163 1.853518 6 C s
281 1.838643 10 C py 135 -1.679013 5 C px
48 1.521618 2 C px 330 -1.421389 14 H s
Vector 243 Occ=0.000000D+00 E= 3.087182D+00
MO Center= 1.7D-01, 5.5D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.745167 2 C s 196 -2.091325 7 C s
279 2.066743 10 C s 254 1.650303 9 C s
250 -1.381577 9 C s 133 -1.246080 5 C pz
310 1.211880 12 H s 47 -1.199219 2 C s
350 1.179232 16 H s 140 1.085066 5 C py
Vector 244 Occ=0.000000D+00 E= 3.147171D+00
MO Center= 5.7D-01, 9.4D-01, 5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.838705 13 H s 163 4.541368 6 C s
350 -3.666597 16 H s 159 -3.361486 6 C s
165 -3.032380 6 C py 281 -2.876411 10 C py
250 2.586649 9 C s 105 2.507030 4 O s
192 -2.479311 7 C s 196 2.409991 7 C s
Vector 245 Occ=0.000000D+00 E= 3.160998D+00
MO Center= 1.1D+00, 5.4D-01, -9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.586154 8 C s 283 3.586534 10 C s
76 3.290323 3 C s 330 -3.211808 14 H s
134 -3.105967 5 C s 222 2.730272 8 C px
163 2.501370 6 C s 256 2.247355 9 C py
51 -2.174012 2 C s 227 2.122034 8 C py
Vector 246 Occ=0.000000D+00 E= 3.201218D+00
MO Center= 1.3D+00, -5.3D-02, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.192012 7 C s 167 -3.760674 6 C s
47 3.728340 2 C s 168 -3.703349 6 C px
254 -3.694369 9 C s 221 3.586159 8 C s
135 3.399025 5 C px 284 3.391093 10 C px
279 -3.335648 10 C s 163 -2.872041 6 C s
Vector 247 Occ=0.000000D+00 E= 3.218014D+00
MO Center= 4.6D-01, 3.5D-01, 9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.471594 3 C s 284 -2.498565 10 C px
225 2.309938 8 C s 167 1.979283 6 C s
81 -1.856788 3 C px 283 -1.808659 10 C s
80 -1.748950 3 C s 149 1.660498 5 C dxy
227 -1.565968 8 C py 255 -1.571295 9 C px
Vector 248 Occ=0.000000D+00 E= 3.252291D+00
MO Center= 1.4D+00, 2.4D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.703744 2 C s 47 2.700153 2 C s
221 2.421175 8 C s 300 -1.567222 11 H s
222 -1.381961 8 C px 330 1.318960 14 H s
279 -1.227438 10 C s 80 -1.167462 3 C s
284 -1.167512 10 C px 196 -1.142586 7 C s
Vector 249 Occ=0.000000D+00 E= 3.267575D+00
MO Center= 2.0D-02, 7.4D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -4.272362 6 C s 105 4.222654 4 O s
168 -4.171186 6 C px 254 -3.821840 9 C s
196 3.325139 7 C s 140 -2.978621 5 C py
284 2.969232 10 C px 80 2.571585 3 C s
255 2.506178 9 C px 197 -2.370075 7 C px
Vector 250 Occ=0.000000D+00 E= 3.277464D+00
MO Center= 1.5D+00, 5.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.621284 2 C s 168 1.472928 6 C px
196 -1.342233 7 C s 81 1.055509 3 C px
225 -1.053485 8 C s 163 0.987696 6 C s
169 0.825187 6 C py 300 -0.821811 11 H s
197 0.779470 7 C px 134 -0.770885 5 C s
Vector 251 Occ=0.000000D+00 E= 3.300915D+00
MO Center= 6.7D-01, 7.6D-01, -6.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.466855 4 O s 221 2.413483 8 C s
225 1.988790 8 C s 109 -1.885192 4 O s
80 1.858401 3 C s 139 1.750436 5 C px
254 -1.611748 9 C s 252 -1.589796 9 C py
122 -1.478642 4 O dyy 167 -1.415640 6 C s
Vector 252 Occ=0.000000D+00 E= 3.331919D+00
MO Center= -2.9D-02, 1.8D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.658914 2 C s 105 -3.365102 4 O s
80 -2.817869 3 C s 51 2.746036 2 C s
225 2.671248 8 C s 250 -2.094100 9 C s
48 2.065221 2 C px 310 2.070411 12 H s
279 1.683280 10 C s 78 1.542114 3 C py
Vector 253 Occ=0.000000D+00 E= 3.340859D+00
MO Center= -2.9D-01, 1.9D-01, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.799171 4 O s 80 5.858137 3 C s
134 -3.236080 5 C s 254 -3.098938 9 C s
284 2.753275 10 C px 139 2.454338 5 C px
255 2.260750 9 C px 310 2.186877 12 H s
285 -2.049864 10 C py 136 2.027715 5 C py
Vector 254 Occ=0.000000D+00 E= 3.360247D+00
MO Center= 1.2D+00, 7.9D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.936586 4 O s 51 4.815449 2 C s
279 -3.864187 10 C s 134 3.763224 5 C s
80 3.510743 3 C s 221 -3.163511 8 C s
252 2.464739 9 C py 254 -2.414737 9 C s
139 2.399397 5 C px 281 -2.388703 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383679D+00
MO Center= 1.6D+00, 2.4D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -6.813724 8 C s 279 -6.610792 10 C s
250 6.556629 9 C s 134 6.268649 5 C s
163 -4.562617 6 C s 225 4.191965 8 C s
281 -4.179414 10 C py 252 3.788538 9 C py
47 3.106426 2 C s 135 3.020400 5 C px
Vector 256 Occ=0.000000D+00 E= 3.425423D+00
MO Center= 8.6D-01, 5.6D-01, 3.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.274003 9 C s 47 2.447734 2 C s
320 2.445376 13 H s 280 -2.344705 10 C px
164 2.195591 6 C px 105 -2.108259 4 O s
300 -2.020871 11 H s 227 1.922154 8 C py
279 -1.919102 10 C s 251 -1.885430 9 C px
Vector 257 Occ=0.000000D+00 E= 3.450758D+00
MO Center= 2.1D-01, -5.4D-02, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.352273 5 C s 225 2.935643 8 C s
300 -2.798403 11 H s 281 -2.526558 10 C py
283 -2.517641 10 C s 135 2.095897 5 C px
43 2.060834 2 C s 47 -1.982449 2 C s
163 -1.907848 6 C s 279 -1.809408 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462376D+00
MO Center= 1.6D+00, 3.0D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.067564 9 C s 80 -2.297677 3 C s
76 -2.238619 3 C s 134 1.966199 5 C s
139 -1.612255 5 C px 283 -1.578247 10 C s
285 1.448970 10 C py 284 -1.425737 10 C px
227 -1.331029 8 C py 246 -1.295878 9 C s
Vector 259 Occ=0.000000D+00 E= 3.472013D+00
MO Center= 1.8D+00, 3.1D-01, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.356019 9 C s 196 1.865964 7 C s
225 -1.637566 8 C s 136 1.556716 5 C py
246 -1.501168 9 C s 139 -1.443007 5 C px
280 -1.346393 10 C px 135 -1.275426 5 C px
330 -1.226211 14 H s 138 -1.181430 5 C s
Vector 260 Occ=0.000000D+00 E= 3.486270D+00
MO Center= 1.3D+00, 2.5D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.865018 3 C s 255 2.403509 9 C px
250 -2.333089 9 C s 139 2.072013 5 C px
196 -1.969880 7 C s 135 1.870274 5 C px
167 -1.787281 6 C s 226 -1.783881 8 C px
246 1.703860 9 C s 264 1.692520 9 C dxx
Vector 261 Occ=0.000000D+00 E= 3.498259D+00
MO Center= 5.2D-01, -1.2D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.601378 2 C s 134 -4.401941 5 C s
76 -3.405765 3 C s 135 -2.888699 5 C px
281 2.431986 10 C py 225 -2.261449 8 C s
138 -2.135271 5 C s 80 -2.020190 3 C s
47 1.983731 2 C s 163 1.836372 6 C s
Vector 262 Occ=0.000000D+00 E= 3.501844D+00
MO Center= 1.2D+00, 4.8D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.930121 8 C s 105 -1.955010 4 O s
134 -1.752575 5 C s 225 -1.677079 8 C s
163 1.658959 6 C s 51 1.609729 2 C s
340 -1.554300 15 H s 76 -1.402351 3 C s
279 1.370380 10 C s 192 -1.224125 7 C s
Vector 263 Occ=0.000000D+00 E= 3.511005D+00
MO Center= 1.9D-01, -2.0D-01, 3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.648836 9 C s 279 -2.356384 10 C s
47 2.310735 2 C s 163 -1.970258 6 C s
134 1.875637 5 C s 65 1.561616 2 C dyz
43 -1.547941 2 C s 280 -1.498118 10 C px
49 -1.327359 2 C py 6 -1.254629 1 Cl s
Vector 264 Occ=0.000000D+00 E= 3.543625D+00
MO Center= 8.5D-01, 3.1D-01, 2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.930541 3 C s 76 -2.569994 3 C s
105 2.322264 4 O s 254 -1.828093 9 C s
138 1.441623 5 C s 49 1.259579 2 C py
340 1.239379 15 H s 136 -1.219352 5 C py
164 -1.192925 6 C px 169 1.150043 6 C py
Vector 265 Occ=0.000000D+00 E= 3.562654D+00
MO Center= 1.2D+00, 5.2D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.998034 6 C s 250 -4.770021 9 C s
279 4.275880 10 C s 225 -3.196958 8 C s
135 -2.865487 5 C px 281 2.671430 10 C py
138 -2.503452 5 C s 139 -2.417557 5 C px
284 2.110680 10 C px 192 -1.765061 7 C s
Vector 266 Occ=0.000000D+00 E= 3.571750D+00
MO Center= -7.2D-02, 1.2D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -2.716667 5 C s 76 2.587273 3 C s
51 -1.976133 2 C s 225 1.973488 8 C s
78 -1.781559 3 C py 163 -1.630317 6 C s
284 -1.593713 10 C px 80 -1.582995 3 C s
192 1.570502 7 C s 136 1.449411 5 C py
Vector 267 Occ=0.000000D+00 E= 3.590197D+00
MO Center= -2.6D-02, -3.4D-02, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.367301 10 C s 136 1.980427 5 C py
78 -1.890898 3 C py 134 -1.795324 5 C s
350 -1.721789 16 H s 51 -1.484578 2 C s
105 1.398043 4 O s 76 1.366464 3 C s
77 1.344527 3 C px 163 -1.315090 6 C s
Vector 268 Occ=0.000000D+00 E= 3.599059D+00
MO Center= 1.2D+00, 2.2D-01, -7.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.574754 5 C s 221 -4.162650 8 C s
225 -3.009502 8 C s 192 -2.828416 7 C s
256 2.694171 9 C py 252 2.659323 9 C py
285 -2.327332 10 C py 250 2.202429 9 C s
281 -2.206758 10 C py 164 2.086360 6 C px
Vector 269 Occ=0.000000D+00 E= 3.620180D+00
MO Center= 9.1D-01, 1.9D-01, -4.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.963318 10 C s 250 -4.750122 9 C s
134 -4.231079 5 C s 275 -3.333376 10 C s
281 2.620928 10 C py 51 2.282252 2 C s
221 2.191524 8 C s 246 2.134075 9 C s
340 -2.069902 15 H s 298 -1.929784 10 C dzz
Vector 270 Occ=0.000000D+00 E= 3.654868D+00
MO Center= 5.0D-01, 7.0D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -2.987527 3 C s 51 2.946246 2 C s
78 2.459798 3 C py 136 -2.455982 5 C py
105 -2.277834 4 O s 163 2.284518 6 C s
279 -2.270068 10 C s 47 2.081263 2 C s
221 -2.059269 8 C s 340 2.030714 15 H s
Vector 271 Occ=0.000000D+00 E= 3.657454D+00
MO Center= 3.9D-01, 2.8D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.001510 3 C s 279 -3.522882 10 C s
51 -3.151709 2 C s 135 2.755531 5 C px
168 -2.429868 6 C px 80 2.276863 3 C s
250 1.949435 9 C s 82 -1.846205 3 C py
105 -1.761697 4 O s 254 -1.715978 9 C s
Vector 272 Occ=0.000000D+00 E= 3.663505D+00
MO Center= 5.6D-01, 1.8D-01, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.268376 8 C s 76 4.633915 3 C s
279 4.276303 10 C s 136 4.134006 5 C py
47 -3.628178 2 C s 105 3.621104 4 O s
192 -3.564641 7 C s 78 -3.152711 3 C py
139 3.162760 5 C px 163 -3.054208 6 C s
Vector 273 Occ=0.000000D+00 E= 3.677723D+00
MO Center= 8.2D-01, 1.7D-01, 4.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.452395 2 C s 47 -3.486559 2 C s
139 3.233288 5 C px 225 2.921308 8 C s
250 2.892795 9 C s 283 -2.854612 10 C s
254 -2.414309 9 C s 196 -2.311991 7 C s
164 -2.133070 6 C px 163 1.899476 6 C s
Vector 274 Occ=0.000000D+00 E= 3.681093D+00
MO Center= 9.7D-01, 2.3D-01, 9.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.629186 10 C s 250 -7.162257 9 C s
80 6.894471 3 C s 254 -6.886857 9 C s
134 -6.511566 5 C s 192 -6.459659 7 C s
221 6.386786 8 C s 47 4.756759 2 C s
251 4.107214 9 C px 252 -3.938905 9 C py
Vector 275 Occ=0.000000D+00 E= 3.695170D+00
MO Center= 3.3D-01, 1.2D-01, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.696987 3 C s 254 -4.064408 9 C s
135 3.821715 5 C px 250 3.666944 9 C s
80 3.185990 3 C s 134 -3.087273 5 C s
77 2.256060 3 C px 280 -2.249500 10 C px
139 2.207419 5 C px 221 -2.013900 8 C s
Vector 276 Occ=0.000000D+00 E= 3.727444D+00
MO Center= 9.0D-01, 1.0D-01, 4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.916979 10 C s 136 4.077424 5 C py
134 -2.388135 5 C s 163 -2.337850 6 C s
149 -2.128390 5 C dxy 78 -2.113552 3 C py
47 -2.026723 2 C s 310 -1.852226 12 H s
168 1.795006 6 C px 91 -1.726325 3 C dxy
Vector 277 Occ=0.000000D+00 E= 3.740185D+00
MO Center= 1.8D+00, 1.7D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.278628 10 C s 136 3.998602 5 C py
47 -3.651332 2 C s 78 -3.056629 3 C py
134 -2.714614 5 C s 80 -2.588860 3 C s
105 2.151673 4 O s 138 -2.098898 5 C s
51 1.783268 2 C s 192 -1.618775 7 C s
Vector 278 Occ=0.000000D+00 E= 3.748920D+00
MO Center= 1.3D+00, 1.9D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.707841 4 O s 254 -1.712029 9 C s
80 1.652070 3 C s 134 -1.646844 5 C s
77 1.608919 3 C px 51 -1.320128 2 C s
340 -1.272685 15 H s 139 1.134487 5 C px
192 1.125548 7 C s 138 0.976887 5 C s
Vector 279 Occ=0.000000D+00 E= 3.771329D+00
MO Center= 1.6D-01, 2.9D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.758476 10 C s 250 -4.609174 9 C s
136 3.976505 5 C py 51 3.772268 2 C s
135 -3.433106 5 C px 192 -3.412762 7 C s
138 -3.303396 5 C s 281 3.172262 10 C py
196 3.155937 7 C s 164 2.715420 6 C px
Vector 280 Occ=0.000000D+00 E= 3.779333D+00
MO Center= 1.3D+00, 6.3D-01, -8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.474334 7 C s 163 -3.850502 6 C s
250 3.213633 9 C s 51 -3.117237 2 C s
221 -2.795486 8 C s 279 -2.564336 10 C s
134 2.144561 5 C s 138 1.951589 5 C s
196 -1.925078 7 C s 80 1.448775 3 C s
Vector 281 Occ=0.000000D+00 E= 3.806756D+00
MO Center= 1.2D+00, 9.2D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.387228 10 C s 196 3.160566 7 C s
135 -3.059413 5 C px 77 -2.265471 3 C px
254 -2.175615 9 C s 281 2.131488 10 C py
267 1.712126 9 C dyy 340 -1.657717 15 H s
217 -1.604326 8 C s 76 -1.501243 3 C s
Vector 282 Occ=0.000000D+00 E= 3.819194D+00
MO Center= 1.7D+00, 8.8D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.705296 7 C s 221 -6.393148 8 C s
250 5.766451 9 C s 163 -4.749556 6 C s
279 -4.537618 10 C s 227 -4.002845 8 C py
134 3.777347 5 C s 222 3.503479 8 C px
254 -3.444210 9 C s 255 -3.278251 9 C px
Vector 283 Occ=0.000000D+00 E= 3.833474D+00
MO Center= 8.1D-01, 5.9D-01, 9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 7.788630 6 C s 136 -4.584551 5 C py
250 -3.730226 9 C s 192 -3.637493 7 C s
134 -3.279827 5 C s 135 -3.216958 5 C px
254 3.049343 9 C s 165 -2.796851 6 C py
280 2.784086 10 C px 80 -2.624696 3 C s
Vector 284 Occ=0.000000D+00 E= 3.851679D+00
MO Center= 1.4D+00, 4.9D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.171402 7 C s 134 7.679251 5 C s
163 -7.108836 6 C s 221 -6.503901 8 C s
279 -4.192379 10 C s 227 3.849668 8 C py
250 3.559927 9 C s 281 -3.406531 10 C py
194 -3.257851 7 C py 168 -3.014566 6 C px
Vector 285 Occ=0.000000D+00 E= 3.866357D+00
MO Center= 1.2D+00, 6.5D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.243511 7 C s 163 -7.408230 6 C s
221 -6.813743 8 C s 279 -6.326440 10 C s
134 6.141935 5 C s 250 5.307571 9 C s
135 4.385038 5 C px 281 -3.181387 10 C py
194 -2.918169 7 C py 165 2.795722 6 C py
Vector 286 Occ=0.000000D+00 E= 3.885205D+00
MO Center= 7.4D-01, 4.7D-01, 5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.382874 7 C s 279 -10.188705 10 C s
250 7.198146 9 C s 51 6.916514 2 C s
134 6.890047 5 C s 221 -6.235105 8 C s
163 -6.132337 6 C s 225 -5.150554 8 C s
135 4.646572 5 C px 251 -3.741504 9 C px
Vector 287 Occ=0.000000D+00 E= 3.924396D+00
MO Center= 8.4D-01, 4.9D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.789360 8 C s 192 4.666318 7 C s
254 -4.457280 9 C s 135 4.225554 5 C px
250 4.205184 9 C s 76 4.069468 3 C s
279 -4.078875 10 C s 163 -3.609588 6 C s
51 3.213817 2 C s 275 2.797719 10 C s
Vector 288 Occ=0.000000D+00 E= 3.931277D+00
MO Center= 1.2D+00, 4.3D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 4.192494 8 C s 254 4.038703 9 C s
192 -3.943097 7 C s 135 -3.745749 5 C px
163 3.664992 6 C s 279 3.639263 10 C s
250 -3.246470 9 C s 76 -3.011630 3 C s
196 -2.636743 7 C s 51 -2.455728 2 C s
Vector 289 Occ=0.000000D+00 E= 3.963578D+00
MO Center= 7.3D-01, 3.5D-01, 5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.941752 7 C s 163 -4.360156 6 C s
192 3.672128 7 C s 76 3.438345 3 C s
254 -3.181824 9 C s 135 2.873972 5 C px
47 -2.834667 2 C s 134 2.386312 5 C s
238 2.147192 8 C dyy 168 -2.073038 6 C px
Vector 290 Occ=0.000000D+00 E= 3.993588D+00
MO Center= 8.5D-01, 5.4D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.954087 8 C s 135 4.254156 5 C px
296 -3.796949 10 C dyy 350 2.926391 16 H s
167 -2.859469 6 C s 51 2.761415 2 C s
281 -2.588910 10 C py 149 -2.388458 5 C dxy
340 -2.382127 15 H s 177 2.258714 6 C dxx
Vector 291 Occ=0.000000D+00 E= 4.028414D+00
MO Center= 1.7D-01, 3.2D-01, 2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.646808 7 C s 225 4.506219 8 C s
265 4.512317 9 C dxy 350 -4.135808 16 H s
294 4.082354 10 C dxy 168 -4.038654 6 C px
340 3.903546 15 H s 149 3.486811 5 C dxy
91 3.406294 3 C dxy 279 -3.376114 10 C s
Vector 292 Occ=0.000000D+00 E= 4.063170D+00
MO Center= -6.6D-01, -8.9D-01, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.229354 9 C s 80 -2.908379 3 C s
77 -2.817659 3 C px 105 -2.722157 4 O s
135 -2.340229 5 C px 139 -2.284174 5 C px
284 -1.937439 10 C px 167 1.884975 6 C s
140 1.733046 5 C py 76 -1.692153 3 C s
Vector 293 Occ=0.000000D+00 E= 4.104896D+00
MO Center= 2.2D+00, -5.7D-01, -3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.685131 3 C s 294 -2.219040 10 C dxy
254 -2.071958 9 C s 284 1.938826 10 C px
192 1.770980 7 C s 265 -1.717262 9 C dxy
51 -1.656512 2 C s 350 1.422369 16 H s
138 1.403919 5 C s 255 1.381050 9 C px
Vector 294 Occ=0.000000D+00 E= 4.117527D+00
MO Center= 7.7D-01, -1.1D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.597483 9 C dxy 294 3.515162 10 C dxy
192 -3.201332 7 C s 196 2.222356 7 C s
254 -2.184369 9 C s 238 -2.157406 8 C dyy
350 -2.138440 16 H s 178 -1.971328 6 C dxy
151 1.910670 5 C dyy 167 -1.900606 6 C s
Vector 295 Occ=0.000000D+00 E= 4.132379D+00
MO Center= 1.1D+00, 3.8D-01, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.272088 6 C px 227 -4.282431 8 C py
283 -3.668664 10 C s 255 -3.524255 9 C px
136 -3.494438 5 C py 197 3.385941 7 C px
167 3.330411 6 C s 149 -3.301768 5 C dxy
284 -3.280390 10 C px 294 2.939888 10 C dxy
Vector 296 Occ=0.000000D+00 E= 4.151062D+00
MO Center= 8.6D-01, -3.0D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.916029 3 C s 254 -2.929685 9 C s
134 -2.538222 5 C s 76 2.220831 3 C s
51 -1.619458 2 C s 138 1.441934 5 C s
77 1.381330 3 C px 139 1.334894 5 C px
135 1.075671 5 C px 284 1.043676 10 C px
Vector 297 Occ=0.000000D+00 E= 4.162198D+00
MO Center= 2.3D+00, -4.4D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.053651 3 C s 134 -2.038455 5 C s
80 1.835600 3 C s 51 -1.752272 2 C s
254 -1.678736 9 C s 284 0.882569 10 C px
77 0.804382 3 C px 138 0.738441 5 C s
335 0.700022 14 H pz 72 -0.692476 3 C s
Vector 298 Occ=0.000000D+00 E= 4.172817D+00
MO Center= 4.1D-01, 1.3D+00, 2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.725327 5 C s 51 3.499546 2 C s
279 -2.966284 10 C s 76 -1.893119 3 C s
281 -1.688766 10 C py 136 -1.651360 5 C py
47 1.372832 2 C s 275 1.264975 10 C s
80 -1.253862 3 C s 81 1.245402 3 C px
Vector 299 Occ=0.000000D+00 E= 4.180287D+00
MO Center= -2.2D-02, 6.2D-01, 4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.149691 5 C s 51 4.735777 2 C s
279 -4.123834 10 C s 76 -3.445318 3 C s
80 -2.335141 3 C s 163 -2.013762 6 C s
281 -1.884954 10 C py 275 1.719857 10 C s
192 1.584077 7 C s 130 -1.542222 5 C s
Vector 300 Occ=0.000000D+00 E= 4.222468D+00
MO Center= -1.1D+00, -5.7D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.778957 5 C s 279 -3.391579 10 C s
76 -2.797936 3 C s 192 2.701731 7 C s
221 -2.267667 8 C s 250 2.015198 9 C s
130 -1.975440 5 C s 275 1.966333 10 C s
163 -1.719902 6 C s 151 -1.518010 5 C dyy
Vector 301 Occ=0.000000D+00 E= 4.237830D+00
MO Center= 9.3D-01, 5.7D-01, 5.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -4.074045 5 C dxy 196 -3.934532 7 C s
51 3.785297 2 C s 163 -3.550293 6 C s
168 3.168430 6 C px 279 3.054332 10 C s
254 2.548030 9 C s 221 -2.434695 8 C s
250 2.385735 9 C s 180 2.349629 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.246480D+00
MO Center= 1.5D+00, 5.8D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -4.027340 14 H s 217 3.908230 8 C s
221 -3.852416 8 C s 235 3.658542 8 C dxx
225 3.074296 8 C s 178 2.902700 6 C dxy
139 2.814221 5 C px 192 2.603171 7 C s
254 -2.417250 9 C s 320 2.412716 13 H s
Vector 303 Occ=0.000000D+00 E= 4.259146D+00
MO Center= 5.7D-01, -2.8D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.762722 9 C s 221 -4.177115 8 C s
51 -3.823577 2 C s 192 3.735108 7 C s
340 3.504422 15 H s 163 -3.258685 6 C s
246 -3.175046 9 C s 225 2.999953 8 C s
134 2.780397 5 C s 265 2.729135 9 C dxy
Vector 304 Occ=0.000000D+00 E= 4.284170D+00
MO Center= 9.9D-01, 6.3D-02, -4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.181363 10 C s 163 3.919352 6 C s
134 -3.340844 5 C s 51 3.235307 2 C s
148 3.251315 5 C dxx 130 2.818700 5 C s
254 -2.431268 9 C s 180 -2.380025 6 C dyy
159 -2.366318 6 C s 320 2.315870 13 H s
Vector 305 Occ=0.000000D+00 E= 4.300911D+00
MO Center= 5.8D-01, 1.9D-01, 2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.964728 5 C s 279 -6.073503 10 C s
250 4.276154 9 C s 320 2.991138 13 H s
139 -2.824220 5 C px 76 -2.758280 3 C s
196 2.606970 7 C s 51 -2.337686 2 C s
130 -2.247533 5 C s 330 -2.250246 14 H s
Vector 306 Occ=0.000000D+00 E= 4.320801D+00
MO Center= -2.0D-01, -4.6D-01, 7.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.638644 10 C s 51 3.567553 2 C s
250 -2.834444 9 C s 296 -2.706650 10 C dyy
275 -2.618278 10 C s 47 2.440235 2 C s
168 2.449946 6 C px 350 2.271425 16 H s
254 2.252740 9 C s 221 2.148882 8 C s
Vector 307 Occ=0.000000D+00 E= 4.350410D+00
MO Center= 1.5D+00, 5.5D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.840779 9 C s 279 -7.219505 10 C s
192 4.198055 7 C s 221 -3.858585 8 C s
320 3.264385 13 H s 148 3.147724 5 C dxx
164 -3.078815 6 C px 136 -2.893458 5 C py
134 2.653544 5 C s 196 -2.564113 7 C s
Vector 308 Occ=0.000000D+00 E= 4.368865D+00
MO Center= 1.1D+00, 1.1D-01, 3.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -6.948182 10 C s 250 6.817998 9 C s
225 6.020040 8 C s 192 4.975171 7 C s
350 -4.789146 16 H s 196 -4.577677 7 C s
275 4.560155 10 C s 296 3.988000 10 C dyy
221 -3.893965 8 C s 246 -3.854879 9 C s
Vector 309 Occ=0.000000D+00 E= 4.422909D+00
MO Center= 3.1D+00, 3.7D-01, -6.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.644519 8 C s 250 -5.132382 9 C s
223 -4.804848 8 C py 252 -4.436390 9 C py
283 3.142912 10 C s 227 3.106304 8 C py
281 3.038054 10 C py 255 2.980354 9 C px
225 -2.848413 8 C s 251 -2.854956 9 C px
Vector 310 Occ=0.000000D+00 E= 4.493913D+00
MO Center= 1.6D+00, -1.6D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.590636 9 C s 246 -3.528311 9 C s
196 3.019099 7 C s 47 2.941272 2 C s
134 -2.919724 5 C s 275 2.907251 10 C s
238 2.819585 8 C dyy 264 -2.809392 9 C dxx
267 -2.535849 9 C dyy 217 2.485781 8 C s
Vector 311 Occ=0.000000D+00 E= 4.523841D+00
MO Center= 1.3D+00, 3.5D-01, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.552376 5 C py 280 -6.271879 10 C px
163 -5.201962 6 C s 223 -4.982971 8 C py
227 4.921931 8 C py 251 -4.640013 9 C px
164 4.529455 6 C px 165 4.300975 6 C py
168 -4.252566 6 C px 167 -3.931185 6 C s
Vector 312 Occ=0.000000D+00 E= 4.557578D+00
MO Center= 1.5D+00, 3.2D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -6.971514 16 H s 294 6.710012 10 C dxy
340 6.327750 15 H s 265 6.081852 9 C dxy
196 -5.444487 7 C s 254 5.030648 9 C s
296 4.765943 10 C dyy 279 4.713713 10 C s
192 4.422831 7 C s 267 -3.883651 9 C dyy
Vector 313 Occ=0.000000D+00 E= 4.630618D+00
MO Center= 9.5D-01, 3.8D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.054813 5 C s 151 -5.471691 5 C dyy
246 -4.400913 9 C s 340 4.298798 15 H s
130 -4.211558 5 C s 275 3.818436 10 C s
293 3.797506 10 C dxx 267 -3.701080 9 C dyy
178 3.369517 6 C dxy 163 -3.329270 6 C s
Vector 314 Occ=0.000000D+00 E= 4.703279D+00
MO Center= -1.1D+00, -7.8D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.540791 1 Cl s 5 4.904782 1 Cl s
254 3.966445 9 C s 32 -3.549973 1 Cl dxx
35 -3.553092 1 Cl dyy 37 -3.510112 1 Cl dzz
283 3.399328 10 C s 320 3.048919 13 H s
4 -2.881605 1 Cl s 225 -2.811200 8 C s
Vector 315 Occ=0.000000D+00 E= 4.722725D+00
MO Center= -4.5D-01, -4.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.257321 1 Cl s 51 -6.922315 2 C s
76 -5.742116 3 C s 80 5.051166 3 C s
178 -4.160202 6 C dxy 163 3.802600 6 C s
5 3.690966 1 Cl s 134 -3.595091 5 C s
330 3.511684 14 H s 279 3.488304 10 C s
Vector 316 Occ=0.000000D+00 E= 4.848675D+00
MO Center= 2.0D+00, -6.3D-02, -3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.682671 5 C px 80 3.284683 3 C s
320 3.052997 13 H s 250 3.007560 9 C s
178 2.798159 6 C dxy 138 2.751645 5 C s
254 -2.458086 9 C s 163 -2.432606 6 C s
196 -2.000913 7 C s 225 1.974961 8 C s
Vector 317 Occ=0.000000D+00 E= 4.869922D+00
MO Center= -2.2D-01, -2.8D-01, 6.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.164757 2 C s 279 3.406146 10 C s
294 2.729236 10 C dxy 330 2.502070 14 H s
350 -2.412551 16 H s 192 -2.399770 7 C s
163 2.306946 6 C s 167 -2.024617 6 C s
148 -1.926137 5 C dxx 80 -1.902895 3 C s
Vector 318 Occ=0.000000D+00 E= 4.993593D+00
MO Center= 1.4D+00, 6.4D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.716972 2 C s 134 -3.636104 5 C s
151 2.507805 5 C dyy 178 -2.464961 6 C dxy
139 2.376805 5 C px 254 -2.049435 9 C s
221 1.995957 8 C s 225 1.952439 8 C s
279 1.913384 10 C s 167 -1.897257 6 C s
Vector 319 Occ=0.000000D+00 E= 5.107689D+00
MO Center= 1.0D+00, 4.3D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.247697 3 C s 139 4.017854 5 C px
138 3.873924 5 C s 225 3.487414 8 C s
196 -3.106190 7 C s 254 -2.973699 9 C s
131 -1.650703 5 C px 285 -1.644582 10 C py
169 1.571563 6 C py 51 -1.482323 2 C s
Vector 320 Occ=0.000000D+00 E= 5.203260D+00
MO Center= -1.5D+00, 4.7D-02, 9.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.324291 3 C s 91 1.287043 3 C dxy
83 -1.215233 3 C pz 81 1.195272 3 C px
255 1.129064 9 C px 284 1.099468 10 C px
57 1.050420 2 C dxz 139 1.052112 5 C px
225 -1.048917 8 C s 53 0.993205 2 C py
Vector 321 Occ=0.000000D+00 E= 5.232103D+00
MO Center= 2.5D-02, 1.3D+00, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.662648 8 C s 168 -2.401502 6 C px
254 -2.395765 9 C s 140 -2.024298 5 C py
167 -1.747952 6 C s 226 -1.719468 8 C px
80 1.487392 3 C s 51 -1.308203 2 C s
196 1.279443 7 C s 189 1.165365 7 C px
Vector 322 Occ=0.000000D+00 E= 5.248126D+00
MO Center= 2.3D+00, 2.8D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.956868 9 C dyy 350 1.778836 16 H s
149 1.648643 5 C dxy 217 -1.557139 8 C s
246 1.488578 9 C s 218 1.471869 8 C px
294 -1.416156 10 C dxy 226 -1.354301 8 C px
161 1.337373 6 C py 340 -1.335328 15 H s
Vector 323 Occ=0.000000D+00 E= 5.266550D+00
MO Center= -1.3D-02, 1.1D+00, 3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.057292 8 C s 51 1.794015 2 C s
283 -1.738934 10 C s 149 -1.423186 5 C dxy
136 -1.401715 5 C py 169 1.386594 6 C py
280 1.220456 10 C px 160 1.136134 6 C px
189 1.140433 7 C px 163 1.108577 6 C s
Vector 324 Occ=0.000000D+00 E= 5.323386D+00
MO Center= 1.7D+00, -8.1D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.258521 9 C dxy 294 3.247849 10 C dxy
296 2.803090 10 C dyy 340 2.680813 15 H s
350 -2.600866 16 H s 267 -2.569312 9 C dyy
246 -2.355462 9 C s 275 2.307266 10 C s
235 2.064342 8 C dxx 196 -2.039794 7 C s
Vector 325 Occ=0.000000D+00 E= 5.382675D+00
MO Center= 1.4D+00, 4.6D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.842181 5 C dxy 51 -2.459376 2 C s
276 -2.427859 10 C px 227 2.297969 8 C py
247 -2.234415 9 C px 132 2.158154 5 C py
283 2.165387 10 C s 219 -2.092359 8 C py
255 1.946008 9 C px 236 1.899072 8 C dxy
Vector 326 Occ=0.000000D+00 E= 5.549426D+00
MO Center= -1.2D+00, 1.0D+00, 3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.680737 2 C s 149 -3.453173 5 C dxy
77 2.877489 3 C px 135 2.846501 5 C px
167 2.396151 6 C s 134 -2.163569 5 C s
51 -2.048787 2 C s 138 2.008748 5 C s
296 -1.837715 10 C dyy 196 -1.805740 7 C s
Vector 327 Occ=0.000000D+00 E= 6.381655D+00
MO Center= -1.5D+00, 1.2D+00, 3.8D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.562353 3 C dxy 73 2.095294 3 C px
74 -1.933279 3 C py 163 1.920977 6 C s
103 -1.829734 4 O py 151 1.818447 5 C dyy
294 1.643707 10 C dxy 72 -1.632611 3 C s
102 1.541563 4 O px 93 -1.415357 3 C dyy
Vector 328 Occ=0.000000D+00 E= 6.954119D+00
MO Center= -1.8D+00, 1.5D+00, 3.6D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.410007 2 C s 196 1.381522 7 C s
284 1.309120 10 C px 225 -1.289637 8 C s
115 1.253908 4 O dxz 167 -1.024503 6 C s
254 -0.883217 9 C s 117 0.876245 4 O dyz
283 0.764103 10 C s 255 0.747735 9 C px
Vector 329 Occ=0.000000D+00 E= 7.020256D+00
MO Center= -1.8D+00, 1.5D+00, 3.6D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.775159 2 C s 80 1.432569 3 C s
139 1.437951 5 C px 47 -1.372995 2 C s
91 -1.353647 3 C dxy 196 -1.267115 7 C s
254 -1.255714 9 C s 138 1.193475 5 C s
169 1.051712 6 C py 283 -0.975881 10 C s
Vector 330 Occ=0.000000D+00 E= 7.194819D+00
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.333927 4 O dyz 115 1.218082 4 O dxz
123 0.996746 4 O dyz 121 -0.905152 4 O dxz
134 0.894566 5 C s 136 -0.892738 5 C py
279 -0.706773 10 C s 94 0.646293 3 C dyz
284 -0.604612 10 C px 280 0.599008 10 C px
Vector 331 Occ=0.000000D+00 E= 7.402554D+00
MO Center= -1.8D+00, 1.5D+00, 3.6D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.468194 5 C dxy 80 1.374703 3 C s
105 -1.373128 4 O s 93 1.296357 3 C dyy
279 -1.266874 10 C s 106 -1.171737 4 O px
47 1.158281 2 C s 51 -1.146036 2 C s
138 1.144872 5 C s 78 1.131776 3 C py
Vector 332 Occ=0.000000D+00 E= 7.454851D+00
MO Center= -1.7D+00, 1.4D+00, 3.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.203006 4 O s 134 -3.063765 5 C s
47 -2.646002 2 C s 78 -2.626717 3 C py
279 2.605768 10 C s 90 -2.575485 3 C dxx
107 -2.336161 4 O py 51 -2.188101 2 C s
93 -2.057215 3 C dyy 76 1.924457 3 C s
Vector 333 Occ=0.000000D+00 E= 8.748325D+00
MO Center= 1.8D+00, 2.9D-01, -3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.605755 9 C s 275 3.293291 10 C s
217 2.968232 8 C s 130 2.788383 5 C s
159 2.494599 6 C s 279 2.476674 10 C s
188 2.422414 7 C s 80 -2.227175 3 C s
250 2.223638 9 C s 134 2.170978 5 C s
Vector 334 Occ=0.000000D+00 E= 8.872746D+00
MO Center= 1.9D+00, 8.7D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.595336 7 C s 275 -3.592572 10 C s
159 2.948333 6 C s 163 2.858926 6 C s
250 -2.461207 9 C s 192 2.242057 7 C s
246 -2.098135 9 C s 221 2.014671 8 C s
279 -1.911016 10 C s 200 -1.855988 7 C dxx
Vector 335 Occ=0.000000D+00 E= 8.881714D+00
MO Center= 8.6D-01, 3.4D-01, 2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.077679 5 C s 47 4.024474 2 C s
134 -3.285884 5 C s 217 2.894159 8 C s
221 2.622427 8 C s 159 -2.588770 6 C s
246 2.586288 9 C s 43 2.465297 2 C s
225 2.175109 8 C s 76 -2.003468 3 C s
Vector 336 Occ=0.000000D+00 E= 8.901602D+00
MO Center= -9.9D-01, -5.1D-01, 8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.607640 2 C s 43 5.244799 2 C s
55 -2.917714 2 C dxx 58 -2.903506 2 C dyy
60 -2.912677 2 C dzz 66 -2.749398 2 C dzz
61 -2.730546 2 C dxx 64 -2.693211 2 C dyy
254 2.090652 9 C s 80 -1.862561 3 C s
Vector 337 Occ=0.000000D+00 E= 8.985364D+00
MO Center= -7.2D-01, 5.5D-01, 3.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.459883 3 C s 72 5.780856 3 C s
87 -2.950612 3 C dyy 84 -2.917468 3 C dxx
89 -2.929603 3 C dzz 93 -2.701668 3 C dyy
90 -2.487059 3 C dxx 95 -2.487279 3 C dzz
51 -2.174095 2 C s 68 -1.658776 3 C s
Vector 338 Occ=0.000000D+00 E= 9.100520D+00
MO Center= 1.6D+00, 4.4D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.795603 7 C s 279 -6.654549 10 C s
225 -4.824805 8 C s 192 -4.385622 7 C s
134 4.356674 5 C s 188 -3.274088 7 C s
275 -3.105194 10 C s 250 3.038672 9 C s
76 -2.893813 3 C s 138 -2.745554 5 C s
Vector 339 Occ=0.000000D+00 E= 9.118813D+00
MO Center= 1.8D+00, 6.0D-01, -3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.755071 8 C s 250 5.559460 9 C s
254 -5.274219 9 C s 163 5.146447 6 C s
221 -4.988120 8 C s 134 -4.188715 5 C s
283 -3.640413 10 C s 167 -3.454524 6 C s
168 -3.166721 6 C px 80 3.120271 3 C s
Vector 340 Occ=0.000000D+00 E= 9.222690D+00
MO Center= 1.9D+00, 8.6D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.134093 7 C s 163 6.489987 6 C s
221 6.175168 8 C s 250 -5.712802 9 C s
134 -5.605683 5 C s 279 5.455424 10 C s
196 3.721888 7 C s 225 -3.545595 8 C s
188 -2.961679 7 C s 51 2.520751 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446215D+01
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.513089 1 Cl s 5 4.836762 1 Cl s
3 -3.142917 1 Cl s 26 -2.646717 1 Cl dxx
29 -2.647678 1 Cl dyy 31 -2.646591 1 Cl dzz
51 -2.366282 2 C s 32 -2.144404 1 Cl dxx
35 -2.139099 1 Cl dyy 37 -2.140632 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793400D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580518 4 O s 105 7.329813 4 O s
113 -3.320750 4 O dxx 116 -3.321193 4 O dyy
118 -3.317302 4 O dzz 80 2.995811 3 C s
124 -2.830727 4 O dzz 119 -2.786681 4 O dxx
122 -2.774640 4 O dyy 51 2.384773 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609850D+01
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.624111 1 Cl py 8 2.602706 1 Cl py
12 -2.059530 1 Cl pz 9 -2.042860 1 Cl pz
14 -1.869426 1 Cl py 80 1.724265 3 C s
254 -1.687745 9 C s 196 1.653204 7 C s
284 1.500803 10 C px 15 1.469230 1 Cl pz
Vector 344 Occ=0.000000D+00 E= 2.623054D+01
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.821693 1 Cl px 7 2.801912 1 Cl px
13 -2.028626 1 Cl px 12 -1.941603 1 Cl pz
9 -1.928345 1 Cl pz 15 1.400500 1 Cl pz
196 -1.346193 7 C s 16 1.136506 1 Cl px
284 -1.136835 10 C px 47 -1.109762 2 C s
Vector 345 Occ=0.000000D+00 E= 2.734431D+01
MO Center= -2.3D+00, -1.8D+00, -1.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.975391 2 C s 8 -2.263226 1 Cl py
11 -2.255745 1 Cl py 9 -2.064997 1 Cl pz
12 -2.057862 1 Cl pz 7 -1.857252 1 Cl px
10 -1.851508 1 Cl px 14 1.774819 1 Cl py
51 -1.635622 2 C s 15 1.623124 1 Cl pz
Vector 346 Occ=0.000000D+00 E= 3.459496D+01
MO Center= 1.7D+00, 6.7D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.471882 7 C s 279 3.245089 10 C s
254 3.073457 9 C s 196 -3.005568 7 C s
47 2.888964 2 C s 80 -2.849684 3 C s
192 2.820032 7 C s 246 2.819578 9 C s
184 -2.342556 7 C s 159 2.267192 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526781D+01
MO Center= -1.0D+00, -5.2D-01, 8.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.899086 2 C s 43 4.598994 2 C s
39 -4.122860 2 C s 61 -2.981624 2 C dxx
64 -2.976841 2 C dyy 66 -2.941948 2 C dzz
58 -2.536682 2 C dyy 60 -2.541381 2 C dzz
55 -2.518710 2 C dxx 225 2.480661 8 C s
Vector 348 Occ=0.000000D+00 E= 3.570828D+01
MO Center= 1.5D+00, 7.2D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.086912 3 C s 221 -5.015988 8 C s
225 3.862158 8 C s 163 3.452320 6 C s
217 -3.343539 8 C s 47 -3.231268 2 C s
159 2.601134 6 C s 213 2.564268 8 C s
192 2.463937 7 C s 246 -2.279515 9 C s
Vector 349 Occ=0.000000D+00 E= 3.583853D+01
MO Center= 1.8D+00, 6.2D-01, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.384354 9 C s 196 5.862032 7 C s
254 -4.725075 9 C s 192 -4.588861 7 C s
188 -3.895249 7 C s 140 -3.448438 5 C py
76 3.420110 3 C s 168 -3.190715 6 C px
246 2.930693 9 C s 279 -2.862013 10 C s
Vector 350 Occ=0.000000D+00 E= 3.593932D+01
MO Center= 1.1D+00, 4.1D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.724913 7 C s 279 -6.155223 10 C s
225 -5.476020 8 C s 76 -4.207166 3 C s
163 3.981210 6 C s 221 3.676161 8 C s
159 3.412729 6 C s 275 -3.319088 10 C s
138 -3.249435 5 C s 192 -3.127802 7 C s
Vector 351 Occ=0.000000D+00 E= 3.615376D+01
MO Center= 7.5D-01, 6.3D-01, -2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.400244 8 C s 221 -5.494945 8 C s
76 -4.565905 3 C s 250 4.269086 9 C s
283 -4.114572 10 C s 254 -3.805097 9 C s
72 -3.783767 3 C s 163 3.745589 6 C s
80 3.225878 3 C s 138 3.096751 5 C s
Vector 352 Occ=0.000000D+00 E= 3.624966D+01
MO Center= 7.1D-01, 2.5D-01, -3.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.908285 5 C s 225 -4.982732 8 C s
130 4.369891 5 C s 76 -3.696734 3 C s
126 -3.382911 5 C s 275 3.279184 10 C s
151 -2.821419 5 C dyy 250 -2.549795 9 C s
254 2.556275 9 C s 168 2.355452 6 C px
Vector 353 Occ=0.000000D+00 E= 3.650477D+01
MO Center= 1.5D+00, 6.1D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.295861 6 C s 192 -5.562194 7 C s
134 -5.308285 5 C s 279 5.253100 10 C s
221 5.133481 8 C s 250 -5.060608 9 C s
76 3.442798 3 C s 196 3.285120 7 C s
275 3.254247 10 C s 225 -3.111559 8 C s
Vector 354 Occ=0.000000D+00 E= 6.750630D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.411973 4 O s 101 5.179493 4 O s
97 -4.359398 4 O s 80 3.399814 3 C s
96 2.717288 4 O s 51 2.657052 2 C s
254 -2.612653 9 C s 124 -2.586968 4 O dzz
119 -2.560279 4 O dxx 122 -2.555115 4 O dyy
Vector 355 Occ=0.000000D+00 E= 2.212347D+02
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979179 1 Cl s 3 -1.766925 1 Cl s
1 -1.555310 1 Cl s 6 1.238946 1 Cl s
5 1.080633 1 Cl s 4 0.774787 1 Cl s
26 -0.625785 1 Cl dxx 29 -0.625955 1 Cl dyy
31 -0.625716 1 Cl dzz 51 -0.553037 2 C s
center of mass
--------------
x = -0.09295487 y = -0.02091932 z = -0.01231515
moments of inertia (a.u.)
------------------
1120.674522474863 -697.336360255429 331.936451711736
-697.336360255429 2297.223022962412 9.187782338647
331.936451711736 9.187782338647 3149.720286493685
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -2.044866 -0.914982 -0.914982 -0.214902
1 0 1 0 -2.913126 -0.759443 -0.759443 -1.394240
1 0 0 1 0.951279 0.077855 0.077855 0.795569
2 2 0 0 -77.487537 -604.432157 -604.432157 1131.376777
2 1 1 0 -13.090444 -177.799057 -177.799057 342.507670
2 1 0 1 1.963003 94.487751 94.487751 -187.012499
2 0 2 0 -70.149991 -291.485807 -291.485807 512.821624
2 0 1 1 1.625203 4.938980 4.938980 -8.252757
2 0 0 2 -52.379700 -66.101300 -66.101300 79.822900
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.380391 -3.482878 -0.252224 0.002982 0.004402 0.003781
2 C -2.983972 -1.380113 2.042155 -0.005203 0.000174 -0.012630
3 C -1.908374 1.011394 0.835428 -0.006629 0.000811 0.005366
4 O -3.367608 2.790914 0.673863 -0.001062 -0.007707 0.001110
5 C 0.793474 1.027474 0.086928 0.009682 -0.006847 -0.000465
6 C 2.116408 3.345052 -0.156316 0.002448 0.003084 0.000574
7 C 4.676175 3.568966 -0.822564 -0.001780 -0.002057 -0.000020
8 C 5.842862 1.212923 -1.233723 -0.000195 0.002818 0.000348
9 C 4.625632 -1.134586 -1.000495 -0.003145 0.000108 0.000173
10 C 2.096239 -1.236603 -0.344858 -0.001637 0.004135 -0.001931
11 H -1.544048 -2.426313 3.055943 0.000015 0.003875 0.001881
12 H -4.472904 -0.852384 3.353402 0.001144 -0.000682 0.003189
13 H 1.044935 5.042021 0.234999 0.003297 -0.001470 -0.002266
14 H 7.823484 1.180466 -1.798711 -0.000679 0.001423 0.001065
15 H 5.631960 -2.894750 -1.367403 -0.000058 -0.002014 -0.000276
16 H 1.158508 -3.048705 -0.225083 0.000822 -0.000055 0.000100
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 73.37 |
----------------------------------------
| WALL | 0.03 | 73.45 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -844.00419918 -8.9D-03 0.00915 0.00219 0.06822 0.16678 1320.8
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 1.80509 -0.00648
2 Stretch 2 3 1.52752 -0.00763
3 Stretch 2 11 1.08393 -0.00104
4 Stretch 2 12 1.08640 0.00103
5 Stretch 3 4 1.22080 -0.00535
6 Stretch 3 5 1.48363 0.00915
7 Stretch 5 6 1.41801 0.00312
8 Stretch 5 10 1.40104 -0.00436
9 Stretch 6 7 1.40471 -0.00368
10 Stretch 6 13 1.08202 -0.00338
11 Stretch 7 8 1.40816 -0.00341
12 Stretch 8 9 1.40475 0.00170
13 Stretch 8 14 1.09004 -0.00097
14 Stretch 9 10 1.38379 -0.00226
15 Stretch 9 15 1.09035 0.00174
16 Stretch 10 16 1.08157 -0.00032
17 Bend 1 2 3 112.46204 -0.00022
18 Bend 1 2 11 107.80777 0.00152
19 Bend 1 2 12 106.92754 0.00064
20 Bend 2 3 4 115.63585 -0.00328
21 Bend 2 3 5 118.38843 -0.00017
22 Bend 3 2 11 111.59968 -0.00203
23 Bend 3 2 12 108.92207 0.00113
24 Bend 3 5 6 120.32902 0.00160
25 Bend 3 5 10 120.85223 -0.00112
26 Bend 4 3 5 125.90477 0.00348
27 Bend 5 6 7 124.87686 0.00017
28 Bend 5 6 13 116.21305 0.00116
29 Bend 5 10 9 118.91313 0.00036
30 Bend 5 10 16 121.52457 0.00020
31 Bend 6 5 10 118.80774 -0.00047
32 Bend 6 7 8 112.76051 0.00005
33 Bend 7 6 13 118.90399 -0.00132
34 Bend 7 8 9 124.63526 -0.00000
35 Bend 7 8 14 118.54781 -0.00078
36 Bend 8 9 10 120.00390 -0.00010
37 Bend 8 9 15 121.05384 0.00062
38 Bend 9 8 14 116.81155 0.00078
39 Bend 9 10 16 119.54244 -0.00055
40 Bend 10 9 15 118.92965 -0.00051
41 Bend 11 2 12 108.96605 -0.00097
42 Torsion 1 2 3 4 90.28562 0.00019
43 Torsion 1 2 3 5 -92.59557 0.00075
44 Torsion 2 3 5 6 -156.88287 0.00003
45 Torsion 2 3 5 10 21.89552 0.00038
46 Torsion 3 5 6 7 179.19596 -0.00005
47 Torsion 3 5 6 13 0.10779 -0.00027
48 Torsion 3 5 10 9 -178.97830 -0.00001
49 Torsion 3 5 10 16 2.65062 -0.00021
50 Torsion 4 3 2 11 -148.40803 0.00054
51 Torsion 4 3 2 12 -28.06025 -0.00121
52 Torsion 4 3 5 6 19.90989 0.00042
53 Torsion 4 3 5 10 -161.31171 0.00077
54 Torsion 5 3 2 11 28.71077 0.00109
55 Torsion 5 3 2 12 149.05855 -0.00065
56 Torsion 5 6 7 8 -0.12070 0.00007
57 Torsion 5 10 9 8 -0.26686 -0.00001
58 Torsion 5 10 9 15 -178.98880 -0.00018
59 Torsion 6 5 10 9 -0.18164 0.00036
60 Torsion 6 5 10 16 -178.55272 0.00016
61 Torsion 6 7 8 9 -0.36530 0.00030
62 Torsion 6 7 8 14 178.76163 0.00030
63 Torsion 7 6 5 10 0.39282 -0.00039
64 Torsion 7 8 9 10 0.57476 -0.00033
65 Torsion 7 8 9 15 179.26906 -0.00017
66 Torsion 8 7 6 13 178.94483 0.00032
67 Torsion 8 9 10 16 178.13713 0.00020
68 Torsion 10 5 6 13 -178.69535 -0.00060
69 Torsion 10 9 8 14 -178.56593 -0.00031
70 Torsion 14 8 9 15 0.12836 -0.00015
71 Torsion 15 9 10 16 -0.58481 0.00003
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10769E-06
Largest S eigenvalue : 4.82610E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.11D-06 2.70D-06 4.83D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 1324.7
Time prior to 1st pass: 1324.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0043056749 -1.38D+03 1.21D-03 5.36D-03 1350.3
d= 0,ls=0.0,diis 2 -844.0051008292 -7.95D-04 9.49D-04 2.93D-04 1375.9
d= 0,ls=0.0,diis 3 -844.0050403576 6.05D-05 5.38D-04 7.03D-04 1401.5
d= 0,ls=0.0,diis 4 -844.0051364166 -9.61D-05 9.26D-05 3.93D-05 1426.9
d= 0,ls=0.0,diis 5 -844.0051415933 -5.18D-06 1.62D-05 3.49D-06 1452.4
d= 0,ls=0.0,diis 6 -844.0051420592 -4.66D-07 7.56D-06 2.61D-07 1478.5
Total DFT energy = -844.005142059215
One electron energy = -2220.707811387763
Coulomb energy = 928.298482712435
Exchange-Corr. energy = -82.675345214927
Nuclear repulsion energy = 531.079531831040
Numeric. integr. density = 79.999961541311
Total iterative time = 153.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014445D+02
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.899032D+01
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552672 4 O s 97 0.463364 4 O s
105 0.040808 4 O s
Vector 3 Occ=2.000000D+00 E=-1.014023D+01
MO Center= -1.0D+00, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565242 3 C s 68 0.452984 3 C s
76 0.065151 3 C s 72 0.031376 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012639D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565208 2 C s 39 0.453211 2 C s
47 0.073833 2 C s 43 0.027197 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003777D+01
MO Center= 4.4D-01, 5.1D-01, 3.7D-02, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.556971 5 C s 126 0.446040 5 C s
270 0.095848 10 C s 271 0.076769 10 C s
134 0.053998 5 C s 130 0.035453 5 C s
225 -0.027086 8 C s
Vector 6 Occ=2.000000D+00 E=-1.003618D+01
MO Center= 1.1D+00, -6.3D-01, -1.7D-01, r^2= 8.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.556469 10 C s 271 0.445762 10 C s
125 -0.095959 5 C s 126 -0.076888 5 C s
279 0.045672 10 C s 196 -0.041593 7 C s
275 0.037103 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002903D+01
MO Center= 2.5D+00, -6.0D-01, -5.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564531 9 C s 242 0.452361 9 C s
250 0.059143 9 C s 225 0.035700 8 C s
246 0.034001 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001589D+01
MO Center= 3.1D+00, 6.5D-01, -6.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565064 8 C s 213 0.452831 8 C s
221 0.066185 8 C s 225 -0.055484 8 C s
217 0.031431 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001265D+01
MO Center= 1.1D+00, 1.8D+00, -8.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565157 6 C s 155 0.452844 6 C s
163 0.057064 6 C s 159 0.034158 6 C s
167 -0.027145 6 C s 254 -0.026461 9 C s
Vector 10 Occ=2.000000D+00 E=-9.960727D+00
MO Center= 2.5D+00, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565175 7 C s 184 0.453287 7 C s
196 -0.058642 7 C s 192 0.044052 7 C s
188 0.037644 7 C s 254 0.034186 9 C s
225 0.027898 8 C s
Vector 11 Occ=2.000000D+00 E=-9.358555D+00
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612187 1 Cl s 3 0.500756 1 Cl s
2 -0.327282 1 Cl s 1 -0.121774 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.122936D+00
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.808745 1 Cl pz 8 0.765706 1 Cl py
7 0.530167 1 Cl px 12 0.218692 1 Cl pz
11 0.207056 1 Cl py 10 0.143366 1 Cl px
15 0.034761 1 Cl pz 14 0.032895 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.113350D+00
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.924609 1 Cl pz 8 -0.746642 1 Cl py
7 -0.332126 1 Cl px 12 0.249939 1 Cl pz
11 -0.201834 1 Cl py 10 -0.089783 1 Cl px
15 0.039054 1 Cl pz 14 -0.031521 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.113209D+00
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.063529 1 Cl px 8 -0.615174 1 Cl py
10 0.287494 1 Cl px 11 -0.166292 1 Cl py
9 -0.114745 1 Cl pz 13 0.044894 1 Cl px
12 -0.031018 1 Cl pz 14 -0.025976 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.160436D-01
MO Center= -1.5D+00, 1.2D+00, 3.9D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.474315 4 O s 105 0.325237 4 O s
72 0.218185 3 C s 97 -0.162630 4 O s
96 -0.105560 4 O s 76 0.098185 3 C s
68 -0.096901 3 C s 103 -0.088931 4 O py
74 0.074006 3 C py 43 0.067210 2 C s
Vector 16 Occ=2.000000D+00 E=-7.518638D-01
MO Center= -2.0D+00, -1.4D+00, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.586721 1 Cl s 4 -0.328465 1 Cl s
43 0.250434 2 C s 6 0.222784 1 Cl s
3 -0.182136 1 Cl s 2 0.089193 1 Cl s
39 -0.088302 2 C s 22 0.082771 1 Cl s
101 -0.082345 4 O s 105 -0.069418 4 O s
Vector 17 Occ=2.000000D+00 E=-6.995449D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.257320 10 C s 130 0.253984 5 C s
246 0.209715 9 C s 159 0.174371 6 C s
217 0.164371 8 C s 188 0.108910 7 C s
5 -0.108012 1 Cl s 134 0.099329 5 C s
126 -0.095704 5 C s 271 -0.094958 10 C s
Vector 18 Occ=2.000000D+00 E=-6.191737D-01
MO Center= 1.9D-01, -1.4D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.264381 1 Cl s 43 -0.212009 2 C s
72 -0.203130 3 C s 246 0.203614 9 C s
217 0.193360 8 C s 130 -0.176535 5 C s
4 -0.147886 1 Cl s 101 0.138421 4 O s
6 0.125507 1 Cl s 105 0.118897 4 O s
Vector 19 Occ=2.000000D+00 E=-5.862149D-01
MO Center= 3.6D-01, 1.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.248014 6 C s 43 -0.239426 2 C s
5 0.224781 1 Cl s 246 -0.208429 9 C s
130 0.180412 5 C s 4 -0.124941 1 Cl s
6 0.108440 1 Cl s 163 0.101589 6 C s
51 0.097526 2 C s 275 -0.096794 10 C s
Vector 20 Occ=2.000000D+00 E=-5.710478D-01
MO Center= 1.1D+00, 2.6D-01, -8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.252655 10 C s 188 0.232567 7 C s
217 0.211634 8 C s 43 0.197197 2 C s
159 0.164597 6 C s 5 -0.154922 1 Cl s
279 -0.111052 10 C s 271 0.093790 10 C s
130 -0.091539 5 C s 4 0.085975 1 Cl s
Vector 21 Occ=2.000000D+00 E=-4.809045D-01
MO Center= 6.3D-01, 3.3D-01, 6.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.246757 3 C s 217 0.210714 8 C s
159 -0.175436 6 C s 275 -0.148699 10 C s
43 -0.130219 2 C s 131 -0.125851 5 C px
101 -0.116793 4 O s 105 -0.110079 4 O s
76 0.096004 3 C s 73 0.095295 3 C px
Vector 22 Occ=2.000000D+00 E=-4.393716D-01
MO Center= 1.6D+00, 3.5D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.233675 9 C s 188 -0.196771 7 C s
159 0.162772 6 C s 275 -0.162193 10 C s
132 0.139153 5 C py 219 -0.119270 8 C py
340 0.115343 15 H s 250 0.108185 9 C s
217 -0.102712 8 C s 128 0.098009 5 C py
Vector 23 Occ=2.000000D+00 E=-4.022855D-01
MO Center= -3.6D-03, 2.2D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.215680 3 C s 51 -0.174679 2 C s
130 -0.175127 5 C s 188 0.147626 7 C s
105 -0.143985 4 O s 101 -0.140154 4 O s
45 0.132265 2 C py 76 0.120776 3 C s
217 -0.114253 8 C s 103 -0.103980 4 O py
Vector 24 Occ=2.000000D+00 E=-3.794597D-01
MO Center= -1.3D-01, -2.9D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -0.138601 10 C py 51 0.135794 2 C s
45 -0.131633 2 C py 196 0.130818 7 C s
300 0.127630 11 H s 350 0.125268 16 H s
44 0.122554 2 C px 167 -0.120526 6 C s
254 -0.106732 9 C s 131 -0.104595 5 C px
Vector 25 Occ=2.000000D+00 E=-3.389425D-01
MO Center= -1.1D-01, -3.3D-01, 4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181250 2 C px 310 -0.150564 12 H s
40 0.127743 2 C px 16 0.122204 1 Cl px
48 0.120012 2 C px 309 -0.116999 12 H s
350 -0.113704 16 H s 330 -0.105173 14 H s
277 0.101058 10 C py 218 -0.099394 8 C px
Vector 26 Occ=2.000000D+00 E=-3.339030D-01
MO Center= -1.1D+00, -5.4D-01, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.235858 1 Cl py 46 -0.184222 2 C pz
51 -0.164781 2 C s 8 -0.153521 1 Cl py
6 -0.151598 1 Cl s 50 -0.134565 2 C pz
18 0.126757 1 Cl pz 16 0.125216 1 Cl px
196 -0.121964 7 C s 42 -0.121148 2 C pz
Vector 27 Occ=2.000000D+00 E=-3.259601D-01
MO Center= -8.3D-01, 2.4D-01, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.183489 1 Cl pz 102 0.164693 4 O px
74 0.139533 3 C py 105 -0.135283 4 O s
45 -0.134059 2 C py 106 0.124157 4 O px
75 -0.120210 3 C pz 9 -0.118529 1 Cl pz
98 0.116054 4 O px 101 -0.116235 4 O s
Vector 28 Occ=2.000000D+00 E=-3.015125D-01
MO Center= -5.9D-02, 5.6D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.189825 4 O py 105 0.174916 4 O s
73 0.172428 3 C px 188 0.143739 7 C s
99 0.134619 4 O py 107 0.129463 4 O py
69 0.119755 3 C px 101 0.116392 4 O s
131 -0.116097 5 C px 102 -0.094243 4 O px
Vector 29 Occ=2.000000D+00 E=-2.780006D-01
MO Center= 9.3D-01, 3.0D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.172888 9 C px 276 -0.168739 10 C px
225 -0.155118 8 C s 103 -0.132096 4 O py
132 -0.131662 5 C py 160 0.123639 6 C px
243 0.123068 9 C px 272 -0.118713 10 C px
189 -0.107621 7 C px 283 0.103856 10 C s
Vector 30 Occ=2.000000D+00 E=-2.727519D-01
MO Center= 1.6D+00, 5.0D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.205483 9 C py 161 0.190630 6 C py
244 0.143028 9 C py 219 -0.137705 8 C py
340 -0.136546 15 H s 157 0.132483 6 C py
252 0.120904 9 C py 320 0.112560 13 H s
339 -0.108646 15 H s 130 -0.107592 5 C s
Vector 31 Occ=2.000000D+00 E=-2.562598D-01
MO Center= -9.7D-01, 4.2D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.262001 2 C s 104 -0.238148 4 O pz
108 -0.201894 4 O pz 18 -0.189743 1 Cl pz
75 -0.165349 3 C pz 100 -0.162710 4 O pz
225 -0.148361 8 C s 9 0.121001 1 Cl pz
79 -0.112198 3 C pz 21 -0.111342 1 Cl pz
Vector 32 Occ=2.000000D+00 E=-2.341416D-01
MO Center= 1.5D+00, 5.5D-02, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.176198 10 C py 218 0.147507 8 C px
350 -0.141919 16 H s 132 -0.140549 5 C py
161 0.136808 6 C py 330 0.126228 14 H s
273 0.123770 10 C py 349 -0.122454 16 H s
281 0.117966 10 C py 214 0.104688 8 C px
Vector 33 Occ=2.000000D+00 E=-2.098254D-01
MO Center= -3.7D-01, -6.6D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.273827 1 Cl py 16 -0.203498 1 Cl px
80 -0.193746 3 C s 196 -0.190816 7 C s
20 0.186637 1 Cl py 51 0.186671 2 C s
254 0.184618 9 C s 8 -0.169234 1 Cl py
18 -0.149509 1 Cl pz 284 -0.145160 10 C px
Vector 34 Occ=2.000000D+00 E=-2.096879D-01
MO Center= -1.6D+00, -9.7D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.342619 1 Cl pz 80 0.312773 3 C s
17 -0.249365 1 Cl py 21 0.237361 1 Cl pz
51 -0.230983 2 C s 254 -0.229384 9 C s
9 -0.213107 1 Cl pz 82 -0.204421 3 C py
16 -0.174415 1 Cl px 20 -0.168018 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.992399D-01
MO Center= -1.1D+00, -1.0D+00, -1.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.386917 1 Cl px 284 0.365229 10 C px
80 0.313095 3 C s 254 -0.290381 9 C s
255 0.282316 9 C px 19 0.275124 1 Cl px
196 0.264722 7 C s 225 -0.258253 8 C s
167 -0.250084 6 C s 7 -0.241551 1 Cl px
Vector 36 Occ=2.000000D+00 E=-1.765587D-01
MO Center= 2.0D+00, 1.1D+00, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.181167 6 C px 189 -0.169917 7 C px
218 0.159207 8 C px 320 -0.130269 13 H s
156 0.126420 6 C px 185 -0.124930 7 C px
330 0.122171 14 H s 219 -0.117966 8 C py
214 0.110419 8 C px 225 -0.110099 8 C s
Vector 37 Occ=2.000000D+00 E=-1.340646D-01
MO Center= -1.4D+00, 9.0D-01, 3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.267092 4 O px 106 0.257797 4 O px
103 0.203816 4 O py 107 0.195137 4 O py
98 0.185408 4 O px 104 -0.147261 4 O pz
99 0.143064 4 O py 77 -0.139908 3 C px
108 -0.140404 4 O pz 43 0.131268 2 C s
Vector 38 Occ=2.000000D+00 E=-1.045145D-01
MO Center= 1.4D+00, 5.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.208263 5 C pz 249 -0.190040 9 C pz
220 -0.180026 8 C pz 137 0.177798 5 C pz
253 -0.171802 9 C pz 162 0.145568 6 C pz
224 -0.145860 8 C pz 104 -0.138326 4 O pz
129 0.136651 5 C pz 108 -0.131655 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.680473D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.203832 10 C pz 191 0.199779 7 C pz
282 -0.190763 10 C pz 284 -0.186832 10 C px
162 0.179430 6 C pz 80 -0.167627 3 C s
166 0.158396 6 C pz 195 0.156449 7 C pz
274 -0.135925 10 C pz 187 0.132910 7 C pz
Vector 40 Occ=2.000000D+00 E=-6.592248D-03
MO Center= 2.5D+00, 2.1D+00, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.691578 9 C s 80 -0.326242 3 C s
192 0.281663 7 C s 139 -0.268049 5 C px
190 0.265846 7 C py 225 -0.255611 8 C s
283 0.249914 10 C s 194 0.244393 7 C py
188 0.236845 7 C s 140 0.217000 5 C py
Vector 41 Occ=0.000000D+00 E= 5.579535D-02
MO Center= -8.0D-01, 4.7D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.035669 7 C s 22 0.956025 1 Cl s
139 0.555804 5 C px 53 0.529337 2 C py
352 -0.383171 16 H s 284 -0.368947 10 C px
54 0.345282 2 C pz 285 -0.332665 10 C py
254 0.328861 9 C s 24 0.320371 1 Cl py
Vector 42 Occ=0.000000D+00 E= 8.570718D-02
MO Center= -1.2D+00, -1.5D+00, 2.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.620982 2 C s 225 3.806699 8 C s
312 -2.638328 12 H s 196 -2.419589 7 C s
284 -2.351292 10 C px 139 2.204005 5 C px
302 -1.996082 11 H s 254 1.900515 9 C s
342 -1.901376 15 H s 256 -1.813806 9 C py
Vector 43 Occ=0.000000D+00 E= 9.776273D-02
MO Center= 1.8D+00, -2.1D+00, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.378580 5 C px 225 5.106371 8 C s
342 -4.746693 15 H s 80 4.266591 3 C s
255 3.814677 9 C px 138 3.541196 5 C s
167 -3.177244 6 C s 254 -3.184106 9 C s
256 -2.692870 9 C py 140 -2.543514 5 C py
Vector 44 Occ=0.000000D+00 E= 1.069083D-01
MO Center= -1.2D+00, -1.5D+00, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.748861 7 C s 51 -3.687313 2 C s
22 3.572971 1 Cl s 352 -3.126520 16 H s
284 -2.771945 10 C px 312 -2.012872 12 H s
254 1.903259 9 C s 342 1.872793 15 H s
285 -1.826978 10 C py 54 1.786443 2 C pz
Vector 45 Occ=0.000000D+00 E= 1.163937D-01
MO Center= 9.8D-01, -9.9D-01, 7.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.029064 7 C s 312 -3.957308 12 H s
332 -3.715125 14 H s 302 3.425879 11 H s
352 3.387558 16 H s 285 2.819689 10 C py
226 2.763309 8 C px 254 -2.631921 9 C s
52 -2.364578 2 C px 51 -1.958983 2 C s
Vector 46 Occ=0.000000D+00 E= 1.293601D-01
MO Center= 2.5D+00, -7.2D-01, 8.5D-04, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.756281 3 C s 225 7.853748 8 C s
226 -7.840046 8 C px 332 7.353999 14 H s
138 7.181460 5 C s 51 -6.520295 2 C s
254 -5.614339 9 C s 342 -5.476465 15 H s
255 4.844184 9 C px 196 -4.786821 7 C s
Vector 47 Occ=0.000000D+00 E= 1.327206D-01
MO Center= -4.5D-02, 2.7D+00, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.956617 9 C s 80 -12.729443 3 C s
139 -10.524886 5 C px 322 7.779770 13 H s
284 -7.568982 10 C px 196 -7.492556 7 C s
168 6.443124 6 C px 169 -5.817191 6 C py
140 5.723793 5 C py 81 -5.298529 3 C px
Vector 48 Occ=0.000000D+00 E= 1.427445D-01
MO Center= 1.5D+00, 3.2D-01, -3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.004767 9 C s 80 -3.400357 3 C s
168 2.822467 6 C px 322 2.567139 13 H s
196 -2.502379 7 C s 140 2.267670 5 C py
352 -2.261432 16 H s 255 -2.058826 9 C px
226 1.978642 8 C px 342 1.934408 15 H s
Vector 49 Occ=0.000000D+00 E= 1.457070D-01
MO Center= 8.1D-01, -8.4D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.776621 16 H s 225 7.502478 8 C s
256 -5.798048 9 C py 342 -5.469397 15 H s
283 -5.362921 10 C s 285 4.946992 10 C py
302 -4.776811 11 H s 226 -3.643693 8 C px
168 -3.609572 6 C px 332 3.600082 14 H s
Vector 50 Occ=0.000000D+00 E= 1.611540D-01
MO Center= -8.0D-01, -1.3D+00, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.519383 8 C s 283 -6.724425 10 C s
256 -5.287091 9 C py 352 5.198095 16 H s
254 -4.370489 9 C s 342 -4.095106 15 H s
51 -3.508660 2 C s 22 3.033592 1 Cl s
285 2.960857 10 C py 140 -2.176897 5 C py
Vector 51 Occ=0.000000D+00 E= 1.633930D-01
MO Center= -1.0D+00, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.989661 2 C s 80 -9.236455 3 C s
82 6.514949 3 C py 283 -5.888379 10 C s
256 -5.491572 9 C py 138 -4.974906 5 C s
196 4.975916 7 C s 285 4.855216 10 C py
53 4.121533 2 C py 322 -4.087783 13 H s
Vector 52 Occ=0.000000D+00 E= 1.671414D-01
MO Center= -2.1D-01, -7.2D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.499736 8 C s 283 -8.513217 10 C s
254 -7.695122 9 C s 139 7.652359 5 C px
51 6.088927 2 C s 138 5.211212 5 C s
196 -4.931067 7 C s 256 -4.599424 9 C py
54 -4.570391 2 C pz 167 -4.491304 6 C s
Vector 53 Occ=0.000000D+00 E= 1.773093D-01
MO Center= -1.6D+00, -4.7D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.003788 7 C s 284 7.282763 10 C px
225 -6.972694 8 C s 51 -6.632681 2 C s
168 -4.925179 6 C px 283 4.468166 10 C s
254 -4.104817 9 C s 82 -4.072353 3 C py
138 -3.911168 5 C s 139 -3.395387 5 C px
Vector 54 Occ=0.000000D+00 E= 1.848811D-01
MO Center= 7.9D-03, 2.8D-01, 3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.129623 7 C s 254 -18.242358 9 C s
80 12.292685 3 C s 284 10.698353 10 C px
140 -10.411513 5 C py 168 -9.677746 6 C px
225 -8.551429 8 C s 255 7.327602 9 C px
283 6.412687 10 C s 139 6.350226 5 C px
Vector 55 Occ=0.000000D+00 E= 1.891871D-01
MO Center= -3.3D-01, -3.6D-01, 7.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.843392 9 C s 80 4.650497 3 C s
139 3.310025 5 C px 283 -3.286102 10 C s
196 -3.249636 7 C s 312 3.220601 12 H s
138 3.079753 5 C s 81 2.334274 3 C px
284 2.345516 10 C px 22 -2.074160 1 Cl s
Vector 56 Occ=0.000000D+00 E= 1.965481D-01
MO Center= 1.1D-01, -5.3D-01, -6.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 18.805425 5 C px 80 17.597253 3 C s
138 15.141665 5 C s 225 15.210869 8 C s
196 -14.998046 7 C s 254 -14.687150 9 C s
51 10.663209 2 C s 167 -8.550509 6 C s
283 -8.048937 10 C s 285 -7.358454 10 C py
Vector 57 Occ=0.000000D+00 E= 2.038711D-01
MO Center= 1.6D+00, 1.8D-01, 1.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 19.804009 7 C s 225 -17.193246 8 C s
284 11.859164 10 C px 283 10.303560 10 C s
254 -7.398108 9 C s 140 -7.116995 5 C py
138 -6.519980 5 C s 255 6.366831 9 C px
80 5.869115 3 C s 168 -5.267738 6 C px
Vector 58 Occ=0.000000D+00 E= 2.087880D-01
MO Center= 1.9D+00, -1.1D+00, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.482809 2 C s 139 11.957034 5 C px
167 -10.410956 6 C s 255 10.362560 9 C px
140 -7.154795 5 C py 254 -7.171755 9 C s
342 -6.716389 15 H s 81 6.516550 3 C px
80 6.336422 3 C s 227 6.046406 8 C py
Vector 59 Occ=0.000000D+00 E= 2.132674D-01
MO Center= 2.7D-01, 6.8D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.477646 2 C s 139 12.909849 5 C px
167 -11.189416 6 C s 81 10.433305 3 C px
284 7.461109 10 C px 254 -7.200322 9 C s
83 -6.971053 3 C pz 255 6.829372 9 C px
54 -6.057919 2 C pz 22 -5.869955 1 Cl s
Vector 60 Occ=0.000000D+00 E= 2.176037D-01
MO Center= 4.8D-01, -6.1D-01, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.939897 8 C s 51 -19.151666 2 C s
138 15.288547 5 C s 80 12.145385 3 C s
283 -8.824539 10 C s 256 -8.389987 9 C py
196 -8.166659 7 C s 254 -7.177161 9 C s
81 -6.834682 3 C px 226 -6.510595 8 C px
Vector 61 Occ=0.000000D+00 E= 2.199176D-01
MO Center= -1.1D+00, -4.2D-01, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -16.250290 9 C s 196 15.042990 7 C s
284 7.080046 10 C px 352 6.045265 16 H s
283 -5.989393 10 C s 140 -5.926680 5 C py
312 5.521432 12 H s 52 5.015646 2 C px
256 -4.820473 9 C py 227 -4.308923 8 C py
Vector 62 Occ=0.000000D+00 E= 2.251631D-01
MO Center= -3.2D-01, 8.9D-02, 7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 11.352550 10 C s 284 9.669007 10 C px
256 9.103936 9 C py 227 8.900888 8 C py
225 -8.519431 8 C s 255 8.244410 9 C px
80 7.653675 3 C s 312 6.343815 12 H s
285 -6.120415 10 C py 51 -6.070047 2 C s
Vector 63 Occ=0.000000D+00 E= 2.306070D-01
MO Center= 8.8D-01, -1.4D+00, 8.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.677946 8 C s 256 -12.656475 9 C py
283 -11.451892 10 C s 285 9.055791 10 C py
51 -7.619226 2 C s 80 -7.314227 3 C s
302 7.298147 11 H s 342 -6.895312 15 H s
284 -6.537250 10 C px 227 -5.884138 8 C py
Vector 64 Occ=0.000000D+00 E= 2.359017D-01
MO Center= 1.7D-01, -5.3D-01, -5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 16.391531 5 C px 80 14.725588 3 C s
254 -12.149471 9 C s 81 11.379882 3 C px
285 -11.077397 10 C py 196 -10.677091 7 C s
255 9.298738 9 C px 167 -8.867994 6 C s
22 8.686627 1 Cl s 53 8.196956 2 C py
Vector 65 Occ=0.000000D+00 E= 2.440817D-01
MO Center= 1.2D+00, 4.3D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.494782 9 C s 80 19.478101 3 C s
284 14.916605 10 C px 196 13.043695 7 C s
51 -12.965038 2 C s 225 -8.887843 8 C s
255 7.090725 9 C px 139 6.664325 5 C px
168 -6.608934 6 C px 140 -6.057747 5 C py
Vector 66 Occ=0.000000D+00 E= 2.469692D-01
MO Center= 1.6D+00, -3.2D-01, 2.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.675083 2 C s 80 -16.753245 3 C s
138 -13.693345 5 C s 225 -11.909120 8 C s
226 11.668891 8 C px 196 10.337442 7 C s
254 8.050829 9 C s 332 -7.755040 14 H s
352 6.470690 16 H s 255 -6.437795 9 C px
Vector 67 Occ=0.000000D+00 E= 2.525482D-01
MO Center= 6.3D-02, 1.9D+00, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 32.722464 9 C s 51 -22.556884 2 C s
139 -20.462915 5 C px 80 -17.694401 3 C s
225 -15.661300 8 C s 167 14.372211 6 C s
196 -14.072224 7 C s 168 13.350055 6 C px
140 12.374918 5 C py 283 11.932362 10 C s
Vector 68 Occ=0.000000D+00 E= 2.576337D-01
MO Center= 1.8D+00, 1.1D+00, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.011948 2 C s 168 22.731883 6 C px
225 -19.291346 8 C s 81 16.902104 3 C px
197 16.961306 7 C px 82 14.996672 3 C py
196 -14.217064 7 C s 169 12.187112 6 C py
227 -10.811328 8 C py 198 -9.516549 7 C py
Vector 69 Occ=0.000000D+00 E= 2.618031D-01
MO Center= 1.6D+00, 5.1D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.689731 7 C s 168 -6.180693 6 C px
169 -5.117992 6 C py 197 -5.064921 7 C px
167 -4.352899 6 C s 199 3.888922 7 C pz
284 3.717096 10 C px 82 -3.600168 3 C py
225 3.589963 8 C s 51 -3.500923 2 C s
Vector 70 Occ=0.000000D+00 E= 2.662505D-01
MO Center= 8.9D-01, 4.5D-01, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.150854 9 C s 285 5.588877 10 C py
352 4.675031 16 H s 80 -4.246095 3 C s
225 -4.020836 8 C s 196 -3.965730 7 C s
168 3.856594 6 C px 256 -3.723897 9 C py
52 -3.593462 2 C px 139 -3.418356 5 C px
Vector 71 Occ=0.000000D+00 E= 2.702963D-01
MO Center= 1.1D+00, 8.7D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.071986 9 C s 139 -7.198294 5 C px
169 -6.669625 6 C py 22 -6.335579 1 Cl s
322 6.194149 13 H s 140 5.371478 5 C py
82 -4.626852 3 C py 168 4.260721 6 C px
227 4.118856 8 C py 80 -3.370772 3 C s
Vector 72 Occ=0.000000D+00 E= 2.735006D-01
MO Center= 7.6D-01, 3.5D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.630361 8 C s 284 -6.031026 10 C px
80 -5.563859 3 C s 283 -5.425190 10 C s
22 5.384488 1 Cl s 141 3.663328 5 C pz
285 -3.360299 10 C py 352 -3.324094 16 H s
82 3.221683 3 C py 83 -3.053265 3 C pz
Vector 73 Occ=0.000000D+00 E= 2.787758D-01
MO Center= 2.0D+00, 2.5D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.258642 8 C s 51 -18.081472 2 C s
168 -9.688711 6 C px 197 -9.482768 7 C px
81 -8.980437 3 C px 82 -8.358865 3 C py
352 -8.098334 16 H s 255 -6.858503 9 C px
342 5.877037 15 H s 139 -4.831059 5 C px
Vector 74 Occ=0.000000D+00 E= 2.861643D-01
MO Center= 1.1D+00, -5.2D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.602105 3 C s 254 -10.473276 9 C s
51 -10.134166 2 C s 138 8.670467 5 C s
225 -8.479696 8 C s 285 -7.949676 10 C py
168 7.836063 6 C px 227 -6.542289 8 C py
256 6.567938 9 C py 352 -6.512025 16 H s
Vector 75 Occ=0.000000D+00 E= 2.901097D-01
MO Center= 9.0D-01, 5.0D-01, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 15.933524 8 C py 225 -14.202434 8 C s
196 -14.011415 7 C s 255 13.540266 9 C px
283 12.743962 10 C s 284 11.614103 10 C px
254 10.445088 9 C s 80 7.370667 3 C s
256 7.305060 9 C py 22 6.621098 1 Cl s
Vector 76 Occ=0.000000D+00 E= 2.986767D-01
MO Center= 7.1D-01, 8.8D-01, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.112479 2 C s 225 -16.474742 8 C s
254 10.186477 9 C s 80 -8.660389 3 C s
22 -8.334501 1 Cl s 138 -8.193336 5 C s
283 6.983803 10 C s 83 -6.266500 3 C pz
140 6.267792 5 C py 256 4.968534 9 C py
Vector 77 Occ=0.000000D+00 E= 3.095967D-01
MO Center= 4.4D-01, 3.4D-02, 9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -29.610299 9 C s 51 28.056917 2 C s
283 -16.877459 10 C s 81 16.262468 3 C px
139 16.060786 5 C px 227 -14.850338 8 C py
285 -13.821053 10 C py 80 13.288998 3 C s
225 12.290376 8 C s 352 -10.256256 16 H s
Vector 78 Occ=0.000000D+00 E= 3.173504D-01
MO Center= 2.1D-01, 4.1D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 34.650062 8 C s 80 -30.699667 3 C s
283 -21.885228 10 C s 51 18.702082 2 C s
196 18.087427 7 C s 82 15.725934 3 C py
256 -14.724302 9 C py 138 -14.163681 5 C s
22 11.557086 1 Cl s 167 -11.355581 6 C s
Vector 79 Occ=0.000000D+00 E= 3.220834D-01
MO Center= 1.9D-01, -2.1D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 42.058542 9 C s 51 37.767820 2 C s
80 -32.322894 3 C s 225 -27.920367 8 C s
138 -20.301236 5 C s 140 17.733089 5 C py
196 -15.255865 7 C s 283 14.434543 10 C s
168 13.473722 6 C px 226 9.924464 8 C px
Vector 80 Occ=0.000000D+00 E= 3.280809D-01
MO Center= 1.3D+00, 9.6D-01, 3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -57.398603 8 C s 196 54.176753 7 C s
51 -40.013273 2 C s 283 31.308600 10 C s
167 25.830501 6 C s 81 -15.066189 3 C px
82 -14.637799 3 C py 138 -14.363953 5 C s
139 -13.500222 5 C px 198 -12.367845 7 C py
Vector 81 Occ=0.000000D+00 E= 3.334157D-01
MO Center= 1.3D+00, 6.0D-01, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 54.271517 9 C s 196 -39.512086 7 C s
283 37.496689 10 C s 227 34.082260 8 C py
225 -31.265918 8 C s 256 21.625803 9 C py
255 19.198533 9 C px 139 -14.796826 5 C px
51 -12.475974 2 C s 197 -10.775525 7 C px
Vector 82 Occ=0.000000D+00 E= 3.391421D-01
MO Center= 5.7D-01, 7.6D-02, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 27.489239 8 C py 80 26.238878 3 C s
255 24.930338 9 C px 167 -21.906131 6 C s
196 -17.830097 7 C s 283 15.242235 10 C s
197 -14.195734 7 C px 139 13.722475 5 C px
284 13.234127 10 C px 256 11.989563 9 C py
Vector 83 Occ=0.000000D+00 E= 3.487314D-01
MO Center= 9.6D-01, 3.6D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 41.629616 5 C px 254 -40.950397 9 C s
225 36.013307 8 C s 80 33.370527 3 C s
138 31.333088 5 C s 283 -24.605612 10 C s
196 -19.775524 7 C s 51 12.478348 2 C s
167 -12.278843 6 C s 256 -11.594825 9 C py
Vector 84 Occ=0.000000D+00 E= 3.533539D-01
MO Center= 1.5D+00, 3.1D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 46.789563 8 C py 255 44.303120 9 C px
167 -42.315280 6 C s 80 38.307094 3 C s
283 35.663278 10 C s 284 33.469881 10 C px
139 31.123245 5 C px 197 -26.794253 7 C px
256 21.148733 9 C py 225 -20.933201 8 C s
Vector 85 Occ=0.000000D+00 E= 3.599547D-01
MO Center= 1.0D+00, 9.9D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 68.471100 7 C s 225 -46.939176 8 C s
284 46.848948 10 C px 283 41.374573 10 C s
168 -40.854983 6 C px 167 -38.073170 6 C s
255 34.184959 9 C px 197 -33.567581 7 C px
138 -32.093810 5 C s 227 31.269502 8 C py
Vector 86 Occ=0.000000D+00 E= 3.683864D-01
MO Center= 8.9D-01, 2.9D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 29.871412 6 C s 227 -29.126440 8 C py
168 25.434280 6 C px 284 -25.294918 10 C px
197 23.101538 7 C px 255 -23.008618 9 C px
283 -22.115058 10 C s 256 -18.325488 9 C py
140 12.909129 5 C py 169 12.890391 6 C py
Vector 87 Occ=0.000000D+00 E= 3.823634D-01
MO Center= 7.8D-01, 1.2D+00, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 58.817973 6 C px 197 45.208650 7 C px
227 -42.103542 8 C py 80 37.869498 3 C s
196 -36.905748 7 C s 169 34.844092 6 C py
254 -34.489848 9 C s 51 30.370611 2 C s
225 -29.832705 8 C s 138 27.913260 5 C s
Vector 88 Occ=0.000000D+00 E= 4.000231D-01
MO Center= -8.0D-01, -2.9D-02, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 68.514521 2 C s 227 -25.675827 8 C py
168 22.940195 6 C px 225 -21.674620 8 C s
197 19.130671 7 C px 22 -17.816930 1 Cl s
255 -17.856575 9 C px 80 -16.436641 3 C s
81 15.863382 3 C px 198 -14.815633 7 C py
Vector 89 Occ=0.000000D+00 E= 4.017423D-01
MO Center= 6.0D-01, -2.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 50.237352 7 C s 168 -32.313025 6 C px
284 22.671801 10 C px 197 -21.796948 7 C px
140 -19.386930 5 C py 138 -16.993115 5 C s
167 -16.361384 6 C s 169 -14.748817 6 C py
227 13.220854 8 C py 255 12.937721 9 C px
Vector 90 Occ=0.000000D+00 E= 4.127624D-01
MO Center= 1.3D-02, 3.0D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.160228 2 C s 80 -16.035100 3 C s
196 12.266913 7 C s 138 -10.319577 5 C s
255 -9.528560 9 C px 284 -8.810616 10 C px
22 -7.481674 1 Cl s 342 7.219125 15 H s
168 -6.720010 6 C px 256 6.435060 9 C py
Vector 91 Occ=0.000000D+00 E= 4.157103D-01
MO Center= -3.0D-01, 1.2D+00, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.845056 2 C s 80 -33.438835 3 C s
254 22.369727 9 C s 138 -16.108310 5 C s
82 14.575304 3 C py 284 -13.917382 10 C px
285 11.776479 10 C py 168 11.500341 6 C px
256 -11.184977 9 C py 255 -8.115900 9 C px
Vector 92 Occ=0.000000D+00 E= 4.190860D-01
MO Center= 2.5D+00, 2.7D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 24.732481 7 C s 80 -20.787164 3 C s
51 -18.021414 2 C s 138 -16.495611 5 C s
139 -16.481160 5 C px 226 15.891303 8 C px
168 -15.624937 6 C px 169 -13.441044 6 C py
283 13.487998 10 C s 254 12.734694 9 C s
Vector 93 Occ=0.000000D+00 E= 4.304506D-01
MO Center= -1.9D-01, 8.5D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 33.635542 7 C s 254 -27.082650 9 C s
168 -21.190293 6 C px 140 -17.738693 5 C py
225 14.591766 8 C s 139 14.392405 5 C px
256 -10.020251 9 C py 167 -9.510471 6 C s
283 -7.666131 10 C s 285 6.463278 10 C py
Vector 94 Occ=0.000000D+00 E= 4.429203D-01
MO Center= -1.2D-02, 5.4D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.911226 8 C s 254 -13.228339 9 C s
283 -12.711806 10 C s 82 11.705886 3 C py
256 -9.515517 9 C py 139 9.201007 5 C px
51 9.087402 2 C s 140 -7.868538 5 C py
167 -5.946937 6 C s 227 -5.513648 8 C py
Vector 95 Occ=0.000000D+00 E= 4.513779D-01
MO Center= -8.6D-01, 7.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.096869 2 C s 139 15.446377 5 C px
167 -14.115896 6 C s 80 13.940541 3 C s
285 -13.308455 10 C py 284 13.006796 10 C px
81 11.930150 3 C px 254 -11.864248 9 C s
256 10.312400 9 C py 83 -8.891325 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.680705D-01
MO Center= -3.3D-01, 4.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 22.713892 6 C px 225 -21.790946 8 C s
51 19.662499 2 C s 254 19.044169 9 C s
196 -15.258194 7 C s 140 13.995875 5 C py
80 -13.703419 3 C s 167 12.046308 6 C s
226 10.241090 8 C px 197 9.506641 7 C px
Vector 97 Occ=0.000000D+00 E= 4.831521D-01
MO Center= -2.1D-01, 4.9D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.861788 8 C s 80 -25.260357 3 C s
168 -24.297454 6 C px 196 21.168949 7 C s
167 -14.064101 6 C s 226 -12.843319 8 C px
140 -12.716643 5 C py 138 -12.296169 5 C s
197 -11.400031 7 C px 283 -11.311430 10 C s
Vector 98 Occ=0.000000D+00 E= 4.940944D-01
MO Center= -6.4D-01, -1.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 15.942222 6 C px 167 15.764903 6 C s
225 -14.520305 8 C s 255 -10.775986 9 C px
227 -10.645324 8 C py 197 9.860210 7 C px
285 7.474139 10 C py 139 -7.122913 5 C px
169 6.897745 6 C py 51 -6.716085 2 C s
Vector 99 Occ=0.000000D+00 E= 4.968541D-01
MO Center= 9.1D-01, -7.1D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.030457 2 C s 167 -11.610545 6 C s
284 11.071344 10 C px 196 8.875051 7 C s
81 8.603781 3 C px 254 -7.770460 9 C s
168 -6.339764 6 C px 138 -6.307272 5 C s
140 -6.024203 5 C py 22 -5.463563 1 Cl s
Vector 100 Occ=0.000000D+00 E= 5.077873D-01
MO Center= -4.4D-01, -3.8D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.120903 3 C s 51 10.734068 2 C s
285 -9.965798 10 C py 254 -8.431241 9 C s
352 -7.659522 16 H s 81 7.603292 3 C px
168 6.822671 6 C px 225 -5.502227 8 C s
284 5.049405 10 C px 22 -4.827925 1 Cl s
Vector 101 Occ=0.000000D+00 E= 5.164662D-01
MO Center= -1.6D+00, -8.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.897588 3 C s 167 -11.358925 6 C s
196 -10.838064 7 C s 227 10.755392 8 C py
255 10.230286 9 C px 139 9.456949 5 C px
81 7.885223 3 C px 285 -6.689053 10 C py
76 6.380807 3 C s 284 6.171050 10 C px
Vector 102 Occ=0.000000D+00 E= 5.288739D-01
MO Center= 2.6D-01, 7.9D-03, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.988902 9 C s 168 12.971529 6 C px
284 -12.838564 10 C px 255 -12.684465 9 C px
196 -12.350510 7 C s 167 12.034780 6 C s
80 -11.876502 3 C s 140 11.468442 5 C py
139 -11.342400 5 C px 227 -8.934409 8 C py
Vector 103 Occ=0.000000D+00 E= 5.417825D-01
MO Center= -6.3D-01, -3.0D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.025109 7 C s 51 13.457195 2 C s
167 -11.268205 6 C s 284 9.845233 10 C px
254 -8.622803 9 C s 140 -8.229677 5 C py
138 -7.170022 5 C s 168 -6.959723 6 C px
82 6.901173 3 C py 225 -6.604350 8 C s
Vector 104 Occ=0.000000D+00 E= 5.575584D-01
MO Center= 6.4D-01, -3.3D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 26.008721 3 C s 254 -24.525910 9 C s
138 22.986933 5 C s 139 20.794820 5 C px
225 16.839979 8 C s 283 -13.879988 10 C s
196 -13.083617 7 C s 169 11.304710 6 C py
197 8.678961 7 C px 256 -8.611245 9 C py
Vector 105 Occ=0.000000D+00 E= 5.585029D-01
MO Center= -1.5D+00, -8.6D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.840107 2 C s 196 -10.673423 7 C s
139 8.337235 5 C px 81 7.796062 3 C px
168 7.280572 6 C px 82 6.964279 3 C py
47 -6.755119 2 C s 53 4.825201 2 C py
169 4.276467 6 C py 109 3.828573 4 O s
Vector 106 Occ=0.000000D+00 E= 5.657816D-01
MO Center= -3.8D-01, -1.3D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.554222 6 C s 196 -7.272837 7 C s
197 6.490210 7 C px 140 6.385241 5 C py
168 6.257923 6 C px 138 5.885780 5 C s
284 -5.118057 10 C px 227 -5.053986 8 C py
82 -5.017063 3 C py 352 -4.042538 16 H s
Vector 107 Occ=0.000000D+00 E= 5.791160D-01
MO Center= -3.0D-01, -6.3D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.534453 9 C s 80 -11.283032 3 C s
139 -9.090736 5 C px 283 7.911553 10 C s
227 7.123149 8 C py 138 -6.962691 5 C s
197 -5.031057 7 C px 279 4.844681 10 C s
134 4.730513 5 C s 169 -4.734113 6 C py
Vector 108 Occ=0.000000D+00 E= 5.811959D-01
MO Center= 4.1D-01, 1.6D-01, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.415197 2 C s 163 6.829389 6 C s
196 -6.394759 7 C s 254 5.438623 9 C s
168 5.053159 6 C px 225 -4.589123 8 C s
250 -4.410819 9 C s 76 3.783859 3 C s
134 3.764372 5 C s 82 3.679797 3 C py
Vector 109 Occ=0.000000D+00 E= 5.898576D-01
MO Center= -7.6D-01, -5.7D-01, -7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.300520 7 C s 139 -9.606321 5 C px
138 -5.995575 5 C s 225 -5.129813 8 C s
82 -4.867723 3 C py 22 -4.268038 1 Cl s
168 -4.258058 6 C px 51 -3.775752 2 C s
250 3.308304 9 C s 76 -3.289055 3 C s
Vector 110 Occ=0.000000D+00 E= 6.010061D-01
MO Center= -2.8D-01, -6.2D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.292255 2 C s 284 -7.845775 10 C px
254 7.321145 9 C s 22 -7.166082 1 Cl s
255 -6.463454 9 C px 80 -6.001411 3 C s
167 5.292392 6 C s 81 -5.027061 3 C px
279 -4.896454 10 C s 225 4.369624 8 C s
Vector 111 Occ=0.000000D+00 E= 6.126837D-01
MO Center= 2.8D-01, -3.5D-01, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.900616 3 C s 284 17.152903 10 C px
255 12.744861 9 C px 283 12.627456 10 C s
225 -11.368260 8 C s 167 -10.737146 6 C s
227 10.558087 8 C py 254 -10.392438 9 C s
168 -9.789341 6 C px 51 -8.895742 2 C s
Vector 112 Occ=0.000000D+00 E= 6.188789D-01
MO Center= -7.0D-01, -6.3D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -13.406895 8 C py 168 12.934716 6 C px
283 -12.735750 10 C s 255 -12.503585 9 C px
167 9.770127 6 C s 197 9.230776 7 C px
284 -8.889899 10 C px 256 -7.533333 9 C py
80 -7.478048 3 C s 225 7.222079 8 C s
Vector 113 Occ=0.000000D+00 E= 6.242138D-01
MO Center= 8.9D-01, 5.8D-03, 9.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.595160 7 C s 22 7.383616 1 Cl s
279 -7.271556 10 C s 51 -7.121697 2 C s
227 -6.249532 8 C py 225 -6.007723 8 C s
76 5.710874 3 C s 255 -4.403945 9 C px
254 -4.358330 9 C s 80 -4.042400 3 C s
Vector 114 Occ=0.000000D+00 E= 6.392132D-01
MO Center= 5.9D-01, -2.1D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 20.786928 10 C s 225 -16.352809 8 C s
168 -15.320972 6 C px 196 15.156200 7 C s
227 12.999407 8 C py 51 -12.334513 2 C s
256 12.134919 9 C py 255 11.213041 9 C px
197 -10.952081 7 C px 284 10.543748 10 C px
Vector 115 Occ=0.000000D+00 E= 6.469045D-01
MO Center= -8.1D-01, -3.8D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.472713 8 C s 167 -9.758169 6 C s
80 -7.858271 3 C s 168 -7.061517 6 C px
197 -6.443587 7 C px 169 -5.997484 6 C py
22 5.876449 1 Cl s 138 -5.197071 5 C s
279 5.187145 10 C s 51 4.512958 2 C s
Vector 116 Occ=0.000000D+00 E= 6.503738D-01
MO Center= 1.4D+00, 6.8D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.044160 3 C s 254 -15.033996 9 C s
284 14.487229 10 C px 139 13.011724 5 C px
167 -11.899010 6 C s 283 11.638410 10 C s
168 -11.541723 6 C px 255 11.137773 9 C px
196 10.848944 7 C s 285 -10.408268 10 C py
Vector 117 Occ=0.000000D+00 E= 6.644246D-01
MO Center= 1.2D+00, 8.5D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.596662 7 C s 167 -10.638207 6 C s
284 10.640324 10 C px 254 -10.262003 9 C s
140 -8.421458 5 C py 168 -7.588450 6 C px
80 7.488422 3 C s 225 -7.341389 8 C s
256 7.359529 9 C py 221 -7.003032 8 C s
Vector 118 Occ=0.000000D+00 E= 6.749395D-01
MO Center= 1.1D+00, -2.9D-01, 7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.788787 8 C s 47 7.012400 2 C s
51 -6.454997 2 C s 227 6.322103 8 C py
22 -5.201523 1 Cl s 168 -5.181607 6 C px
197 -4.914861 7 C px 167 -4.059399 6 C s
81 -3.974931 3 C px 82 -3.861382 3 C py
Vector 119 Occ=0.000000D+00 E= 6.786544D-01
MO Center= 6.4D-01, 2.0D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.378077 2 C s 196 -19.711897 7 C s
168 18.835459 6 C px 254 16.902536 9 C s
80 -15.671935 3 C s 284 -13.759604 10 C px
140 12.723712 5 C py 197 11.989662 7 C px
255 -11.662641 9 C px 227 -11.509574 8 C py
Vector 120 Occ=0.000000D+00 E= 6.828258D-01
MO Center= 3.1D-01, 5.0D-02, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.097793 5 C px 51 13.404635 2 C s
80 13.206465 3 C s 254 -13.253473 9 C s
138 9.387153 5 C s 279 -7.485137 10 C s
169 6.542308 6 C py 285 -6.171522 10 C py
81 6.097699 3 C px 250 6.106678 9 C s
Vector 121 Occ=0.000000D+00 E= 6.868668D-01
MO Center= 1.1D-01, 6.1D-02, 2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.719940 8 C s 284 -14.541213 10 C px
283 -13.212952 10 C s 256 -10.380404 9 C py
167 9.732786 6 C s 51 -8.818842 2 C s
227 -8.801223 8 C py 255 -8.748517 9 C px
47 8.122871 2 C s 80 -6.929058 3 C s
Vector 122 Occ=0.000000D+00 E= 7.043036D-01
MO Center= 1.4D+00, 4.7D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.580817 8 C s 196 -11.783981 7 C s
284 -8.265607 10 C px 254 6.567272 9 C s
283 -6.015622 10 C s 138 4.676326 5 C s
80 -4.252920 3 C s 47 3.894450 2 C s
22 -2.995302 1 Cl s 256 -2.800655 9 C py
Vector 123 Occ=0.000000D+00 E= 7.108977D-01
MO Center= -6.5D-01, -7.1D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.762018 3 C s 254 -18.592909 9 C s
284 10.664377 10 C px 6 8.158617 1 Cl s
139 7.278673 5 C px 140 -7.181790 5 C py
255 7.060245 9 C px 51 -6.911501 2 C s
196 6.941265 7 C s 138 6.714267 5 C s
Vector 124 Occ=0.000000D+00 E= 7.212778D-01
MO Center= 9.9D-01, 9.5D-01, -2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.081703 8 C s 196 -8.148823 7 C s
284 -7.257167 10 C px 283 -6.711229 10 C s
51 -5.077579 2 C s 138 4.483156 5 C s
255 -4.247608 9 C px 256 -3.686386 9 C py
80 -3.261495 3 C s 76 -2.647369 3 C s
Vector 125 Occ=0.000000D+00 E= 7.250142D-01
MO Center= 1.1D+00, 8.2D-02, 4.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.200022 3 C s 227 -6.580509 8 C py
254 -5.786487 9 C s 51 5.742746 2 C s
283 -5.522616 10 C s 255 -4.842964 9 C px
196 3.883514 7 C s 197 3.814239 7 C px
6 -3.739010 1 Cl s 139 3.281783 5 C px
Vector 126 Occ=0.000000D+00 E= 7.297480D-01
MO Center= 2.1D+00, 1.3D+00, -2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.542733 8 C s 51 15.375684 2 C s
192 -9.673474 7 C s 255 8.877994 9 C px
82 8.462983 3 C py 81 8.396158 3 C px
283 7.342959 10 C s 76 -6.716258 3 C s
140 -6.055956 5 C py 284 5.856111 10 C px
Vector 127 Occ=0.000000D+00 E= 7.493460D-01
MO Center= -4.0D-02, -6.6D-01, 6.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.631725 2 C s 80 -22.663463 3 C s
284 -17.608629 10 C px 254 15.161788 9 C s
255 -14.988504 9 C px 76 -13.654689 3 C s
168 13.461893 6 C px 227 -12.618748 8 C py
140 10.518184 5 C py 47 10.181367 2 C s
Vector 128 Occ=0.000000D+00 E= 7.577563D-01
MO Center= 7.3D-01, 4.3D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.848992 6 C px 51 10.245547 2 C s
196 -10.190057 7 C s 279 8.822262 10 C s
197 8.569663 7 C px 250 -8.598736 9 C s
80 8.203980 3 C s 225 -7.951178 8 C s
169 7.716187 6 C py 81 7.292968 3 C px
Vector 129 Occ=0.000000D+00 E= 7.654388D-01
MO Center= 1.2D+00, -7.1D-02, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.114798 2 C s 80 -13.946384 3 C s
227 -11.686382 8 C py 196 10.069534 7 C s
138 -9.643378 5 C s 255 -9.501265 9 C px
197 6.808163 7 C px 168 6.614710 6 C px
82 6.087252 3 C py 284 -6.100092 10 C px
Vector 130 Occ=0.000000D+00 E= 7.699259D-01
MO Center= 1.0D+00, 6.5D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.793882 8 C s 196 -8.876021 7 C s
76 7.202843 3 C s 250 6.973405 9 C s
167 -6.701338 6 C s 227 6.407297 8 C py
139 5.878513 5 C px 197 -5.334386 7 C px
283 -5.280610 10 C s 256 -5.238570 9 C py
Vector 131 Occ=0.000000D+00 E= 7.778425D-01
MO Center= 6.4D-01, 1.4D-01, 3.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.597613 3 C s 254 -18.097235 9 C s
139 17.477534 5 C px 138 13.222087 5 C s
285 -13.177373 10 C py 196 -12.835366 7 C s
163 10.223492 6 C s 167 -9.680382 6 C s
51 8.611685 2 C s 81 8.644375 3 C px
Vector 132 Occ=0.000000D+00 E= 7.892259D-01
MO Center= 2.1D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.016275 8 C s 196 -19.348036 7 C s
221 -18.233997 8 C s 284 -14.035333 10 C px
283 -13.424731 10 C s 51 -11.084098 2 C s
226 -11.101827 8 C px 254 10.070589 9 C s
250 9.314798 9 C s 138 8.672693 5 C s
Vector 133 Occ=0.000000D+00 E= 7.946412D-01
MO Center= 1.6D+00, 7.0D-02, -4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.641067 8 C s 283 -21.717175 10 C s
254 -19.151845 9 C s 138 16.230324 5 C s
139 14.587906 5 C px 221 -14.574939 8 C s
80 12.807590 3 C s 196 -12.733528 7 C s
250 10.535619 9 C s 256 -10.187106 9 C py
Vector 134 Occ=0.000000D+00 E= 8.045475D-01
MO Center= 1.1D+00, 4.7D-02, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 30.523776 7 C s 139 -19.155143 5 C px
51 -16.028087 2 C s 138 -13.945647 5 C s
225 -12.941269 8 C s 80 -11.517022 3 C s
192 -10.337745 7 C s 168 -9.283586 6 C px
167 8.531795 6 C s 283 8.411046 10 C s
Vector 135 Occ=0.000000D+00 E= 8.079251D-01
MO Center= -6.3D-01, -3.7D-01, 4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.117394 2 C s 167 -11.289328 6 C s
80 -10.588457 3 C s 138 -9.246843 5 C s
139 9.273895 5 C px 22 -8.213227 1 Cl s
82 8.229204 3 C py 81 7.473456 3 C px
54 -6.757910 2 C pz 196 6.274280 7 C s
Vector 136 Occ=0.000000D+00 E= 8.113470D-01
MO Center= 1.7D+00, 2.6D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.149311 7 C s 51 20.659336 2 C s
254 -16.121518 9 C s 138 -11.030253 5 C s
227 -9.248351 8 C py 226 9.192115 8 C px
285 9.168416 10 C py 163 8.730851 6 C s
140 -8.210628 5 C py 255 -7.552496 9 C px
Vector 137 Occ=0.000000D+00 E= 8.229129D-01
MO Center= 1.3D+00, 6.1D-01, -3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.886453 9 C s 196 -18.977460 7 C s
225 -17.909594 8 C s 168 14.319714 6 C px
140 12.327247 5 C py 139 -12.138433 5 C px
250 -10.479218 9 C s 256 10.155505 9 C py
283 9.878805 10 C s 192 9.347395 7 C s
Vector 138 Occ=0.000000D+00 E= 8.272006D-01
MO Center= 1.3D+00, 8.2D-01, -3.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.343713 9 C s 139 -9.729965 5 C px
225 -8.931114 8 C s 80 -7.761689 3 C s
283 7.360426 10 C s 51 -6.642750 2 C s
163 -6.573028 6 C s 138 -5.461799 5 C s
226 5.078120 8 C px 169 -4.958460 6 C py
Vector 139 Occ=0.000000D+00 E= 8.330166D-01
MO Center= 9.9D-01, 1.4D+00, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 25.871668 9 C s 225 -21.133630 8 C s
168 18.766925 6 C px 80 -17.912731 3 C s
139 -16.220160 5 C px 140 14.719023 5 C py
167 14.397478 6 C s 226 10.294916 8 C px
284 -10.273986 10 C px 138 -10.147188 5 C s
Vector 140 Occ=0.000000D+00 E= 8.371313D-01
MO Center= 7.3D-01, 9.8D-02, 2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.898290 9 C s 80 -10.533145 3 C s
134 9.464884 5 C s 196 -8.699475 7 C s
139 -7.207558 5 C px 51 5.688397 2 C s
76 -5.566569 3 C s 140 5.447918 5 C py
284 -5.280948 10 C px 168 4.899305 6 C px
Vector 141 Occ=0.000000D+00 E= 8.513120D-01
MO Center= 4.8D-01, 1.6D-01, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.235471 2 C s 76 12.059688 3 C s
256 10.442625 9 C py 134 -10.208970 5 C s
254 9.548689 9 C s 225 -8.517700 8 C s
250 -8.303857 9 C s 283 7.726117 10 C s
279 7.186649 10 C s 138 -5.976194 5 C s
Vector 142 Occ=0.000000D+00 E= 8.558027D-01
MO Center= 1.0D+00, 2.7D-01, 5.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.058676 9 C s 225 -7.848616 8 C s
51 -7.730584 2 C s 196 -6.784836 7 C s
167 6.732317 6 C s 168 6.455342 6 C px
139 -5.038523 5 C px 221 4.953876 8 C s
47 4.807512 2 C s 283 4.773845 10 C s
Vector 143 Occ=0.000000D+00 E= 8.704714D-01
MO Center= 9.7D-01, 3.8D-01, -1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.061596 5 C s 80 -6.921771 3 C s
225 5.387638 8 C s 254 4.988336 9 C s
192 -4.877467 7 C s 284 -4.227107 10 C px
163 4.193847 6 C s 221 -3.529227 8 C s
281 -3.214503 10 C py 81 -3.071850 3 C px
Vector 144 Occ=0.000000D+00 E= 8.774182D-01
MO Center= 6.2D-01, 1.1D-01, -2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.243141 7 C s 254 8.199890 9 C s
163 7.649571 6 C s 51 6.900140 2 C s
279 -6.888670 10 C s 80 -4.807040 3 C s
76 -4.539796 3 C s 82 4.099294 3 C py
221 4.032644 8 C s 227 4.011756 8 C py
Vector 145 Occ=0.000000D+00 E= 8.860132D-01
MO Center= 4.8D-01, 5.0D-01, 8.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.700584 3 C s 196 -8.158512 7 C s
279 7.387279 10 C s 138 7.147860 5 C s
168 6.725840 6 C px 197 5.420192 7 C px
163 -5.364695 6 C s 77 -4.398637 3 C px
140 4.333624 5 C py 167 4.311456 6 C s
Vector 146 Occ=0.000000D+00 E= 9.103442D-01
MO Center= 7.6D-01, 3.1D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.886193 7 C s 279 -5.633154 10 C s
163 -5.281078 6 C s 221 -4.585295 8 C s
254 -4.496101 9 C s 250 4.438190 9 C s
134 4.137798 5 C s 196 3.571908 7 C s
47 3.457786 2 C s 168 -3.357353 6 C px
Vector 147 Occ=0.000000D+00 E= 9.230783D-01
MO Center= 1.4D+00, 3.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.341717 6 C s 192 -15.020183 7 C s
279 14.210297 10 C s 250 -13.800525 9 C s
134 -13.153134 5 C s 221 12.104255 8 C s
227 8.042445 8 C py 254 7.766268 9 C s
255 6.389050 9 C px 135 -5.866084 5 C px
Vector 148 Occ=0.000000D+00 E= 9.377579D-01
MO Center= 1.5D-01, -9.5D-03, -7.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -12.837972 7 C s 163 12.232590 6 C s
80 -11.022475 3 C s 139 -8.783213 5 C px
138 -6.288804 5 C s 254 6.193194 9 C s
255 -5.920727 9 C px 285 5.885152 10 C py
6 -5.529766 1 Cl s 167 5.266180 6 C s
Vector 149 Occ=0.000000D+00 E= 9.589949D-01
MO Center= 1.1D+00, 9.2D-02, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.236390 3 C s 196 -10.889499 7 C s
139 9.599677 5 C px 47 -8.113447 2 C s
284 8.108864 10 C px 255 7.813751 9 C px
227 7.480660 8 C py 225 -7.041733 8 C s
138 6.478141 5 C s 192 6.455097 7 C s
Vector 150 Occ=0.000000D+00 E= 9.646806D-01
MO Center= 3.0D-01, 1.6D-01, 5.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.226959 3 C s 225 -6.245730 8 C s
163 5.714246 6 C s 77 -5.495571 3 C px
47 -5.272896 2 C s 135 -5.134007 5 C px
192 -4.697336 7 C s 51 -4.626416 2 C s
221 4.271872 8 C s 109 -3.963703 4 O s
Vector 151 Occ=0.000000D+00 E= 9.710816D-01
MO Center= 1.1D+00, 5.7D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 15.035691 6 C px 51 14.412782 2 C s
227 -13.872666 8 C py 197 12.740284 7 C px
47 -10.286337 2 C s 283 -9.737350 10 C s
167 8.910051 6 C s 254 -8.406225 9 C s
255 -8.037753 9 C px 169 7.502731 6 C py
Vector 152 Occ=0.000000D+00 E= 9.883113D-01
MO Center= 6.4D-01, -2.5D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.238436 8 C s 283 -5.112388 10 C s
279 3.627761 10 C s 51 3.571704 2 C s
192 -3.482691 7 C s 250 -3.371744 9 C s
82 3.291161 3 C py 222 -3.028718 8 C px
47 3.005772 2 C s 6 -2.964706 1 Cl s
Vector 153 Occ=0.000000D+00 E= 1.010438D+00
MO Center= 5.0D-01, 9.1D-02, -4.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.733861 8 C s 279 -6.265304 10 C s
136 -5.647828 5 C py 284 -4.968302 10 C px
80 -4.690075 3 C s 283 -4.573058 10 C s
134 4.263375 5 C s 280 4.001850 10 C px
255 -3.691927 9 C px 164 -3.500696 6 C px
Vector 154 Occ=0.000000D+00 E= 1.020448D+00
MO Center= 5.5D-01, 1.8D-01, 6.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.088139 5 C py 163 -9.683177 6 C s
47 -8.173199 2 C s 280 -7.768479 10 C px
168 -7.652947 6 C px 284 7.503896 10 C px
167 -7.389334 6 C s 227 6.633568 8 C py
255 6.329932 9 C px 134 6.041436 5 C s
Vector 155 Occ=0.000000D+00 E= 1.033315D+00
MO Center= 7.0D-01, 3.7D-01, -4.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.992057 2 C s 192 -8.640721 7 C s
279 6.263484 10 C s 51 -5.267172 2 C s
250 -5.287147 9 C s 167 4.994540 6 C s
284 -4.738815 10 C px 221 4.694930 8 C s
225 4.686140 8 C s 76 -4.603220 3 C s
Vector 156 Occ=0.000000D+00 E= 1.072280D+00
MO Center= 4.8D-01, 6.3D-03, 6.4D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.891679 5 C s 76 -8.941130 3 C s
51 -6.167358 2 C s 225 5.035478 8 C s
77 -4.151623 3 C px 196 -3.890355 7 C s
284 -3.310309 10 C px 138 3.190496 5 C s
281 -2.899931 10 C py 279 -2.851583 10 C s
Vector 157 Occ=0.000000D+00 E= 1.088939D+00
MO Center= 2.3D-01, 1.4D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.754923 5 C s 136 -7.868373 5 C py
78 7.193397 3 C py 109 -6.000677 4 O s
254 5.920288 9 C s 168 -5.500454 6 C px
139 -5.174017 5 C px 163 4.764121 6 C s
279 -4.641805 10 C s 197 -4.351690 7 C px
Vector 158 Occ=0.000000D+00 E= 1.137105D+00
MO Center= 8.1D-01, 1.6D-01, 7.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.469997 7 C s 134 16.050980 5 C s
221 -15.945630 8 C s 163 -14.686038 6 C s
250 13.270533 9 C s 279 -8.618338 10 C s
47 -7.859177 2 C s 252 7.854055 9 C py
222 7.484577 8 C px 254 5.905415 9 C s
Vector 159 Occ=0.000000D+00 E= 1.151598D+00
MO Center= 8.1D-01, -2.9D-02, 1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -18.856358 10 C s 250 17.814824 9 C s
221 -14.764668 8 C s 192 10.435602 7 C s
135 10.073992 5 C px 252 7.874373 9 C py
281 -7.825486 10 C py 134 7.240433 5 C s
77 6.319710 3 C px 222 6.283889 8 C px
Vector 160 Occ=0.000000D+00 E= 1.156203D+00
MO Center= 7.6D-01, 4.5D-02, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.140074 10 C s 250 -12.449402 9 C s
221 9.492858 8 C s 134 -6.590199 5 C s
281 5.869207 10 C py 192 -5.757675 7 C s
252 -5.386428 9 C py 136 5.125996 5 C py
6 -4.156120 1 Cl s 47 4.176578 2 C s
Vector 161 Occ=0.000000D+00 E= 1.164515D+00
MO Center= 3.5D-01, 2.8D-01, 4.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.313299 10 C s 254 12.163678 9 C s
80 -9.930504 3 C s 139 -8.774808 5 C px
136 8.401759 5 C py 250 -7.396725 9 C s
138 -6.909880 5 C s 221 6.671800 8 C s
281 5.917460 10 C py 78 -5.521388 3 C py
Vector 162 Occ=0.000000D+00 E= 1.182311D+00
MO Center= 1.5D-01, 1.2D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.950691 3 C s 163 -9.492222 6 C s
136 7.895256 5 C py 135 7.690523 5 C px
80 -6.840720 3 C s 279 5.429485 10 C s
196 4.996347 7 C s 134 -4.600595 5 C s
168 -3.789411 6 C px 138 -3.756965 5 C s
Vector 163 Occ=0.000000D+00 E= 1.196937D+00
MO Center= 4.6D-01, 5.0D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.084138 10 C s 138 -7.917977 5 C s
196 7.335027 7 C s 192 -7.276915 7 C s
254 7.200786 9 C s 164 7.111829 6 C px
134 -7.056997 5 C s 136 6.981833 5 C py
80 -6.670086 3 C s 283 6.581269 10 C s
Vector 164 Occ=0.000000D+00 E= 1.202113D+00
MO Center= 7.3D-01, -1.3D-01, 5.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.754315 9 C s 76 -8.428322 3 C s
135 -7.903535 5 C px 139 -7.900621 5 C px
80 -6.809336 3 C s 279 6.740076 10 C s
250 -6.481200 9 C s 163 4.917302 6 C s
192 -4.356775 7 C s 140 4.301637 5 C py
Vector 165 Occ=0.000000D+00 E= 1.222483D+00
MO Center= 8.3D-02, 4.4D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.278338 9 C s 80 -4.776276 3 C s
225 4.561615 8 C s 109 -3.602211 4 O s
284 -3.526721 10 C px 76 3.409052 3 C s
196 2.577562 7 C s 77 -2.496236 3 C px
283 -2.480037 10 C s 82 2.447626 3 C py
Vector 166 Occ=0.000000D+00 E= 1.239584D+00
MO Center= 2.0D-01, 5.2D-01, 7.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 14.242117 5 C s 192 12.751745 7 C s
163 -12.186866 6 C s 279 -12.046570 10 C s
250 10.752278 9 C s 135 8.623160 5 C px
221 -8.269519 8 C s 281 -8.009516 10 C py
252 6.073251 9 C py 164 -5.682597 6 C px
Vector 167 Occ=0.000000D+00 E= 1.240431D+00
MO Center= 1.4D+00, 8.8D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.825014 6 C s 192 -4.446976 7 C s
134 -3.705126 5 C s 135 -3.611703 5 C px
164 2.845822 6 C px 140 -2.233146 5 C py
167 -2.156400 6 C s 165 -2.068724 6 C py
82 1.863025 3 C py 225 1.855247 8 C s
Vector 168 Occ=0.000000D+00 E= 1.251294D+00
MO Center= 3.7D-01, 1.6D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -11.731846 6 C s 134 10.697995 5 C s
167 -9.734227 6 C s 168 -8.159792 6 C px
47 7.471697 2 C s 139 7.263457 5 C px
227 7.194441 8 C py 80 7.110754 3 C s
221 -6.921983 8 C s 192 6.269784 7 C s
Vector 169 Occ=0.000000D+00 E= 1.260546D+00
MO Center= -7.1D-01, 4.8D-01, 6.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.174936 5 C px 225 -4.878921 8 C s
284 4.175388 10 C px 76 3.960905 3 C s
283 3.769966 10 C s 285 -3.652918 10 C py
81 3.474217 3 C px 83 -3.352456 3 C pz
80 3.293051 3 C s 105 -3.267514 4 O s
Vector 170 Occ=0.000000D+00 E= 1.270189D+00
MO Center= 8.0D-01, 2.8D-01, 7.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 16.492083 10 C s 135 -11.075225 5 C px
221 9.000467 8 C s 76 -8.737538 3 C s
134 -8.108565 5 C s 51 -7.880212 2 C s
281 7.112637 10 C py 250 -6.736260 9 C s
139 -6.018166 5 C px 254 5.529572 9 C s
Vector 171 Occ=0.000000D+00 E= 1.289250D+00
MO Center= -3.1D-01, 1.5D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.879621 10 C s 250 -11.707425 9 C s
134 -11.414546 5 C s 192 -6.867109 7 C s
47 -6.753769 2 C s 221 6.548392 8 C s
281 6.165829 10 C py 163 5.933186 6 C s
196 5.558275 7 C s 284 5.225641 10 C px
Vector 172 Occ=0.000000D+00 E= 1.297173D+00
MO Center= -8.3D-01, 2.2D-01, 4.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.333870 5 C s 279 -7.448266 10 C s
47 -6.150559 2 C s 163 -5.556573 6 C s
105 5.112497 4 O s 254 5.051764 9 C s
221 -4.971029 8 C s 196 -4.903031 7 C s
80 -4.868168 3 C s 192 4.546883 7 C s
Vector 173 Occ=0.000000D+00 E= 1.311346D+00
MO Center= -1.9D-01, 7.9D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.839631 2 C s 167 -8.985553 6 C s
81 7.400940 3 C px 76 6.990916 3 C s
284 6.559589 10 C px 82 5.654696 3 C py
139 5.540646 5 C px 196 5.319495 7 C s
83 -5.179008 3 C pz 250 -5.190269 9 C s
Vector 174 Occ=0.000000D+00 E= 1.321190D+00
MO Center= 6.0D-01, 3.1D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.430334 2 C s 279 -11.377014 10 C s
76 -9.712759 3 C s 250 9.510320 9 C s
47 8.905172 2 C s 168 7.594404 6 C px
225 -7.220825 8 C s 136 -6.195791 5 C py
134 6.157301 5 C s 197 5.636532 7 C px
Vector 175 Occ=0.000000D+00 E= 1.335207D+00
MO Center= 1.3D+00, 1.1D-01, -7.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.909550 10 C s 284 -4.951867 10 C px
196 -4.847123 7 C s 80 -4.600019 3 C s
167 4.366996 6 C s 283 -4.288567 10 C s
168 4.125180 6 C px 254 4.123237 9 C s
140 4.025013 5 C py 255 -3.593176 9 C px
Vector 176 Occ=0.000000D+00 E= 1.347796D+00
MO Center= 8.5D-01, 1.1D+00, -2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.676157 7 C s 279 -9.743710 10 C s
76 8.606403 3 C s 164 -7.668692 6 C px
135 7.303861 5 C px 134 -6.834650 5 C s
196 -6.610441 7 C s 225 -6.275276 8 C s
80 6.131074 3 C s 139 4.884888 5 C px
Vector 177 Occ=0.000000D+00 E= 1.358991D+00
MO Center= 5.4D-01, 5.4D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.249903 5 C s 80 -6.394574 3 C s
250 -6.332324 9 C s 254 6.331528 9 C s
139 -4.986641 5 C px 163 4.196235 6 C s
105 -3.949617 4 O s 225 3.731759 8 C s
77 -3.470513 3 C px 76 -3.318205 3 C s
Vector 178 Occ=0.000000D+00 E= 1.369361D+00
MO Center= 1.0D+00, 4.4D-01, -7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -10.186991 7 C s 227 -10.016036 8 C py
167 9.304355 6 C s 223 7.635348 8 C py
255 -7.613716 9 C px 168 6.801987 6 C px
197 6.533417 7 C px 251 6.497871 9 C px
283 -6.333259 10 C s 279 5.952619 10 C s
Vector 179 Occ=0.000000D+00 E= 1.386257D+00
MO Center= 3.5D-01, 5.3D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.171207 3 C s 51 -14.161478 2 C s
225 11.464519 8 C s 135 11.239342 5 C px
168 -11.107857 6 C px 134 -10.631870 5 C s
163 -9.888396 6 C s 77 8.281380 3 C px
165 6.219297 6 C py 221 5.943635 8 C s
Vector 180 Occ=0.000000D+00 E= 1.392267D+00
MO Center= -4.7D-01, 6.8D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.688385 2 C s 250 -5.000238 9 C s
82 4.636052 3 C py 221 4.274593 8 C s
196 4.212443 7 C s 280 4.138831 10 C px
80 -3.833475 3 C s 78 3.594185 3 C py
192 -3.558393 7 C s 49 3.329792 2 C py
Vector 181 Occ=0.000000D+00 E= 1.401176D+00
MO Center= -3.9D-01, 5.9D-01, 4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.388236 3 C s 254 6.334322 9 C s
136 -5.843464 5 C py 167 5.722222 6 C s
47 5.452141 2 C s 196 -5.408347 7 C s
81 -5.366653 3 C px 163 4.972873 6 C s
51 -4.290535 2 C s 78 4.303501 3 C py
Vector 182 Occ=0.000000D+00 E= 1.418830D+00
MO Center= 3.9D-01, 7.7D-02, 2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.459911 7 C s 225 -5.463896 8 C s
47 -4.587702 2 C s 134 4.128636 5 C s
251 -3.745193 9 C px 138 -3.515430 5 C s
283 3.499953 10 C s 280 -2.805737 10 C px
223 -2.557614 8 C py 255 2.563849 9 C px
Vector 183 Occ=0.000000D+00 E= 1.443627D+00
MO Center= 9.6D-01, 1.3D-02, 3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.713336 9 C s 76 -6.537880 3 C s
225 -5.548434 8 C s 51 5.434288 2 C s
280 -5.016454 10 C px 251 -3.854949 9 C px
196 3.321329 7 C s 136 3.207409 5 C py
279 -3.113093 10 C s 138 -2.951763 5 C s
Vector 184 Occ=0.000000D+00 E= 1.450640D+00
MO Center= 5.0D-01, 2.6D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.515529 5 C s 163 -8.234147 6 C s
80 -6.857679 3 C s 279 -6.510983 10 C s
105 -6.399856 4 O s 254 5.402857 9 C s
76 5.160627 3 C s 221 4.397843 8 C s
280 -3.956111 10 C px 165 3.411685 6 C py
Vector 185 Occ=0.000000D+00 E= 1.462828D+00
MO Center= 5.4D-01, 1.0D-01, 1.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.435415 10 C s 250 -9.689262 9 C s
283 -8.868724 10 C s 225 8.745235 8 C s
280 7.953428 10 C px 251 6.760345 9 C px
105 6.623817 4 O s 134 -6.308962 5 C s
255 -6.063313 9 C px 196 -6.006080 7 C s
Vector 186 Occ=0.000000D+00 E= 1.471360D+00
MO Center= 8.4D-01, 1.4D-01, 9.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.164955 10 C s 134 -10.633408 5 C s
254 -10.107633 9 C s 80 8.739943 3 C s
163 -8.393956 6 C s 139 7.124793 5 C px
225 5.572368 8 C s 136 5.040937 5 C py
138 4.853755 5 C s 192 4.857713 7 C s
Vector 187 Occ=0.000000D+00 E= 1.484052D+00
MO Center= 1.1D+00, 3.2D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.245658 10 C s 134 -5.802004 5 C s
225 5.455193 8 C s 283 -4.992382 10 C s
47 -4.825435 2 C s 256 -3.588864 9 C py
51 3.014031 2 C s 250 -2.938696 9 C s
284 -2.707197 10 C px 251 2.627222 9 C px
Vector 188 Occ=0.000000D+00 E= 1.500060D+00
MO Center= 9.1D-01, -7.3D-03, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.957643 7 C s 225 -7.882259 8 C s
76 6.540285 3 C s 284 5.774332 10 C px
254 -4.955639 9 C s 105 4.925295 4 O s
77 3.952745 3 C px 138 -3.176533 5 C s
283 2.968868 10 C s 135 2.848374 5 C px
Vector 189 Occ=0.000000D+00 E= 1.509500D+00
MO Center= 9.8D-01, 3.7D-02, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.543931 10 C s 80 -10.073206 3 C s
221 -5.848081 8 C s 283 -5.521824 10 C s
139 -5.088543 5 C px 225 5.035419 8 C s
255 -4.972489 9 C px 284 -4.905127 10 C px
254 4.568972 9 C s 105 -4.540456 4 O s
Vector 190 Occ=0.000000D+00 E= 1.513403D+00
MO Center= 1.4D+00, 3.2D-01, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.836187 9 C s 192 -8.997112 7 C s
76 -5.870542 3 C s 279 -4.157751 10 C s
80 4.062929 3 C s 285 -4.071186 10 C py
51 -4.028094 2 C s 254 -3.773678 9 C s
223 3.639727 8 C py 134 3.254172 5 C s
Vector 191 Occ=0.000000D+00 E= 1.517025D+00
MO Center= 9.9D-01, 2.7D-01, -3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.649067 5 C s 250 -14.121510 9 C s
254 9.154192 9 C s 80 -7.810085 3 C s
76 -7.442890 3 C s 139 -7.094321 5 C px
279 6.428950 10 C s 163 -5.896807 6 C s
221 5.435268 8 C s 280 5.413593 10 C px
Vector 192 Occ=0.000000D+00 E= 1.523376D+00
MO Center= 1.4D+00, 3.2D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.941434 9 C s 221 -11.712178 8 C s
252 8.478964 9 C py 163 7.945815 6 C s
223 7.327645 8 C py 136 -7.139118 5 C py
192 -7.165001 7 C s 134 6.499133 5 C s
279 -6.514572 10 C s 281 -6.147510 10 C py
Vector 193 Occ=0.000000D+00 E= 1.547112D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.866219 5 C s 225 -8.858159 8 C s
139 -6.771347 5 C px 51 -6.521986 2 C s
250 -6.092120 9 C s 167 5.813301 6 C s
221 4.771087 8 C s 196 4.436171 7 C s
192 -4.349235 7 C s 223 4.242766 8 C py
Vector 194 Occ=0.000000D+00 E= 1.551177D+00
MO Center= 2.0D+00, 7.6D-01, -3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.022332 5 C s 80 7.438617 3 C s
255 7.441443 9 C px 192 -7.232226 7 C s
163 -6.849216 6 C s 139 5.371493 5 C px
227 4.761959 8 C py 283 4.647659 10 C s
285 -4.294037 10 C py 221 3.718833 8 C s
Vector 195 Occ=0.000000D+00 E= 1.561499D+00
MO Center= 2.9D-01, 6.7D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.817272 5 C py 51 7.452797 2 C s
163 -7.488761 6 C s 164 6.981602 6 C px
167 -6.665398 6 C s 165 6.589405 6 C py
192 -5.568626 7 C s 284 5.574423 10 C px
135 5.451677 5 C px 196 5.433345 7 C s
Vector 196 Occ=0.000000D+00 E= 1.571301D+00
MO Center= 1.3D+00, 3.8D-01, -9.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.726334 5 C py 221 6.570255 8 C s
279 6.044177 10 C s 192 -5.295793 7 C s
250 -5.090390 9 C s 252 -4.092083 9 C py
164 3.909912 6 C px 281 3.317440 10 C py
223 -3.288145 8 C py 165 3.193702 6 C py
Vector 197 Occ=0.000000D+00 E= 1.581268D+00
MO Center= 1.1D+00, 3.7D-02, -7.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.237895 8 C s 80 -9.155803 3 C s
196 7.198432 7 C s 138 -6.773096 5 C s
254 6.463737 9 C s 169 -6.192588 6 C py
192 -5.157761 7 C s 285 4.989550 10 C py
197 -4.709883 7 C px 139 -4.539414 5 C px
Vector 198 Occ=0.000000D+00 E= 1.596972D+00
MO Center= 9.0D-02, -2.0D-01, 3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.680835 2 C s 283 -7.190747 10 C s
254 -6.959128 9 C s 225 6.594778 8 C s
136 -6.159945 5 C py 196 5.470962 7 C s
221 -5.417879 8 C s 280 5.242414 10 C px
250 -5.180943 9 C s 227 -4.803999 8 C py
Vector 199 Occ=0.000000D+00 E= 1.623603D+00
MO Center= 1.3D-01, 2.9D-01, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.320134 10 C s 136 12.235682 5 C py
281 7.993547 10 C py 134 -6.209605 5 C s
196 5.403774 7 C s 163 -5.339671 6 C s
168 -5.152561 6 C px 76 5.076672 3 C s
51 4.324306 2 C s 165 4.324383 6 C py
Vector 200 Occ=0.000000D+00 E= 1.636966D+00
MO Center= 1.4D+00, 7.9D-01, -2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.461648 7 C s 134 13.639570 5 C s
163 -13.078805 6 C s 221 -11.550991 8 C s
279 -10.793664 10 C s 250 10.712670 9 C s
254 -6.778561 9 C s 47 -6.458416 2 C s
196 5.479240 7 C s 168 -5.400080 6 C px
Vector 201 Occ=0.000000D+00 E= 1.653869D+00
MO Center= -5.0D-02, -6.2D-02, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.553735 2 C s 225 8.313350 8 C s
163 -6.030579 6 C s 168 -5.723921 6 C px
136 5.232365 5 C py 165 4.488202 6 C py
51 -4.231645 2 C s 43 -4.047468 2 C s
279 3.851032 10 C s 135 3.753727 5 C px
Vector 202 Occ=0.000000D+00 E= 1.673097D+00
MO Center= -3.6D-01, -2.3D-01, 8.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.118467 2 C s 80 -16.766020 3 C s
134 14.713523 5 C s 279 -14.732916 10 C s
254 11.838004 9 C s 76 -9.750421 3 C s
284 -8.558619 10 C px 47 7.860385 2 C s
255 -7.631540 9 C px 168 7.469940 6 C px
Vector 203 Occ=0.000000D+00 E= 1.684905D+00
MO Center= 8.4D-01, 3.1D-01, -5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.683681 8 C s 196 -9.208146 7 C s
221 -8.208558 8 C s 47 6.643510 2 C s
134 -5.208080 5 C s 283 -4.701060 10 C s
51 4.621481 2 C s 192 4.448289 7 C s
284 -4.239450 10 C px 226 -4.181073 8 C px
Vector 204 Occ=0.000000D+00 E= 1.694729D+00
MO Center= 2.5D+00, 3.9D-01, -3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.604316 8 C s 196 -17.858354 7 C s
221 -16.931648 8 C s 138 13.827626 5 C s
283 -13.426834 10 C s 192 13.201419 7 C s
250 13.034682 9 C s 226 -9.409495 8 C px
139 8.232954 5 C px 256 -6.958660 9 C py
Vector 205 Occ=0.000000D+00 E= 1.705564D+00
MO Center= 1.2D+00, 1.1D+00, -5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.645432 9 C s 163 -19.440352 6 C s
51 -17.200811 2 C s 196 -16.118097 7 C s
192 14.435185 7 C s 139 -13.178955 5 C px
140 11.565879 5 C py 167 8.848116 6 C s
283 8.357532 10 C s 256 8.242260 9 C py
Vector 206 Occ=0.000000D+00 E= 1.709891D+00
MO Center= 6.5D-01, -6.2D-01, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.725440 10 C s 51 15.413025 2 C s
250 -14.825565 9 C s 196 -14.698586 7 C s
134 -12.618375 5 C s 163 11.637399 6 C s
221 8.825675 8 C s 192 -7.017203 7 C s
76 5.844033 3 C s 140 5.722070 5 C py
Vector 207 Occ=0.000000D+00 E= 1.740899D+00
MO Center= -1.3D-01, 8.9D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.234548 7 C s 138 -8.457825 5 C s
47 -7.838956 2 C s 134 -6.653246 5 C s
76 6.565068 3 C s 163 6.559415 6 C s
225 -6.243013 8 C s 80 -6.191029 3 C s
139 -5.565710 5 C px 135 -4.691326 5 C px
Vector 208 Occ=0.000000D+00 E= 1.773580D+00
MO Center= 8.4D-01, 5.5D-01, 9.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -5.618415 5 C s 76 5.400495 3 C s
80 4.132953 3 C s 254 -4.000877 9 C s
47 3.281917 2 C s 225 3.273483 8 C s
168 -2.986562 6 C px 51 -2.847662 2 C s
135 2.662535 5 C px 138 2.254511 5 C s
Vector 209 Occ=0.000000D+00 E= 1.806632D+00
MO Center= -7.2D-01, 3.5D-01, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.837832 2 C s 51 -8.916625 2 C s
168 -7.272090 6 C px 77 5.958671 3 C px
135 5.911648 5 C px 80 5.606144 3 C s
134 -5.314371 5 C s 254 -4.724874 9 C s
225 4.643836 8 C s 255 4.649698 9 C px
Vector 210 Occ=0.000000D+00 E= 1.855355D+00
MO Center= 1.9D+00, 1.4D+00, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.123691 6 C px 227 -8.538955 8 C py
167 7.945144 6 C s 197 7.265280 7 C px
134 -6.858823 5 C s 255 -6.152946 9 C px
51 5.633671 2 C s 165 -5.439469 6 C py
136 -5.193666 5 C py 140 4.851150 5 C py
Vector 211 Occ=0.000000D+00 E= 1.872528D+00
MO Center= 1.6D+00, 4.5D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.596627 5 C s 250 7.374236 9 C s
279 -6.696663 10 C s 163 -6.411977 6 C s
281 -4.882492 10 C py 330 3.482384 14 H s
76 -3.364638 3 C s 221 -3.096428 8 C s
235 -2.939240 8 C dxx 193 -2.876375 7 C px
Vector 212 Occ=0.000000D+00 E= 1.897051D+00
MO Center= 2.6D-01, -2.6D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.788234 1 Cl s 227 5.905621 8 C py
255 4.835834 9 C px 283 4.822059 10 C s
197 -4.336909 7 C px 47 -3.828358 2 C s
167 -3.546846 6 C s 284 3.564303 10 C px
168 -3.262516 6 C px 169 -3.168056 6 C py
Vector 213 Occ=0.000000D+00 E= 1.914221D+00
MO Center= -1.1D+00, -2.7D-01, -2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.851415 1 Cl s 225 -5.115520 8 C s
22 -4.127111 1 Cl s 47 -3.666702 2 C s
37 -3.520348 1 Cl dzz 32 -3.361782 1 Cl dxx
35 -3.369114 1 Cl dyy 139 -2.976181 5 C px
135 -2.905918 5 C px 76 -2.591767 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947930D+00
MO Center= 6.4D-01, 6.5D-01, -6.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.910226 6 C s 227 -3.762712 8 C py
197 3.631939 7 C px 340 3.444173 15 H s
283 -3.297982 10 C s 320 -3.130065 13 H s
164 -3.110609 6 C px 279 -3.120549 10 C s
169 3.068680 6 C py 265 3.013973 9 C dxy
Vector 215 Occ=0.000000D+00 E= 1.970796D+00
MO Center= -7.3D-01, 4.4D-02, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.327503 1 Cl s 279 7.214574 10 C s
250 -4.441163 9 C s 136 4.081929 5 C py
281 3.035083 10 C py 51 -2.782316 2 C s
135 -2.602778 5 C px 35 -2.260463 1 Cl dyy
32 -2.195094 1 Cl dxx 37 -2.130403 1 Cl dzz
Vector 216 Occ=0.000000D+00 E= 2.051137D+00
MO Center= -9.2D-01, 6.9D-01, 2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.626507 2 C s 6 6.508674 1 Cl s
43 4.325588 2 C s 90 -3.625053 3 C dxx
105 3.498618 4 O s 279 -2.866773 10 C s
22 -2.742719 1 Cl s 72 -2.621261 3 C s
66 2.597398 2 C dzz 64 2.512261 2 C dyy
Vector 217 Occ=0.000000D+00 E= 2.132090D+00
MO Center= 2.3D+00, -1.6D-01, -4.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.637250 8 C py 225 -4.443453 8 C s
135 -4.150804 5 C px 251 3.965303 9 C px
136 -3.649245 5 C py 252 3.344531 9 C py
280 3.281989 10 C px 294 -3.028612 10 C dxy
165 -3.001120 6 C py 47 -2.880048 2 C s
Vector 218 Occ=0.000000D+00 E= 2.154720D+00
MO Center= 1.8D+00, 1.0D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.238389 9 C s 279 -4.036894 10 C s
265 3.699694 9 C dxy 236 3.455147 8 C dxy
51 3.313542 2 C s 294 3.089603 10 C dxy
196 -2.737003 7 C s 223 2.706377 8 C py
254 2.656457 9 C s 178 2.396285 6 C dxy
Vector 219 Occ=0.000000D+00 E= 2.186701D+00
MO Center= 9.1D-01, 1.2D+00, -9.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.829070 7 C s 207 -3.562629 7 C dxy
134 -3.433861 5 C s 51 3.271766 2 C s
225 -3.269722 8 C s 238 -2.954492 8 C dyy
164 -2.686410 6 C px 135 2.667739 5 C px
178 -2.530853 6 C dxy 206 2.410799 7 C dxx
Vector 220 Occ=0.000000D+00 E= 2.206136D+00
MO Center= 7.0D-01, 6.6D-01, -2.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -5.173302 9 C dxy 238 5.081671 8 C dyy
279 4.547388 10 C s 294 -4.180282 10 C dxy
136 4.032569 5 C py 47 -3.614324 2 C s
207 3.465608 7 C dxy 178 3.284601 6 C dxy
264 -3.289097 9 C dxx 250 -3.223012 9 C s
Vector 221 Occ=0.000000D+00 E= 2.244321D+00
MO Center= 3.7D-01, 7.4D-01, 4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.760464 10 C s 76 5.706560 3 C s
151 5.101400 5 C dyy 134 -4.751838 5 C s
177 -4.714959 6 C dxx 130 4.331630 5 C s
296 -4.012855 10 C dyy 149 -3.812818 5 C dxy
188 3.402343 7 C s 350 3.258080 16 H s
Vector 222 Occ=0.000000D+00 E= 2.289603D+00
MO Center= -2.4D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.421711 5 C dxy 350 4.411262 16 H s
91 4.063820 3 C dxy 246 3.883574 9 C s
293 -3.666725 10 C dxx 296 -3.572718 10 C dyy
196 3.527309 7 C s 76 3.480485 3 C s
267 3.426674 9 C dyy 148 3.255366 5 C dxx
Vector 223 Occ=0.000000D+00 E= 2.402191D+00
MO Center= 2.0D-02, -2.2D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.598056 10 C dxy 350 -6.629407 16 H s
296 4.803639 10 C dyy 148 -4.665655 5 C dxx
178 -4.621092 6 C dxy 254 -4.364509 9 C s
265 4.276240 9 C dxy 284 4.030964 10 C px
151 3.841799 5 C dyy 225 -3.857089 8 C s
Vector 224 Occ=0.000000D+00 E= 2.424226D+00
MO Center= -1.8D+00, -1.4D+00, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.727147 2 C s 148 -2.367847 5 C dxx
250 -2.321479 9 C s 350 -2.229365 16 H s
178 -2.062541 6 C dxy 320 -2.062969 13 H s
77 1.897836 3 C px 296 1.826247 10 C dyy
294 1.792173 10 C dxy 196 -1.711610 7 C s
Vector 225 Occ=0.000000D+00 E= 2.457527D+00
MO Center= -1.9D+00, -1.5D+00, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.352678 10 C dxy 196 3.144394 7 C s
47 2.903794 2 C s 265 2.484137 9 C dxy
350 -2.481017 16 H s 140 -2.310250 5 C py
225 -1.984415 8 C s 178 -1.955497 6 C dxy
255 1.937782 9 C px 151 1.901626 5 C dyy
Vector 226 Occ=0.000000D+00 E= 2.477205D+00
MO Center= 1.4D+00, 3.5D-01, -2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.474190 15 H s 265 9.534852 9 C dxy
267 -8.018376 9 C dyy 350 -7.764854 16 H s
294 7.506934 10 C dxy 250 7.431680 9 C s
235 6.861844 8 C dxx 330 -6.790674 14 H s
246 -6.333003 9 C s 296 6.083602 10 C dyy
Vector 227 Occ=0.000000D+00 E= 2.514761D+00
MO Center= -2.2D+00, -1.6D+00, 2.0D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.994559 2 C s 76 -5.489419 3 C s
225 -3.661629 8 C s 134 3.558017 5 C s
81 2.610224 3 C px 47 2.519113 2 C s
82 2.141094 3 C py 168 2.113239 6 C px
196 -1.669927 7 C s 54 -1.560710 2 C pz
Vector 228 Occ=0.000000D+00 E= 2.553363D+00
MO Center= -2.2D+00, -1.7D+00, -5.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.623292 3 C s 284 6.025234 10 C px
254 -4.787541 9 C s 283 4.321378 10 C s
168 -4.094494 6 C px 255 3.848048 9 C px
196 3.781468 7 C s 225 -3.739860 8 C s
279 3.451012 10 C s 47 -3.424142 2 C s
Vector 229 Occ=0.000000D+00 E= 2.566372D+00
MO Center= -2.1D+00, -1.6D+00, 5.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.785389 6 C px 50 1.656834 2 C pz
151 -1.488074 5 C dyy 250 1.444734 9 C s
265 -1.428936 9 C dxy 294 -1.302886 10 C dxy
16 1.274442 1 Cl px 130 -1.249815 5 C s
227 -1.244300 8 C py 17 1.183259 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.625714D+00
MO Center= -1.3D+00, -2.6D-02, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.985401 2 C s 149 -4.241721 5 C dxy
250 -4.133300 9 C s 279 3.706270 10 C s
91 -3.453890 3 C dxy 81 3.271905 3 C px
296 -3.152375 10 C dyy 350 2.920237 16 H s
275 -2.830338 10 C s 82 2.801953 3 C py
Vector 231 Occ=0.000000D+00 E= 2.645132D+00
MO Center= -2.1D+00, -1.4D+00, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.536842 3 C s 51 -5.226576 2 C s
254 -3.780508 9 C s 284 3.787589 10 C px
105 3.536003 4 O s 255 3.434878 9 C px
134 -3.138185 5 C s 283 2.833122 10 C s
285 -2.805414 10 C py 78 -2.573776 3 C py
Vector 232 Occ=0.000000D+00 E= 2.670698D+00
MO Center= -1.7D+00, -8.6D-01, 9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.302569 10 C s 80 -3.759393 3 C s
196 3.750268 7 C s 138 -3.352343 5 C s
51 3.201846 2 C s 149 -3.097742 5 C dxy
91 -2.892161 3 C dxy 350 2.873033 16 H s
296 -2.831151 10 C dyy 134 -2.810850 5 C s
Vector 233 Occ=0.000000D+00 E= 2.728712D+00
MO Center= -1.6D+00, 8.9D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.716775 4 O s 78 -5.590070 3 C py
107 -4.460962 4 O py 134 -4.346594 5 C s
47 -4.233317 2 C s 109 3.710125 4 O s
91 3.659130 3 C dxy 77 3.488079 3 C px
51 -3.441316 2 C s 72 -3.158603 3 C s
Vector 234 Occ=0.000000D+00 E= 2.803242D+00
MO Center= -6.6D-01, -6.9D-01, 8.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.537889 1 Cl s 51 -2.753063 2 C s
105 -2.757361 4 O s 134 2.295752 5 C s
196 -1.824661 7 C s 279 -1.686271 10 C s
78 1.568095 3 C py 76 -1.487305 3 C s
225 1.363197 8 C s 300 -1.307368 11 H s
Vector 235 Occ=0.000000D+00 E= 2.817559D+00
MO Center= 6.1D-01, -2.1D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.423969 1 Cl s 51 -3.092254 2 C s
80 2.783570 3 C s 254 -2.255774 9 C s
138 2.161243 5 C s 139 2.005852 5 C px
47 -1.931996 2 C s 196 -1.819110 7 C s
285 -1.529268 10 C py 302 1.497173 11 H s
Vector 236 Occ=0.000000D+00 E= 2.925437D+00
MO Center= -1.8D-01, -3.8D-02, 3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.361093 2 C s 80 3.183953 3 C s
225 -2.970922 8 C s 300 -2.687171 11 H s
283 2.635900 10 C s 76 -2.611896 3 C s
256 2.515516 9 C py 284 2.379426 10 C px
135 -2.014806 5 C px 227 1.968925 8 C py
Vector 237 Occ=0.000000D+00 E= 2.965203D+00
MO Center= 2.1D+00, 3.0D-01, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.484537 3 C s 196 -1.301006 7 C s
220 1.199344 8 C pz 285 -1.145627 10 C py
279 1.122433 10 C s 76 -1.093950 3 C s
135 -1.016506 5 C px 352 -0.985632 16 H s
216 -0.905177 8 C pz 302 0.875316 11 H s
Vector 238 Occ=0.000000D+00 E= 2.971086D+00
MO Center= 8.5D-01, 4.2D-01, 7.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.492088 2 C s 310 2.583111 12 H s
80 -1.811759 3 C s 284 -1.505218 10 C px
225 1.456235 8 C s 82 1.386983 3 C py
139 1.240102 5 C px 43 -1.162520 2 C s
340 1.056069 15 H s 196 -0.999761 7 C s
Vector 239 Occ=0.000000D+00 E= 2.981839D+00
MO Center= 6.9D-01, -1.6D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.827655 9 C s 310 3.020864 12 H s
340 2.890424 15 H s 80 -2.378304 3 C s
77 -2.155169 3 C px 135 -2.024923 5 C px
134 1.894732 5 C s 48 1.851433 2 C px
139 -1.782057 5 C px 284 -1.566535 10 C px
Vector 240 Occ=0.000000D+00 E= 3.008658D+00
MO Center= 1.9D+00, -1.1D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.227008 9 C s 51 -3.667834 2 C s
340 3.574370 15 H s 330 2.851813 14 H s
139 -2.778141 5 C px 310 -2.411580 12 H s
252 2.336104 9 C py 134 2.143183 5 C s
76 -2.126319 3 C s 196 -1.956753 7 C s
Vector 241 Occ=0.000000D+00 E= 3.034183D+00
MO Center= 6.2D-01, 1.7D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.584776 2 C s 310 -2.576557 12 H s
81 1.703252 3 C px 163 1.631081 6 C s
43 1.480008 2 C s 168 1.377772 6 C px
300 -1.199854 11 H s 225 -1.168905 8 C s
54 -1.157212 2 C pz 47 1.134938 2 C s
Vector 242 Occ=0.000000D+00 E= 3.061574D+00
MO Center= 2.1D-01, -1.3D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.320896 2 C s 300 -3.584458 11 H s
76 -2.912317 3 C s 78 2.426618 3 C py
350 2.144195 16 H s 163 2.049452 6 C s
135 -1.852995 5 C px 281 1.694543 10 C py
48 1.572361 2 C px 279 1.537419 10 C s
Vector 243 Occ=0.000000D+00 E= 3.091867D+00
MO Center= 3.4D-02, 5.2D-01, 2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.835413 2 C s 196 -1.915638 7 C s
279 1.764965 10 C s 47 -1.722899 2 C s
254 1.599040 9 C s 76 1.397153 3 C s
310 1.388651 12 H s 78 -1.320092 3 C py
250 -1.269493 9 C s 133 -1.211339 5 C pz
Vector 244 Occ=0.000000D+00 E= 3.141135D+00
MO Center= 6.1D-01, 1.2D+00, 4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 5.039047 13 H s 163 4.719899 6 C s
350 -3.620554 16 H s 159 -3.393999 6 C s
165 -3.235337 6 C py 196 2.766927 7 C s
250 2.705185 9 C s 164 2.590095 6 C px
281 -2.486720 10 C py 192 -2.431966 7 C s
Vector 245 Occ=0.000000D+00 E= 3.152804D+00
MO Center= 1.3D+00, 3.6D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.708456 8 C s 283 3.626454 10 C s
134 -3.436205 5 C s 76 3.400274 3 C s
330 -3.228754 14 H s 222 2.767168 8 C px
47 -2.567683 2 C s 51 -2.392706 2 C s
227 2.297547 8 C py 281 2.235183 10 C py
Vector 246 Occ=0.000000D+00 E= 3.200388D+00
MO Center= 1.2D+00, -3.9D-02, -9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.975749 7 C s 47 3.713712 2 C s
221 3.625609 8 C s 167 -3.596538 6 C s
135 3.500373 5 C px 168 -3.488993 6 C px
254 -3.476260 9 C s 279 -3.270658 10 C s
284 3.117069 10 C px 105 -2.958297 4 O s
Vector 247 Occ=0.000000D+00 E= 3.223152D+00
MO Center= 3.8D-01, 3.1D-01, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.381884 3 C s 284 -2.872811 10 C px
167 2.467052 6 C s 225 2.153778 8 C s
283 -1.903944 10 C s 255 -1.869049 9 C px
81 -1.844126 3 C px 149 1.814600 5 C dxy
227 -1.812099 8 C py 196 -1.788487 7 C s
Vector 248 Occ=0.000000D+00 E= 3.248601D+00
MO Center= 1.5D+00, 2.8D-01, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.341804 2 C s 47 2.320040 2 C s
221 2.294352 8 C s 300 -1.565799 11 H s
196 -1.264883 7 C s 222 -1.253870 8 C px
330 1.231538 14 H s 284 -1.135451 10 C px
250 -1.081545 9 C s 217 -1.068120 8 C s
Vector 249 Occ=0.000000D+00 E= 3.271948D+00
MO Center= 3.7D-01, 6.7D-01, 7.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.168950 6 C s 168 3.972023 6 C px
254 3.617829 9 C s 196 -3.407953 7 C s
105 -3.385956 4 O s 284 -3.016763 10 C px
140 2.795719 5 C py 255 -2.474259 9 C px
197 2.241576 7 C px 227 -2.224197 8 C py
Vector 250 Occ=0.000000D+00 E= 3.276628D+00
MO Center= 1.4D+00, 5.2D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.619684 2 C s 168 2.010840 6 C px
196 -1.951112 7 C s 254 1.104076 9 C s
140 1.089143 5 C py 197 1.074697 7 C px
300 -1.022034 11 H s 81 1.000510 3 C px
169 0.981030 6 C py 225 -0.931847 8 C s
Vector 251 Occ=0.000000D+00 E= 3.303829D+00
MO Center= 3.3D-01, 7.9D-01, 1.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.149518 4 O s 80 2.509647 3 C s
254 -2.463798 9 C s 167 -2.327039 6 C s
221 2.278670 8 C s 109 -2.147831 4 O s
225 2.021329 8 C s 139 1.983136 5 C px
140 -1.814058 5 C py 122 -1.709524 4 O dyy
Vector 252 Occ=0.000000D+00 E= 3.332650D+00
MO Center= 1.5D-01, 2.3D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.137507 4 O s 47 -3.675054 2 C s
80 3.285072 3 C s 51 -2.389961 2 C s
250 2.397832 9 C s 225 -2.361437 8 C s
48 -2.068794 2 C px 279 -1.897780 10 C s
78 -1.870614 3 C py 310 -1.791084 12 H s
Vector 253 Occ=0.000000D+00 E= 3.338383D+00
MO Center= -4.5D-01, 6.8D-02, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.236396 4 O s 80 5.295974 3 C s
254 -3.073682 9 C s 134 -2.958941 5 C s
310 2.601887 12 H s 284 2.526538 10 C px
139 2.480837 5 C px 255 2.102969 9 C px
136 1.938909 5 C py 138 1.914572 5 C s
Vector 254 Occ=0.000000D+00 E= 3.363770D+00
MO Center= 1.3D+00, 7.8D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.926977 2 C s 134 4.500818 5 C s
279 -4.502939 10 C s 105 4.336544 4 O s
221 -3.536331 8 C s 80 2.863250 3 C s
250 2.816161 9 C s 281 -2.810306 10 C py
163 -2.716782 6 C s 252 2.721423 9 C py
Vector 255 Occ=0.000000D+00 E= 3.382685D+00
MO Center= 1.5D+00, 2.7D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.710501 9 C s 221 -6.612032 8 C s
279 -6.482691 10 C s 134 6.417026 5 C s
225 4.601764 8 C s 163 -4.423848 6 C s
281 -4.207497 10 C py 252 3.714843 9 C py
47 3.384532 2 C s 283 -3.195471 10 C s
Vector 256 Occ=0.000000D+00 E= 3.427120D+00
MO Center= 8.0D-01, 5.7D-01, 6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.102339 9 C s 320 2.592591 13 H s
105 -2.478501 4 O s 164 2.410349 6 C px
300 -2.377912 11 H s 280 -2.322813 10 C px
251 -1.893909 9 C px 169 -1.845184 6 C py
279 -1.849622 10 C s 197 -1.770796 7 C px
Vector 257 Occ=0.000000D+00 E= 3.446875D+00
MO Center= 1.4D-01, -8.2D-02, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.056232 5 C s 300 -2.900562 11 H s
225 2.817161 8 C s 47 -2.466707 2 C s
283 -2.409414 10 C s 281 -2.393195 10 C py
43 2.208389 2 C s 135 2.061047 5 C px
279 -1.718848 10 C s 62 -1.701166 2 C dxy
Vector 258 Occ=0.000000D+00 E= 3.461354D+00
MO Center= 1.5D+00, 2.2D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.554313 9 C s 76 -2.314656 3 C s
80 -2.238374 3 C s 134 2.156993 5 C s
283 -1.656000 10 C s 139 -1.560348 5 C px
284 -1.435084 10 C px 285 1.424264 10 C py
246 -1.319138 9 C s 256 -1.286972 9 C py
Vector 259 Occ=0.000000D+00 E= 3.469838D+00
MO Center= 1.8D+00, 4.2D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.954184 9 C s 196 1.621248 7 C s
136 1.406193 5 C py 225 -1.400642 8 C s
246 -1.322886 9 C s 139 -1.221568 5 C px
280 -1.221565 10 C px 350 -1.118311 16 H s
138 -1.074474 5 C s 269 -1.068572 9 C dzz
Vector 260 Occ=0.000000D+00 E= 3.480588D+00
MO Center= 1.3D+00, 1.9D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.527665 3 C s 135 2.346304 5 C px
255 2.301094 9 C px 139 2.194088 5 C px
196 -2.198111 7 C s 167 -1.819025 6 C s
226 -1.828060 8 C px 138 1.772725 5 C s
264 1.736881 9 C dxx 330 1.719740 14 H s
Vector 261 Occ=0.000000D+00 E= 3.497048D+00
MO Center= 4.2D-01, -7.2D-02, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.816923 2 C s 134 -4.310972 5 C s
76 -3.515638 3 C s 135 -2.675058 5 C px
225 -2.639129 8 C s 221 2.382527 8 C s
281 2.376065 10 C py 138 -2.164557 5 C s
279 2.157324 10 C s 163 2.056581 6 C s
Vector 262 Occ=0.000000D+00 E= 3.499203D+00
MO Center= 1.3D+00, 4.2D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.684146 4 O s 221 -1.969942 8 C s
340 1.602305 15 H s 255 -1.308087 9 C px
217 1.137188 8 C s 77 1.068882 3 C px
226 1.058506 8 C px 246 -1.021263 9 C s
164 0.965856 6 C px 264 -0.966275 9 C dxx
Vector 263 Occ=0.000000D+00 E= 3.508249D+00
MO Center= 1.9D-01, -2.0D-01, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.747263 9 C s 47 2.529380 2 C s
279 -2.391986 10 C s 134 1.932054 5 C s
163 -1.869445 6 C s 65 1.512228 2 C dyz
221 -1.437451 8 C s 43 -1.410993 2 C s
280 -1.412907 10 C px 49 -1.294405 2 C py
Vector 264 Occ=0.000000D+00 E= 3.542772D+00
MO Center= 7.1D-01, 3.4D-01, 8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.166927 3 C s 80 -2.907848 3 C s
105 -2.058600 4 O s 254 1.856447 9 C s
225 1.429226 8 C s 136 1.411539 5 C py
49 -1.320502 2 C py 284 -1.230558 10 C px
138 -1.136331 5 C s 164 1.140638 6 C px
Vector 265 Occ=0.000000D+00 E= 3.559686D+00
MO Center= 9.9D-01, 4.7D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.182096 6 C s 250 -4.686063 9 C s
279 3.798738 10 C s 225 -3.280778 8 C s
135 -2.558418 5 C px 138 -2.498299 5 C s
281 2.410742 10 C py 284 2.210873 10 C px
192 -2.085906 7 C s 139 -2.073942 5 C px
Vector 266 Occ=0.000000D+00 E= 3.565818D+00
MO Center= 4.7D-01, 2.4D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.756460 5 C s 78 1.970859 3 C py
76 -1.788724 3 C s 47 1.669685 2 C s
51 1.555653 2 C s 136 -1.382167 5 C py
80 1.326009 3 C s 255 1.283747 9 C px
281 -1.242591 10 C py 254 -1.231712 9 C s
Vector 267 Occ=0.000000D+00 E= 3.588221D+00
MO Center= 6.3D-02, 2.5D-02, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.211737 5 C s 78 2.178306 3 C py
51 1.818719 2 C s 136 -1.703978 5 C py
350 1.669649 16 H s 275 -1.519950 10 C s
105 -1.405620 4 O s 296 -1.360211 10 C dyy
62 1.336079 2 C dxy 300 1.268602 11 H s
Vector 268 Occ=0.000000D+00 E= 3.600226D+00
MO Center= 1.1D+00, 1.8D-01, -7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.937884 5 C s 221 -3.969201 8 C s
225 -3.106094 8 C s 192 -2.827681 7 C s
252 2.558954 9 C py 256 2.569020 9 C py
279 2.222742 10 C s 285 -2.233724 10 C py
149 -2.061462 5 C dxy 164 2.012925 6 C px
Vector 269 Occ=0.000000D+00 E= 3.618932D+00
MO Center= 8.7D-01, 2.0D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.093051 10 C s 250 -4.819113 9 C s
134 -4.780618 5 C s 275 -3.200645 10 C s
281 2.799270 10 C py 221 2.436722 8 C s
246 2.092677 9 C s 252 -2.063258 9 C py
136 2.031379 5 C py 340 -2.039550 15 H s
Vector 270 Occ=0.000000D+00 E= 3.653199D+00
MO Center= 7.3D-01, 5.3D-01, 3.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.747285 3 C s 221 4.319964 8 C s
168 -3.459383 6 C px 254 -3.168534 9 C s
340 -3.162794 15 H s 163 -3.132460 6 C s
135 3.100248 5 C px 192 -3.049268 7 C s
136 2.982402 5 C py 47 -2.802119 2 C s
Vector 271 Occ=0.000000D+00 E= 3.658164D+00
MO Center= 2.0D-01, 5.8D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.271960 3 C s 221 2.825375 8 C s
135 2.334713 5 C px 168 -2.217231 6 C px
139 2.098963 5 C px 254 -1.817551 9 C s
192 -1.803823 7 C s 167 -1.748308 6 C s
252 -1.703412 9 C py 255 1.600930 9 C px
Vector 272 Occ=0.000000D+00 E= 3.661018D+00
MO Center= 6.1D-01, -6.6D-03, 7.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.451051 10 C s 105 3.741491 4 O s
136 3.419984 5 C py 250 -3.159246 9 C s
78 -2.988566 3 C py 51 2.970706 2 C s
47 -2.954438 2 C s 221 2.847552 8 C s
134 -2.600055 5 C s 192 -2.128043 7 C s
Vector 273 Occ=0.000000D+00 E= 3.674627D+00
MO Center= 1.2D-01, -1.2D-01, 3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.256587 9 C s 47 -5.169723 2 C s
51 4.998306 2 C s 279 -4.676455 10 C s
221 -3.805752 8 C s 192 3.394846 7 C s
196 -2.969928 7 C s 168 2.438617 6 C px
80 -2.292044 3 C s 50 2.132728 2 C pz
Vector 274 Occ=0.000000D+00 E= 3.682499D+00
MO Center= 1.6D+00, 5.3D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.893454 9 C s 134 6.389043 5 C s
80 -6.236408 3 C s 279 -5.559005 10 C s
192 5.153578 7 C s 139 -4.705262 5 C px
221 -4.726031 8 C s 250 4.127371 9 C s
225 -3.971363 8 C s 251 -3.757481 9 C px
Vector 275 Occ=0.000000D+00 E= 3.693892D+00
MO Center= 4.6D-01, 2.0D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.899608 3 C s 135 3.846361 5 C px
254 -3.796728 9 C s 250 3.758407 9 C s
134 -3.166431 5 C s 80 2.805680 3 C s
280 -2.322496 10 C px 77 2.139820 3 C px
221 -1.998004 8 C s 139 1.814020 5 C px
Vector 276 Occ=0.000000D+00 E= 3.728082D+00
MO Center= 9.8D-01, 4.3D-02, 2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.666294 10 C s 136 3.735118 5 C py
134 -2.248544 5 C s 163 -2.168616 6 C s
78 -2.023261 3 C py 149 -2.017175 5 C dxy
310 -1.839269 12 H s 168 1.759399 6 C px
47 -1.726854 2 C s 105 1.681818 4 O s
Vector 277 Occ=0.000000D+00 E= 3.739757D+00
MO Center= 1.7D+00, 1.9D-01, -2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.601351 10 C s 136 4.441117 5 C py
47 -3.888031 2 C s 78 -3.287929 3 C py
134 -2.823058 5 C s 80 -2.478972 3 C s
105 2.250863 4 O s 192 -2.208966 7 C s
138 -2.101404 5 C s 281 1.869236 10 C py
Vector 278 Occ=0.000000D+00 E= 3.747070D+00
MO Center= 1.3D+00, 2.5D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.885378 9 C s 80 -1.693218 3 C s
134 1.666838 5 C s 105 -1.436836 4 O s
77 -1.400394 3 C px 340 1.243855 15 H s
51 1.197707 2 C s 139 -1.198999 5 C px
246 -1.005955 9 C s 192 -0.991696 7 C s
Vector 279 Occ=0.000000D+00 E= 3.769101D+00
MO Center= 1.5D-01, 2.5D-01, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.147073 10 C s 250 -4.974059 9 C s
136 4.086518 5 C py 192 -4.029218 7 C s
51 3.849057 2 C s 135 -3.699934 5 C px
138 -3.424735 5 C s 196 3.314412 7 C s
281 3.173403 10 C py 164 2.975169 6 C px
Vector 280 Occ=0.000000D+00 E= 3.777200D+00
MO Center= 1.3D+00, 6.1D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.987368 7 C s 163 3.789912 6 C s
51 2.667198 2 C s 250 -2.630721 9 C s
221 2.444628 8 C s 196 1.737268 7 C s
134 -1.618754 5 C s 138 -1.583226 5 C s
279 1.390786 10 C s 310 1.322135 12 H s
Vector 281 Occ=0.000000D+00 E= 3.805091D+00
MO Center= 1.2D+00, 9.1D-01, -9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.402805 10 C s 135 -2.977105 5 C px
196 2.854408 7 C s 77 -2.277529 3 C px
254 -2.185908 9 C s 281 2.135375 10 C py
267 1.664769 9 C dyy 340 -1.631297 15 H s
76 -1.565976 3 C s 217 -1.516031 8 C s
Vector 282 Occ=0.000000D+00 E= 3.818759D+00
MO Center= 1.7D+00, 9.0D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.861859 7 C s 221 -5.694848 8 C s
250 5.030643 9 C s 227 -4.068352 8 C py
279 -3.890529 10 C s 163 -3.562521 6 C s
254 -3.491261 9 C s 255 -3.311135 9 C px
222 3.259169 8 C px 134 2.867168 5 C s
Vector 283 Occ=0.000000D+00 E= 3.831688D+00
MO Center= 9.4D-01, 6.3D-01, 4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.541957 6 C s 136 -4.816518 5 C py
192 -4.633868 7 C s 134 -4.159297 5 C s
250 -4.160193 9 C s 135 -3.179284 5 C px
165 -3.074184 6 C py 221 2.830452 8 C s
280 2.774360 10 C px 254 2.617300 9 C s
Vector 284 Occ=0.000000D+00 E= 3.849556D+00
MO Center= 1.4D+00, 4.8D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.972672 7 C s 134 7.543011 5 C s
163 -6.285456 6 C s 221 -6.164453 8 C s
279 -4.440966 10 C s 227 3.791838 8 C py
281 -3.357960 10 C py 194 -3.296776 7 C py
250 3.232980 9 C s 223 -2.987474 8 C py
Vector 285 Occ=0.000000D+00 E= 3.864801D+00
MO Center= 1.3D+00, 6.9D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.554266 7 C s 163 -8.104327 6 C s
221 -7.465609 8 C s 279 -7.481899 10 C s
134 6.804783 5 C s 250 6.075889 9 C s
135 4.883450 5 C px 281 -3.596167 10 C py
194 -3.256735 7 C py 165 2.898839 6 C py
Vector 286 Occ=0.000000D+00 E= 3.879272D+00
MO Center= 4.4D-01, 4.5D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.882504 7 C s 279 -9.219413 10 C s
51 7.371904 2 C s 250 6.927583 9 C s
163 -5.873375 6 C s 221 -5.820750 8 C s
134 5.659586 5 C s 225 -5.512760 8 C s
135 4.398910 5 C px 139 3.676896 5 C px
Vector 287 Occ=0.000000D+00 E= 3.918017D+00
MO Center= 1.0D+00, 4.7D-01, -7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 4.770981 8 C s 192 -4.303148 7 C s
254 4.321114 9 C s 76 -4.169673 3 C s
135 -4.060962 5 C px 250 -3.985240 9 C s
163 3.511413 6 C s 279 3.426641 10 C s
275 -2.908521 10 C s 77 -2.637395 3 C px
Vector 288 Occ=0.000000D+00 E= 3.927366D+00
MO Center= 1.3D+00, 4.2D-01, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 3.850969 8 C s 192 -3.518084 7 C s
135 -3.424582 5 C px 163 3.340943 6 C s
254 3.347380 9 C s 279 3.225911 10 C s
76 -2.884689 3 C s 250 -2.888982 9 C s
196 -2.427251 7 C s 51 -2.196786 2 C s
Vector 289 Occ=0.000000D+00 E= 3.959314D+00
MO Center= 8.4D-01, 4.6D-01, 2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.194061 7 C s 163 -4.376946 6 C s
192 3.730387 7 C s 76 3.253021 3 C s
254 -3.179043 9 C s 47 -2.847818 2 C s
135 2.298237 5 C px 238 2.196261 8 C dyy
134 2.152168 5 C s 236 -2.138898 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.997435D+00
MO Center= 7.3D-01, 4.0D-01, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -4.353023 10 C dyy 135 4.023830 5 C px
225 3.749947 8 C s 350 3.738579 16 H s
149 -2.955973 5 C dxy 51 2.866703 2 C s
340 -2.693294 15 H s 91 -2.343892 3 C dxy
281 -2.349514 10 C py 267 2.327666 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.020654D+00
MO Center= 1.3D-01, 3.2D-01, 3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.832934 8 C s 196 4.643650 7 C s
168 -4.198165 6 C px 279 -4.063877 10 C s
265 4.028165 9 C dxy 294 3.753253 10 C dxy
350 -3.759976 16 H s 135 3.711119 5 C px
340 3.490125 15 H s 134 3.216758 5 C s
Vector 292 Occ=0.000000D+00 E= 4.059335D+00
MO Center= -6.5D-01, -9.1D-01, 1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.098000 9 C s 80 -2.713295 3 C s
77 -2.645303 3 C px 105 -2.570484 4 O s
135 -2.181953 5 C px 139 -2.140037 5 C px
284 -1.929601 10 C px 167 1.910791 6 C s
140 1.734509 5 C py 255 -1.651565 9 C px
Vector 293 Occ=0.000000D+00 E= 4.103651D+00
MO Center= 2.0D+00, -4.5D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.789175 3 C s 294 -2.802427 10 C dxy
192 2.195335 7 C s 265 -2.061382 9 C dxy
284 1.938360 10 C px 51 -1.892190 2 C s
350 1.721159 16 H s 254 -1.663022 9 C s
151 -1.648869 5 C dyy 138 1.578145 5 C s
Vector 294 Occ=0.000000D+00 E= 4.115113D+00
MO Center= 1.1D+00, -1.3D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.394669 10 C dxy 265 3.334971 9 C dxy
192 -2.883533 7 C s 254 -2.665718 9 C s
196 2.516840 7 C s 350 -2.034739 16 H s
238 -1.987562 8 C dyy 178 -1.858784 6 C dxy
151 1.813127 5 C dyy 167 -1.767251 6 C s
Vector 295 Occ=0.000000D+00 E= 4.126739D+00
MO Center= 1.1D+00, 3.9D-01, -6.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.227953 8 C py 168 4.158180 6 C px
283 -3.654556 10 C s 136 -3.479478 5 C py
255 -3.395788 9 C px 197 3.299587 7 C px
167 3.198573 6 C s 149 -3.131630 5 C dxy
284 -3.067882 10 C px 294 2.493357 10 C dxy
Vector 296 Occ=0.000000D+00 E= 4.148062D+00
MO Center= 6.2D-01, -3.6D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.249862 3 C s 254 -3.236629 9 C s
134 -2.634494 5 C s 76 2.536176 3 C s
51 -2.496101 2 C s 284 1.525689 10 C px
138 1.495766 5 C s 77 1.413395 3 C px
140 -1.330776 5 C py 139 1.273786 5 C px
Vector 297 Occ=0.000000D+00 E= 4.160577D+00
MO Center= 2.5D+00, -4.1D-01, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.908410 3 C s 134 1.800998 5 C s
51 1.756428 2 C s 80 -1.583740 3 C s
254 1.453582 9 C s 284 -0.889176 10 C px
335 -0.712371 14 H pz 250 -0.698758 9 C s
345 0.690474 15 H pz 348 -0.673212 15 H pz
Vector 298 Occ=0.000000D+00 E= 4.170578D+00
MO Center= 6.9D-01, 1.9D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.953300 2 C s 134 1.663231 5 C s
279 -1.611521 10 C s 136 -1.303018 5 C py
47 1.041179 2 C s 325 0.994764 13 H pz
281 -0.977462 10 C py 81 0.914427 3 C px
82 0.890796 3 C py 328 -0.881990 13 H pz
Vector 299 Occ=0.000000D+00 E= 4.181438D+00
MO Center= -4.0D-01, -4.6D-02, 6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.682179 5 C s 51 5.088174 2 C s
279 -4.640049 10 C s 76 -3.754860 3 C s
281 -2.180283 10 C py 80 -2.107749 3 C s
163 -2.032109 6 C s 275 1.956118 10 C s
130 -1.731248 5 C s 91 1.655944 3 C dxy
Vector 300 Occ=0.000000D+00 E= 4.221195D+00
MO Center= -1.1D+00, -5.5D-01, 1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.439208 5 C s 279 -3.304387 10 C s
192 2.743908 7 C s 76 -2.608614 3 C s
221 -2.419750 8 C s 130 -2.037513 5 C s
275 1.973078 10 C s 250 1.956620 9 C s
91 1.538217 3 C dxy 151 -1.518690 5 C dyy
Vector 301 Occ=0.000000D+00 E= 4.234872D+00
MO Center= 9.3D-01, 5.5D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.186114 2 C s 196 -4.118995 7 C s
149 -3.855456 5 C dxy 279 3.152637 10 C s
168 2.944603 6 C px 163 -2.917465 6 C s
221 -2.505293 8 C s 235 2.455256 8 C dxx
330 -2.332634 14 H s 180 2.155718 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.242846D+00
MO Center= 9.3D-01, 4.1D-01, 6.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 4.613183 8 C s 217 -3.851968 8 C s
330 3.678598 14 H s 192 -3.601556 7 C s
235 -3.535557 8 C dxx 225 -3.475329 8 C s
254 2.728610 9 C s 178 -2.590150 6 C dxy
139 -2.452865 5 C px 167 2.214445 6 C s
Vector 303 Occ=0.000000D+00 E= 4.249646D+00
MO Center= 1.0D+00, -2.6D-02, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -4.729423 9 C s 163 4.623624 6 C s
134 -4.152382 5 C s 51 3.472007 2 C s
340 -3.487618 15 H s 265 -3.138417 9 C dxy
246 2.984794 9 C s 221 2.910380 8 C s
192 -2.810400 7 C s 267 2.362046 9 C dyy
Vector 304 Occ=0.000000D+00 E= 4.280612D+00
MO Center= 1.1D+00, 5.3D-02, -7.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.922076 10 C s 163 4.012425 6 C s
134 -3.841987 5 C s 148 3.492648 5 C dxx
51 3.083488 2 C s 130 3.075519 5 C s
254 -2.602832 9 C s 265 2.325439 9 C dxy
159 -2.295102 6 C s 139 2.275453 5 C px
Vector 305 Occ=0.000000D+00 E= 4.296482D+00
MO Center= 5.1D-01, 9.2D-02, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.862182 5 C s 279 -6.152875 10 C s
250 4.755638 9 C s 320 3.021234 13 H s
76 -2.990199 3 C s 139 -2.584700 5 C px
196 2.384699 7 C s 330 -2.334560 14 H s
235 2.173512 8 C dxx 178 2.103744 6 C dxy
Vector 306 Occ=0.000000D+00 E= 4.322644D+00
MO Center= -2.1D-01, -4.6D-01, 7.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.930924 10 C s 250 -3.317816 9 C s
51 3.191839 2 C s 47 2.521167 2 C s
296 -2.381895 10 C dyy 275 -2.291129 10 C s
168 2.274404 6 C px 254 2.247805 9 C s
221 2.162953 8 C s 350 1.989309 16 H s
Vector 307 Occ=0.000000D+00 E= 4.354357D+00
MO Center= 1.5D+00, 4.1D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.891614 9 C s 279 -6.879147 10 C s
192 4.115063 7 C s 221 -3.730250 8 C s
196 -3.326245 7 C s 148 3.094081 5 C dxx
320 2.885056 13 H s 164 -2.792816 6 C px
251 -2.696496 9 C px 340 2.644468 15 H s
Vector 308 Occ=0.000000D+00 E= 4.367654D+00
MO Center= 1.1D+00, 1.9D-01, -8.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -6.147187 10 C s 225 5.996736 8 C s
250 5.917722 9 C s 350 -4.977686 16 H s
192 4.625820 7 C s 275 4.512611 10 C s
296 4.128548 10 C dyy 196 -4.074164 7 C s
159 3.664226 6 C s 246 -3.638348 9 C s
Vector 309 Occ=0.000000D+00 E= 4.425686D+00
MO Center= 3.0D+00, 4.4D-01, -6.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.987858 8 C s 250 -5.251729 9 C s
223 -4.445144 8 C py 252 -4.215679 9 C py
225 -3.568264 8 C s 283 3.396614 10 C s
281 2.984613 10 C py 255 2.855895 9 C px
227 2.832948 8 C py 265 2.836116 9 C dxy
Vector 310 Occ=0.000000D+00 E= 4.486916D+00
MO Center= 1.6D+00, -2.0D-01, -3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.879651 9 C s 246 -3.582520 9 C s
196 3.073340 7 C s 238 2.930960 8 C dyy
264 -2.924285 9 C dxx 275 2.899667 10 C s
47 2.736595 2 C s 134 -2.601543 5 C s
217 2.513516 8 C s 267 -2.424855 9 C dyy
Vector 311 Occ=0.000000D+00 E= 4.520511D+00
MO Center= 1.3D+00, 3.6D-01, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.446139 5 C py 280 -6.119352 10 C px
163 -5.307322 6 C s 223 -5.079069 8 C py
227 4.948170 8 C py 251 -4.520870 9 C px
164 4.452188 6 C px 165 4.286174 6 C py
168 -4.156274 6 C px 167 -3.874637 6 C s
Vector 312 Occ=0.000000D+00 E= 4.555862D+00
MO Center= 1.5D+00, 3.3D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -6.875560 16 H s 294 6.819360 10 C dxy
340 6.257343 15 H s 265 6.176683 9 C dxy
196 -5.334501 7 C s 254 5.043110 9 C s
279 4.809111 10 C s 296 4.646488 10 C dyy
192 4.170148 7 C s 267 -3.709936 9 C dyy
Vector 313 Occ=0.000000D+00 E= 4.631608D+00
MO Center= 9.8D-01, 4.0D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.354870 5 C s 151 -5.564651 5 C dyy
340 4.686651 15 H s 246 -4.384213 9 C s
130 -4.201213 5 C s 275 3.969614 10 C s
163 -3.943404 6 C s 267 -3.870144 9 C dyy
293 3.824123 10 C dxx 178 3.618559 6 C dxy
Vector 314 Occ=0.000000D+00 E= 4.705293D+00
MO Center= -1.5D+00, -1.2D+00, -3.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.692358 1 Cl s 5 5.543319 1 Cl s
32 -4.001791 1 Cl dxx 35 -3.986320 1 Cl dyy
37 -3.951085 1 Cl dzz 51 -3.796367 2 C s
254 3.645919 9 C s 283 3.269481 10 C s
4 -3.251706 1 Cl s 26 -2.762053 1 Cl dxx
Vector 315 Occ=0.000000D+00 E= 4.721869D+00
MO Center= -9.0D-02, -1.1D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.628379 2 C s 76 5.837803 3 C s
6 -5.192398 1 Cl s 80 -5.184947 3 C s
178 4.321146 6 C dxy 163 -3.853126 6 C s
330 -3.802807 14 H s 148 3.578858 5 C dxx
320 3.455587 13 H s 279 -3.245212 10 C s
Vector 316 Occ=0.000000D+00 E= 4.845366D+00
MO Center= 1.9D+00, -3.1D-02, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.456980 5 C px 250 3.275434 9 C s
80 3.222985 3 C s 320 3.019175 13 H s
178 2.972261 6 C dxy 138 2.900304 5 C s
163 -2.623598 6 C s 254 -2.331465 9 C s
196 -2.096409 7 C s 225 1.761306 8 C s
Vector 317 Occ=0.000000D+00 E= 4.861578D+00
MO Center= -2.3D-01, -3.1D-01, 6.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.306068 2 C s 279 3.273444 10 C s
294 2.620352 10 C dxy 350 -2.430464 16 H s
330 2.381653 14 H s 192 -2.300417 7 C s
167 -2.170235 6 C s 163 2.024455 6 C s
22 -1.891538 1 Cl s 81 1.883622 3 C px
Vector 318 Occ=0.000000D+00 E= 4.987453D+00
MO Center= 1.5D+00, 6.9D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.474776 2 C s 134 -3.543806 5 C s
139 2.537861 5 C px 151 2.511947 5 C dyy
178 -2.522033 6 C dxy 254 -2.358530 9 C s
225 2.192724 8 C s 221 1.987019 8 C s
279 1.974354 10 C s 167 -1.853098 6 C s
Vector 319 Occ=0.000000D+00 E= 5.107837D+00
MO Center= 9.6D-01, 3.7D-01, -8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.984565 3 C s 139 3.851270 5 C px
138 3.831930 5 C s 225 3.308820 8 C s
196 -3.142013 7 C s 254 -2.732181 9 C s
131 -1.814076 5 C px 285 -1.673296 10 C py
51 -1.568476 2 C s 169 1.472949 6 C py
Vector 320 Occ=0.000000D+00 E= 5.207027D+00
MO Center= -1.5D+00, 1.4D-01, 9.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -1.261221 3 C dxy 83 1.250716 3 C pz
80 -1.117231 3 C s 81 -1.101684 3 C px
51 -1.086283 2 C s 139 -1.036390 5 C px
255 -1.036450 9 C px 53 -1.029169 2 C py
225 1.025686 8 C s 57 -0.999019 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.222109D+00
MO Center= 7.3D-01, 1.5D+00, -3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.917854 8 C s 168 -2.622793 6 C px
254 -2.480318 9 C s 140 -1.965387 5 C py
226 -1.965120 8 C px 167 -1.722764 6 C s
80 1.420281 3 C s 189 1.416047 7 C px
322 -1.299083 13 H s 196 1.216226 7 C s
Vector 322 Occ=0.000000D+00 E= 5.246685D+00
MO Center= 2.0D+00, 2.8D-01, -3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.796512 9 C dyy 149 1.712699 5 C dxy
350 1.697563 16 H s 217 -1.442921 8 C s
246 1.424472 9 C s 132 1.412909 5 C py
161 1.387675 6 C py 218 1.391173 8 C px
277 1.324058 10 C py 294 -1.325954 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262072D+00
MO Center= -5.2D-01, 8.3D-01, 5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.032375 2 C s 225 1.691573 8 C s
283 -1.656174 10 C s 136 -1.445559 5 C py
149 -1.438061 5 C dxy 80 -1.364595 3 C s
169 1.177667 6 C py 91 -1.171443 3 C dxy
280 1.169434 10 C px 284 -1.112080 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321713D+00
MO Center= 1.7D+00, -8.0D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.301558 10 C dxy 265 3.265208 9 C dxy
296 2.822801 10 C dyy 340 2.698047 15 H s
350 -2.677857 16 H s 267 -2.589757 9 C dyy
246 -2.397034 9 C s 275 2.284695 10 C s
196 -2.140665 7 C s 235 2.038629 8 C dxx
Vector 325 Occ=0.000000D+00 E= 5.373872D+00
MO Center= 1.5D+00, 4.4D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.817813 5 C dxy 276 -2.468688 10 C px
51 -2.404003 2 C s 247 -2.267859 9 C px
227 2.234413 8 C py 283 2.183193 10 C s
132 2.145421 5 C py 219 -2.075816 8 C py
236 1.886431 8 C dxy 255 1.839064 9 C px
Vector 326 Occ=0.000000D+00 E= 5.547920D+00
MO Center= -1.2D+00, 1.1D+00, 3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -3.597870 5 C dxy 47 3.390303 2 C s
77 2.808571 3 C px 135 2.816870 5 C px
167 2.533983 6 C s 51 -2.080006 2 C s
134 -2.031359 5 C s 196 -2.027205 7 C s
296 -1.949721 10 C dyy 138 1.889275 5 C s
Vector 327 Occ=0.000000D+00 E= 6.372750D+00
MO Center= -1.5D+00, 1.3D+00, 3.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.476986 3 C dxy 73 2.072849 3 C px
74 -1.947694 3 C py 103 -1.853611 4 O py
163 1.859939 6 C s 151 1.841480 5 C dyy
294 1.650003 10 C dxy 72 -1.554767 3 C s
102 1.485123 4 O px 93 -1.459232 3 C dyy
Vector 328 Occ=0.000000D+00 E= 6.955230D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.524389 2 C s 225 -1.355722 8 C s
115 1.276735 4 O dxz 196 1.267211 7 C s
284 1.230411 10 C px 167 -0.985348 6 C s
117 0.854807 4 O dyz 283 0.771213 10 C s
254 -0.741903 9 C s 121 -0.681373 4 O dxz
Vector 329 Occ=0.000000D+00 E= 7.018927D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.714703 2 C s 139 1.449242 5 C px
80 1.362715 3 C s 91 -1.280486 3 C dxy
254 -1.285413 9 C s 138 1.249883 5 C s
196 -1.234446 7 C s 47 -1.161389 2 C s
169 1.038618 6 C py 283 -1.042288 10 C s
Vector 330 Occ=0.000000D+00 E= 7.192862D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.369650 4 O dyz 115 -1.182819 4 O dxz
123 -1.017471 4 O dyz 134 -0.880569 5 C s
121 0.874327 4 O dxz 136 0.878383 5 C py
279 0.683620 10 C s 94 -0.646536 3 C dyz
151 0.572834 5 C dyy 280 -0.573254 10 C px
Vector 331 Occ=0.000000D+00 E= 7.402777D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.517545 5 C dxy 80 1.396854 3 C s
91 1.222693 3 C dxy 93 1.227405 3 C dyy
279 -1.183421 10 C s 105 -1.166633 4 O s
138 1.152336 5 C s 106 -1.120416 4 O px
47 1.098707 2 C s 94 -1.100682 3 C dyz
Vector 332 Occ=0.000000D+00 E= 7.457707D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.234775 4 O s 134 -2.995581 5 C s
47 -2.741167 2 C s 78 -2.742784 3 C py
279 2.637732 10 C s 90 -2.498063 3 C dxx
51 -2.369542 2 C s 107 -2.371892 4 O py
93 -2.116031 3 C dyy 76 1.885590 3 C s
Vector 333 Occ=0.000000D+00 E= 8.749708D+00
MO Center= 1.8D+00, 2.8D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.608494 9 C s 275 3.309761 10 C s
217 2.936000 8 C s 130 2.834975 5 C s
159 2.485381 6 C s 279 2.472225 10 C s
188 2.361067 7 C s 80 -2.242124 3 C s
250 2.252414 9 C s 134 2.215696 5 C s
Vector 334 Occ=0.000000D+00 E= 8.874742D+00
MO Center= 1.4D+00, 6.7D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.874520 6 C s 246 -3.230363 9 C s
188 3.212440 7 C s 250 -3.121592 9 C s
163 3.060782 6 C s 275 -2.592249 10 C s
47 -2.357864 2 C s 225 -2.107900 8 C s
196 1.898120 7 C s 176 -1.831033 6 C dzz
Vector 335 Occ=0.000000D+00 E= 8.876305D+00
MO Center= 1.1D+00, 5.2D-01, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.685885 2 C s 130 -3.601923 5 C s
188 3.393903 7 C s 221 3.173511 8 C s
217 3.149921 8 C s 134 -3.121112 5 C s
275 -2.412696 10 C s 76 -2.312204 3 C s
43 2.194543 2 C s 147 1.730872 5 C dzz
Vector 336 Occ=0.000000D+00 E= 8.900975D+00
MO Center= -8.5D-01, -4.6D-01, 7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.375990 2 C s 43 5.106148 2 C s
55 -2.843462 2 C dxx 58 -2.827176 2 C dyy
60 -2.837132 2 C dzz 66 -2.679124 2 C dzz
61 -2.659181 2 C dxx 64 -2.626989 2 C dyy
254 2.088829 9 C s 221 -1.910048 8 C s
Vector 337 Occ=0.000000D+00 E= 8.984965D+00
MO Center= -6.1D-01, 5.3D-01, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.105493 3 C s 72 5.618810 3 C s
87 -2.858949 3 C dyy 89 -2.837374 3 C dzz
84 -2.820613 3 C dxx 93 -2.634728 3 C dyy
90 -2.394610 3 C dxx 95 -2.395020 3 C dzz
51 -2.239980 2 C s 275 -1.647217 10 C s
Vector 338 Occ=0.000000D+00 E= 9.096265D+00
MO Center= 1.6D+00, 4.8D-01, -2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.867020 7 C s 279 -6.530209 10 C s
192 -4.557216 7 C s 225 -4.393622 8 C s
134 3.978548 5 C s 188 -3.381570 7 C s
250 3.252857 9 C s 254 -3.045428 9 C s
275 -3.045128 10 C s 76 -2.958110 3 C s
Vector 339 Occ=0.000000D+00 E= 9.120197D+00
MO Center= 1.8D+00, 5.8D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.935903 8 C s 250 5.399571 9 C s
221 -5.162055 8 C s 254 -5.121988 9 C s
163 4.956000 6 C s 134 -4.487045 5 C s
283 -3.651141 10 C s 167 -3.448034 6 C s
168 -3.185731 6 C px 139 3.067434 5 C px
Vector 340 Occ=0.000000D+00 E= 9.219967D+00
MO Center= 1.8D+00, 8.4D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.962801 7 C s 163 6.461583 6 C s
221 6.026154 8 C s 134 -5.740505 5 C s
250 -5.711552 9 C s 279 5.527388 10 C s
196 3.572728 7 C s 225 -3.399840 8 C s
188 -2.890369 7 C s 51 2.458890 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446144D+01
MO Center= -2.3D+00, -1.9D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.489622 1 Cl s 5 4.838967 1 Cl s
3 -3.142855 1 Cl s 26 -2.645171 1 Cl dxx
29 -2.645911 1 Cl dyy 31 -2.644793 1 Cl dzz
51 -2.464588 2 C s 32 -2.137592 1 Cl dxx
35 -2.133321 1 Cl dyy 37 -2.135067 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793308D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.586704 4 O s 105 7.280709 4 O s
113 -3.320355 4 O dxx 116 -3.321251 4 O dyy
118 -3.316826 4 O dzz 80 2.862650 3 C s
124 -2.826527 4 O dzz 119 -2.786646 4 O dxx
122 -2.769458 4 O dyy 51 2.322226 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609714D+01
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.614647 1 Cl py 8 2.593259 1 Cl py
12 -2.094840 1 Cl pz 9 -2.077842 1 Cl pz
14 -1.862256 1 Cl py 80 1.511563 3 C s
15 1.494156 1 Cl pz 196 1.478306 7 C s
254 -1.462665 9 C s 284 1.365120 10 C px
Vector 344 Occ=0.000000D+00 E= 2.622229D+01
MO Center= -2.3D+00, -1.8D+00, -1.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.816813 1 Cl px 7 2.796827 1 Cl px
13 -2.023634 1 Cl px 12 -1.924188 1 Cl pz
9 -1.910876 1 Cl pz 15 1.386774 1 Cl pz
196 -1.380967 7 C s 284 -1.204134 10 C px
16 1.130957 1 Cl px 255 -1.100237 9 C px
Vector 345 Occ=0.000000D+00 E= 2.732193D+01
MO Center= -2.3D+00, -1.8D+00, -1.0D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.996321 2 C s 8 -2.251917 1 Cl py
11 -2.244955 1 Cl py 9 -2.041951 1 Cl pz
12 -2.035338 1 Cl pz 7 -1.890705 1 Cl px
10 -1.885243 1 Cl px 14 1.762849 1 Cl py
15 1.602149 1 Cl pz 13 1.474936 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.459182D+01
MO Center= 1.7D+00, 6.6D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.469677 7 C s 279 3.243052 10 C s
254 3.213807 9 C s 196 -2.979059 7 C s
80 -2.902867 3 C s 47 2.861336 2 C s
246 2.828462 9 C s 192 2.770028 7 C s
184 -2.337421 7 C s 159 2.245657 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526203D+01
MO Center= -1.1D+00, -5.5D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.955111 2 C s 43 4.648934 2 C s
39 -4.171914 2 C s 61 -3.016114 2 C dxx
64 -3.007652 2 C dyy 66 -2.979926 2 C dzz
58 -2.563663 2 C dyy 60 -2.570896 2 C dzz
55 -2.548939 2 C dxx 225 2.481484 8 C s
Vector 348 Occ=0.000000D+00 E= 3.569825D+01
MO Center= 1.5D+00, 7.1D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.069464 3 C s 221 -5.038958 8 C s
225 3.720400 8 C s 217 -3.386767 8 C s
163 3.212965 6 C s 47 -3.037436 2 C s
213 2.594719 8 C s 159 2.506689 6 C s
192 2.505305 7 C s 246 -2.319274 9 C s
Vector 349 Occ=0.000000D+00 E= 3.583579D+01
MO Center= 1.8D+00, 6.7D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.347727 9 C s 196 6.260747 7 C s
254 -4.800671 9 C s 192 -4.716584 7 C s
188 -3.949572 7 C s 140 -3.587529 5 C py
168 -3.306691 6 C px 279 -3.193759 10 C s
76 3.096512 3 C s 246 2.803144 9 C s
Vector 350 Occ=0.000000D+00 E= 3.593770D+01
MO Center= 1.2D+00, 3.9D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.518812 7 C s 225 -5.816642 8 C s
279 -5.822465 10 C s 76 -4.241759 3 C s
221 4.003080 8 C s 163 3.857469 6 C s
159 3.378016 6 C s 275 -3.372014 10 C s
138 -3.201314 5 C s 283 3.154962 10 C s
Vector 351 Occ=0.000000D+00 E= 3.615499D+01
MO Center= 7.7D-01, 6.8D-01, -3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.410121 8 C s 221 -5.326021 8 C s
250 4.275835 9 C s 76 -4.226677 3 C s
163 4.196368 6 C s 254 -4.088594 9 C s
283 -4.086771 10 C s 72 -3.669631 3 C s
80 3.313093 3 C s 134 -3.207200 5 C s
Vector 352 Occ=0.000000D+00 E= 3.625558D+01
MO Center= 6.9D-01, 2.3D-01, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.713260 5 C s 225 -4.663197 8 C s
130 4.102115 5 C s 76 -4.028782 3 C s
275 3.499672 10 C s 126 -3.213668 5 C s
151 -2.808858 5 C dyy 250 -2.424211 9 C s
254 2.422688 9 C s 168 2.398916 6 C px
Vector 353 Occ=0.000000D+00 E= 3.649991D+01
MO Center= 1.4D+00, 6.0D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.258051 6 C s 134 -5.530930 5 C s
192 -5.457824 7 C s 279 5.244632 10 C s
221 5.090985 8 C s 250 -5.063676 9 C s
76 3.825885 3 C s 196 3.288239 7 C s
275 3.180870 10 C s 225 -3.054694 8 C s
Vector 354 Occ=0.000000D+00 E= 6.749347D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.354222 4 O s 101 5.185371 4 O s
97 -4.358280 4 O s 80 3.259005 3 C s
96 2.717038 4 O s 254 -2.605758 9 C s
51 2.580477 2 C s 124 -2.580725 4 O dzz
119 -2.558030 4 O dxx 122 -2.549579 4 O dyy
Vector 355 Occ=0.000000D+00 E= 2.212341D+02
MO Center= -2.3D+00, -1.8D+00, -1.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979164 1 Cl s 3 -1.766854 1 Cl s
1 -1.555307 1 Cl s 6 1.233675 1 Cl s
5 1.081208 1 Cl s 4 0.775136 1 Cl s
26 -0.625447 1 Cl dxx 29 -0.625570 1 Cl dyy
31 -0.625328 1 Cl dzz 51 -0.576329 2 C s
center of mass
--------------
x = -0.09700320 y = -0.01718003 z = -0.01118469
moments of inertia (a.u.)
------------------
1128.741889688542 -705.528957769253 331.729630424343
-705.528957769253 2305.330928710427 11.651260192231
331.729630424343 11.651260192231 3166.787133141195
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -2.004082 -0.744558 -0.744558 -0.514965
1 0 1 0 -2.917910 -0.894067 -0.894067 -1.129775
1 0 0 1 0.953967 0.037839 0.037839 0.878290
2 2 0 0 -77.392345 -606.474980 -606.474980 1135.557615
2 1 1 0 -13.154810 -179.732629 -179.732629 346.310448
2 1 0 1 1.917954 94.426905 94.426905 -186.935856
2 0 2 0 -70.297564 -293.656138 -293.656138 517.014711
2 0 1 1 1.607818 5.549278 5.549278 -9.490738
2 0 0 2 -52.391953 -65.975123 -65.975123 79.558293
Line search:
step= 1.00 grad=-1.6D-03 hess= 6.1D-04 energy= -844.005142 mode=downhill
new step= 1.27 predicted energy= -844.005187
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 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.35404999 -1.84880068 -0.12578296
2 C 6.0000 -1.57638897 -0.73254642 1.08495291
3 C 6.0000 -0.99464603 0.54024488 0.43558366
4 O 8.0000 -1.74055276 1.50986175 0.34837316
5 C 6.0000 0.41898896 0.53897862 0.04254610
6 C 6.0000 1.11189597 1.76662640 -0.08310406
7 C 6.0000 2.47093309 1.90226499 -0.43811782
8 C 6.0000 3.08840416 0.64804063 -0.65596083
9 C 6.0000 2.45584064 -0.59801621 -0.52446144
10 C 6.0000 1.11630006 -0.66322982 -0.17730190
11 H 1.0000 -0.83076749 -1.31958498 1.61076509
12 H 1.0000 -2.36387630 -0.43393434 1.76667263
13 H 1.0000 0.52061471 2.65236441 0.13900692
14 H 1.0000 4.13574309 0.62098780 -0.96483606
15 H 1.0000 2.99821311 -1.52038419 -0.71752302
16 H 1.0000 0.61999789 -1.62198755 -0.11023708
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7933545612
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5959811453 -1.0565041480 0.9020479020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11420E-06
Largest S eigenvalue : 4.80767E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.11D-06 2.70D-06 4.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 1487.4
Time prior to 1st pass: 1487.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0051256323 -1.37D+03 3.34D-04 3.96D-04 1513.4
d= 0,ls=0.0,diis 2 -844.0051846042 -5.90D-05 2.39D-04 2.18D-05 1539.1
d= 0,ls=0.0,diis 3 -844.0051804800 4.12D-06 1.32D-04 5.15D-05 1565.1
d= 0,ls=0.0,diis 4 -844.0051871481 -6.67D-06 2.40D-05 3.10D-06 1591.1
d= 0,ls=0.0,diis 5 -844.0051875503 -4.02D-07 4.67D-06 2.60D-07 1617.1
Total DFT energy = -844.005187550289
One electron energy = -2220.140711981669
Coulomb energy = 928.013748577039
Exchange-Corr. energy = -82.671578706906
Nuclear repulsion energy = 530.793354561247
Numeric. integr. density = 79.999961157702
Total iterative time = 129.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014443D+02
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.899005D+01
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463366 4 O s
105 0.040723 4 O s
Vector 3 Occ=2.000000D+00 E=-1.014020D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565243 3 C s 68 0.452981 3 C s
76 0.065130 3 C s 72 0.031393 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012691D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565209 2 C s 39 0.453218 2 C s
47 0.073492 2 C s 43 0.027220 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003758D+01
MO Center= 4.6D-01, 4.7D-01, 3.0D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.548223 5 C s 126 0.439031 5 C s
270 0.137238 10 C s 271 0.109923 10 C s
134 0.053275 5 C s 130 0.034845 5 C s
225 -0.025070 8 C s
Vector 6 Occ=2.000000D+00 E=-1.003646D+01
MO Center= 1.1D+00, -5.9D-01, -1.6D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.547768 10 C s 271 0.438794 10 C s
125 -0.137377 5 C s 126 -0.110057 5 C s
279 0.045518 10 C s 196 -0.041770 7 C s
275 0.036319 10 C s 225 0.026422 8 C s
Vector 7 Occ=2.000000D+00 E=-1.002910D+01
MO Center= 2.5D+00, -6.0D-01, -5.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564559 9 C s 242 0.452385 9 C s
250 0.059146 9 C s 225 0.035519 8 C s
246 0.034012 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001619D+01
MO Center= 3.1D+00, 6.5D-01, -6.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565060 8 C s 213 0.452830 8 C s
221 0.066199 8 C s 225 -0.055381 8 C s
217 0.031351 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001290D+01
MO Center= 1.1D+00, 1.8D+00, -8.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565157 6 C s 155 0.452845 6 C s
163 0.057095 6 C s 159 0.034079 6 C s
167 -0.027305 6 C s 254 -0.026476 9 C s
168 -0.025095 6 C px
Vector 10 Occ=2.000000D+00 E=-9.961449D+00
MO Center= 2.5D+00, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565177 7 C s 184 0.453293 7 C s
196 -0.058492 7 C s 192 0.043831 7 C s
188 0.037649 7 C s 254 0.034434 9 C s
225 0.028113 8 C s
Vector 11 Occ=2.000000D+00 E=-9.358314D+00
MO Center= -2.4D+00, -1.8D+00, -1.2D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612189 1 Cl s 3 0.500758 1 Cl s
2 -0.327283 1 Cl s 1 -0.121774 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.122693D+00
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.805950 1 Cl pz 8 0.765507 1 Cl py
7 0.534698 1 Cl px 12 0.217936 1 Cl pz
11 0.207003 1 Cl py 10 0.144591 1 Cl px
15 0.034639 1 Cl pz 14 0.032885 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.113115D+00
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.926645 1 Cl pz 8 -0.744957 1 Cl py
7 -0.330236 1 Cl px 12 0.250490 1 Cl pz
11 -0.201378 1 Cl py 10 -0.089272 1 Cl px
15 0.039138 1 Cl pz 14 -0.031449 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.112975D+00
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.061848 1 Cl px 8 -0.617464 1 Cl py
10 0.287039 1 Cl px 11 -0.166911 1 Cl py
9 -0.117983 1 Cl pz 13 0.044821 1 Cl px
12 -0.031893 1 Cl pz 14 -0.026071 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.151429D-01
MO Center= -1.5D+00, 1.2D+00, 3.8D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.474421 4 O s 105 0.325599 4 O s
72 0.218238 3 C s 97 -0.162643 4 O s
96 -0.105565 4 O s 76 0.097797 3 C s
68 -0.096842 3 C s 103 -0.089210 4 O py
74 0.074506 3 C py 43 0.066601 2 C s
Vector 16 Occ=2.000000D+00 E=-7.510582D-01
MO Center= -2.0D+00, -1.4D+00, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.586995 1 Cl s 4 -0.328609 1 Cl s
43 0.250407 2 C s 6 0.222967 1 Cl s
3 -0.182243 1 Cl s 2 0.089243 1 Cl s
39 -0.088165 2 C s 22 0.082263 1 Cl s
101 -0.081655 4 O s 105 -0.069457 4 O s
Vector 17 Occ=2.000000D+00 E=-6.995208D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.257056 10 C s 130 0.254263 5 C s
246 0.209598 9 C s 159 0.174429 6 C s
217 0.164315 8 C s 5 -0.108631 1 Cl s
188 0.108472 7 C s 134 0.099129 5 C s
126 -0.095824 5 C s 271 -0.094796 10 C s
Vector 18 Occ=2.000000D+00 E=-6.192506D-01
MO Center= 2.2D-01, -1.3D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.261901 1 Cl s 43 -0.210034 2 C s
246 0.205584 9 C s 72 -0.203080 3 C s
217 0.194314 8 C s 130 -0.177900 5 C s
4 -0.146521 1 Cl s 101 0.138484 4 O s
6 0.124319 1 Cl s 105 0.118918 4 O s
Vector 19 Occ=2.000000D+00 E=-5.863401D-01
MO Center= 3.3D-01, 1.1D-01, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.247540 6 C s 43 -0.241939 2 C s
5 0.226989 1 Cl s 246 -0.206562 9 C s
130 0.178675 5 C s 4 -0.126192 1 Cl s
6 0.109494 1 Cl s 163 0.101301 6 C s
51 0.097795 2 C s 275 -0.097362 10 C s
Vector 20 Occ=2.000000D+00 E=-5.708834D-01
MO Center= 1.1D+00, 2.6D-01, -8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.252618 10 C s 188 0.232335 7 C s
217 0.211535 8 C s 43 0.197896 2 C s
159 0.164561 6 C s 5 -0.155293 1 Cl s
279 -0.111208 10 C s 271 0.093751 10 C s
130 -0.091087 5 C s 4 0.086202 1 Cl s
Vector 21 Occ=2.000000D+00 E=-4.811754D-01
MO Center= 6.4D-01, 3.3D-01, 5.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.247028 3 C s 217 0.210166 8 C s
159 -0.175114 6 C s 275 -0.149763 10 C s
43 -0.129873 2 C s 131 -0.126424 5 C px
101 -0.117264 4 O s 105 -0.110179 4 O s
73 0.095476 3 C px 76 0.095845 3 C s
Vector 22 Occ=2.000000D+00 E=-4.395790D-01
MO Center= 1.6D+00, 3.5D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.233175 9 C s 188 -0.197159 7 C s
159 0.163111 6 C s 275 -0.161571 10 C s
132 0.139260 5 C py 219 -0.119002 8 C py
340 0.115002 15 H s 250 0.108027 9 C s
217 -0.103657 8 C s 128 0.098071 5 C py
Vector 23 Occ=2.000000D+00 E=-4.019984D-01
MO Center= 5.6D-03, 2.2D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.216443 3 C s 51 -0.174608 2 C s
130 -0.174598 5 C s 188 0.147325 7 C s
105 -0.144162 4 O s 101 -0.140436 4 O s
45 0.132836 2 C py 76 0.121382 3 C s
217 -0.114980 8 C s 103 -0.103963 4 O py
Vector 24 Occ=2.000000D+00 E=-3.794731D-01
MO Center= -1.3D-01, -2.9D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.138857 10 C py 51 -0.133338 2 C s
45 0.132093 2 C py 196 -0.131989 7 C s
300 -0.127537 11 H s 350 -0.125228 16 H s
44 -0.122814 2 C px 167 0.120017 6 C s
254 0.105422 9 C s 131 0.104574 5 C px
Vector 25 Occ=2.000000D+00 E=-3.389398D-01
MO Center= -6.2D-02, -3.4D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.182905 2 C px 310 -0.149318 12 H s
40 0.128768 2 C px 48 0.121246 2 C px
16 0.118205 1 Cl px 309 -0.116272 12 H s
350 -0.114896 16 H s 330 -0.106941 14 H s
218 -0.101237 8 C px 277 0.101651 10 C py
Vector 26 Occ=2.000000D+00 E=-3.331431D-01
MO Center= -1.1D+00, -4.9D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.231468 1 Cl py 46 -0.185878 2 C pz
51 -0.162232 2 C s 8 -0.150595 1 Cl py
6 -0.148415 1 Cl s 50 -0.136494 2 C pz
16 0.127125 1 Cl px 42 -0.122436 2 C pz
196 -0.121981 7 C s 18 0.118762 1 Cl pz
Vector 27 Occ=2.000000D+00 E=-3.256043D-01
MO Center= -8.8D-01, 1.9D-01, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.187109 1 Cl pz 102 0.159556 4 O px
74 0.136228 3 C py 45 -0.134279 2 C py
105 -0.132123 4 O s 75 -0.123365 3 C pz
9 -0.120847 1 Cl pz 17 0.120443 1 Cl py
106 0.120188 4 O px 101 -0.113804 4 O s
Vector 28 Occ=2.000000D+00 E=-3.015247D-01
MO Center= -5.5D-02, 5.6D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.190861 4 O py 105 0.176000 4 O s
73 0.172389 3 C px 188 0.143803 7 C s
99 0.135343 4 O py 107 0.130268 4 O py
69 0.119717 3 C px 101 0.117608 4 O s
131 -0.115757 5 C px 102 -0.093018 4 O px
Vector 29 Occ=2.000000D+00 E=-2.779313D-01
MO Center= 9.3D-01, 2.8D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.173428 9 C px 276 -0.168356 10 C px
225 -0.155603 8 C s 103 -0.135356 4 O py
132 -0.126605 5 C py 243 0.123451 9 C px
160 0.122511 6 C px 272 -0.118441 10 C px
189 -0.105272 7 C px 340 0.104441 15 H s
Vector 30 Occ=2.000000D+00 E=-2.726838D-01
MO Center= 1.6D+00, 5.2D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.204486 9 C py 161 0.190983 6 C py
219 -0.141989 8 C py 244 0.142337 9 C py
157 0.132716 6 C py 340 -0.132203 15 H s
252 0.120342 9 C py 320 0.110758 13 H s
131 -0.106883 5 C px 130 -0.106021 5 C s
Vector 31 Occ=2.000000D+00 E=-2.559924D-01
MO Center= -9.6D-01, 4.2D-01, 2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.263318 2 C s 104 -0.236829 4 O pz
108 -0.200805 4 O pz 18 -0.189948 1 Cl pz
75 -0.164731 3 C pz 100 -0.161827 4 O pz
225 -0.146216 8 C s 9 0.121107 1 Cl pz
21 -0.111489 1 Cl pz 79 -0.111820 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.340503D-01
MO Center= 1.5D+00, 6.4D-02, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.176364 10 C py 218 0.147669 8 C px
132 -0.141123 5 C py 350 -0.141490 16 H s
161 0.137654 6 C py 330 0.126759 14 H s
273 0.123846 10 C py 349 -0.122181 16 H s
281 0.118172 10 C py 214 0.104820 8 C px
Vector 33 Occ=2.000000D+00 E=-2.096495D-01
MO Center= -5.2D-01, -7.5D-01, -9.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.291356 1 Cl py 80 -0.211476 3 C s
51 0.203243 2 C s 20 0.198490 1 Cl py
254 0.194913 9 C s 196 -0.193800 7 C s
16 -0.192783 1 Cl px 8 -0.180102 1 Cl py
18 -0.172601 1 Cl pz 284 -0.155138 10 C px
Vector 34 Occ=2.000000D+00 E=-2.094780D-01
MO Center= -1.4D+00, -9.0D-01, -3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.332937 1 Cl pz 80 0.290770 3 C s
21 0.230923 1 Cl pz 17 -0.228102 1 Cl py
51 -0.215700 2 C s 9 -0.207064 1 Cl pz
254 -0.208016 9 C s 82 -0.197401 3 C py
16 -0.189495 1 Cl px 15 0.156902 1 Cl pz
Vector 35 Occ=2.000000D+00 E=-1.992050D-01
MO Center= -1.1D+00, -1.0D+00, -1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.384863 1 Cl px 284 0.364756 10 C px
80 0.308207 3 C s 254 -0.287649 9 C s
255 0.283396 9 C px 19 0.273539 1 Cl px
196 0.262912 7 C s 225 -0.261943 8 C s
167 -0.251518 6 C s 7 -0.240274 1 Cl px
Vector 36 Occ=2.000000D+00 E=-1.763055D-01
MO Center= 2.0D+00, 1.1D+00, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.181531 6 C px 189 -0.170068 7 C px
218 0.158975 8 C px 320 -0.131101 13 H s
156 0.126615 6 C px 185 -0.124946 7 C px
330 0.122324 14 H s 219 -0.117843 8 C py
214 0.110242 8 C px 331 0.109348 14 H s
Vector 37 Occ=2.000000D+00 E=-1.341635D-01
MO Center= -1.4D+00, 9.1D-01, 3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269534 4 O px 106 0.259768 4 O px
103 0.201662 4 O py 107 0.193133 4 O py
98 0.187120 4 O px 104 -0.147140 4 O pz
99 0.141591 4 O py 108 -0.140207 4 O pz
77 -0.139316 3 C px 43 0.130805 2 C s
Vector 38 Occ=2.000000D+00 E=-1.046304D-01
MO Center= 1.4D+00, 5.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.208124 5 C pz 249 -0.190078 9 C pz
220 -0.179225 8 C pz 137 0.177599 5 C pz
253 -0.171859 9 C pz 162 0.146075 6 C pz
224 -0.145159 8 C pz 104 -0.139671 4 O pz
129 0.136532 5 C pz 108 -0.132928 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.675399D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.203934 10 C pz 191 0.199868 7 C pz
282 -0.191019 10 C pz 284 -0.186560 10 C px
162 0.178728 6 C pz 80 -0.167492 3 C s
166 0.157794 6 C pz 195 0.156683 7 C pz
274 -0.136012 10 C pz 187 0.132965 7 C pz
Vector 40 Occ=2.000000D+00 E=-7.145842D-03
MO Center= 2.5D+00, 2.1D+00, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.683727 9 C s 80 -0.318011 3 C s
192 0.282018 7 C s 190 0.265808 7 C py
139 -0.262366 5 C px 225 -0.255912 8 C s
283 0.248964 10 C s 194 0.244287 7 C py
188 0.237603 7 C s 140 0.214109 5 C py
Vector 41 Occ=0.000000D+00 E= 5.540151D-02
MO Center= -8.0D-01, 4.5D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.029313 7 C s 22 0.952377 1 Cl s
139 0.565062 5 C px 53 0.525217 2 C py
352 -0.381677 16 H s 284 -0.361012 10 C px
54 0.341747 2 C pz 285 -0.333575 10 C py
225 0.325826 8 C s 82 0.321652 3 C py
Vector 42 Occ=0.000000D+00 E= 8.564179D-02
MO Center= -1.2D+00, -1.5D+00, 2.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.625112 2 C s 225 3.782499 8 C s
312 -2.605339 12 H s 196 -2.409326 7 C s
284 -2.314338 10 C px 139 2.229291 5 C px
302 -2.006821 11 H s 342 -1.906645 15 H s
254 1.870456 9 C s 256 -1.803027 9 C py
Vector 43 Occ=0.000000D+00 E= 9.774346D-02
MO Center= 1.8D+00, -2.1D+00, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.306990 5 C px 225 5.038819 8 C s
342 -4.733840 15 H s 80 4.189437 3 C s
255 3.800118 9 C px 138 3.546198 5 C s
167 -3.117435 6 C s 254 -3.128867 9 C s
256 -2.669875 9 C py 140 -2.521960 5 C py
Vector 44 Occ=0.000000D+00 E= 1.067244D-01
MO Center= -1.2D+00, -1.5D+00, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.732853 7 C s 51 -3.551738 2 C s
22 3.514890 1 Cl s 352 -3.076912 16 H s
284 -2.788487 10 C px 312 -2.045213 12 H s
254 1.949188 9 C s 342 1.881594 15 H s
285 -1.790241 10 C py 54 1.774979 2 C pz
Vector 45 Occ=0.000000D+00 E= 1.162928D-01
MO Center= 9.7D-01, -9.9D-01, 7.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.968077 7 C s 312 -3.983341 12 H s
332 -3.705655 14 H s 302 3.417734 11 H s
352 3.399246 16 H s 285 2.849406 10 C py
226 2.753291 8 C px 254 -2.575810 9 C s
52 -2.372927 2 C px 51 -1.848618 2 C s
Vector 46 Occ=0.000000D+00 E= 1.292985D-01
MO Center= 2.5D+00, -7.2D-01, 1.4D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.638679 3 C s 226 -7.827457 8 C px
225 7.779408 8 C s 332 7.347653 14 H s
138 7.168625 5 C s 51 -6.483797 2 C s
254 -5.500787 9 C s 342 -5.454883 15 H s
196 -4.843202 7 C s 255 4.848387 9 C px
Vector 47 Occ=0.000000D+00 E= 1.328313D-01
MO Center= -3.5D-02, 2.7D+00, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.946755 9 C s 80 -12.516603 3 C s
139 -10.408988 5 C px 322 7.745752 13 H s
196 -7.606388 7 C s 284 -7.596085 10 C px
168 6.434329 6 C px 169 -5.769371 6 C py
140 5.714232 5 C py 81 -5.255511 3 C px
Vector 48 Occ=0.000000D+00 E= 1.426266D-01
MO Center= 1.5D+00, 3.3D-01, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.093587 9 C s 80 -3.408744 3 C s
168 2.880558 6 C px 322 2.611317 13 H s
196 -2.573502 7 C s 140 2.308899 5 C py
352 -2.247946 16 H s 255 -2.086185 9 C px
226 1.983045 8 C px 225 -1.919291 8 C s
Vector 49 Occ=0.000000D+00 E= 1.454852D-01
MO Center= 8.1D-01, -8.3D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.752695 16 H s 225 7.424971 8 C s
256 -5.746768 9 C py 342 -5.469653 15 H s
283 -5.285860 10 C s 285 4.888515 10 C py
302 -4.780744 11 H s 168 -3.715371 6 C px
226 -3.648227 8 C px 332 3.614490 14 H s
Vector 50 Occ=0.000000D+00 E= 1.610525D-01
MO Center= -8.1D-01, -1.4D+00, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.618114 8 C s 283 -6.847498 10 C s
256 -5.381044 9 C py 352 5.231391 16 H s
254 -4.405056 9 C s 342 -4.163590 15 H s
51 -3.204485 2 C s 22 2.982175 1 Cl s
285 2.989627 10 C py 140 -2.184358 5 C py
Vector 51 Occ=0.000000D+00 E= 1.634461D-01
MO Center= -9.9D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.061839 2 C s 80 -8.998581 3 C s
82 6.501907 3 C py 283 -5.808268 10 C s
256 -5.430241 9 C py 196 5.070926 7 C s
138 -4.925477 5 C s 285 4.737025 10 C py
53 4.105091 2 C py 322 -4.074372 13 H s
Vector 52 Occ=0.000000D+00 E= 1.670747D-01
MO Center= -2.1D-01, -7.1D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.394704 8 C s 283 -8.418802 10 C s
139 7.618560 5 C px 254 -7.654163 9 C s
51 5.949658 2 C s 138 5.380875 5 C s
196 -5.147784 7 C s 54 -4.518576 2 C pz
256 -4.491176 9 C py 167 -4.406819 6 C s
Vector 53 Occ=0.000000D+00 E= 1.771903D-01
MO Center= -1.6D+00, -4.6D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.901769 7 C s 284 7.134802 10 C px
225 -6.907085 8 C s 51 -6.791497 2 C s
168 -4.869368 6 C px 283 4.436749 10 C s
82 -4.162255 3 C py 138 -3.934503 5 C s
254 -3.830740 9 C s 139 -3.609826 5 C px
Vector 54 Occ=0.000000D+00 E= 1.848621D-01
MO Center= 2.2D-02, 2.7D-01, 3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.207507 7 C s 254 -18.321701 9 C s
80 12.164405 3 C s 284 10.833518 10 C px
140 -10.411267 5 C py 168 -9.662895 6 C px
225 -8.813178 8 C s 255 7.433596 9 C px
283 6.585286 10 C s 139 6.389045 5 C px
Vector 55 Occ=0.000000D+00 E= 1.892854D-01
MO Center= -2.9D-01, -3.5D-01, 7.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.802488 9 C s 80 4.551788 3 C s
283 -3.318544 10 C s 139 3.189148 5 C px
196 -3.199634 7 C s 312 3.171607 12 H s
138 3.075658 5 C s 81 2.289418 3 C px
284 2.283496 10 C px 168 2.041360 6 C px
Vector 56 Occ=0.000000D+00 E= 1.964432D-01
MO Center= 9.5D-02, -5.4D-01, -6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 18.641137 5 C px 80 17.517040 3 C s
138 15.070483 5 C s 196 -14.755031 7 C s
225 14.787217 8 C s 254 -14.745936 9 C s
51 10.688709 2 C s 167 -8.497317 6 C s
283 -7.907585 10 C s 285 -7.318474 10 C py
Vector 57 Occ=0.000000D+00 E= 2.038227D-01
MO Center= 1.6D+00, 1.8D-01, 3.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 19.884823 7 C s 225 -17.250736 8 C s
284 11.882196 10 C px 283 10.465536 10 C s
254 -7.336332 9 C s 140 -7.123515 5 C py
138 -6.484966 5 C s 255 6.445247 9 C px
80 5.724337 3 C s 168 -5.319852 6 C px
Vector 58 Occ=0.000000D+00 E= 2.087578D-01
MO Center= 1.9D+00, -1.1D+00, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.386690 2 C s 139 11.840421 5 C px
167 -10.411811 6 C s 255 10.400351 9 C px
140 -7.070112 5 C py 254 -6.989810 9 C s
342 -6.677845 15 H s 81 6.362843 3 C px
80 6.195729 3 C s 227 6.133952 8 C py
Vector 59 Occ=0.000000D+00 E= 2.132961D-01
MO Center= 2.8D-01, 6.9D-01, 1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.408636 2 C s 139 12.821267 5 C px
167 -11.245465 6 C s 81 10.450162 3 C px
284 7.465374 10 C px 254 -7.209970 9 C s
83 -6.983122 3 C pz 255 6.828455 9 C px
54 -6.058568 2 C pz 22 -5.832252 1 Cl s
Vector 60 Occ=0.000000D+00 E= 2.175087D-01
MO Center= 5.1D-01, -5.9D-01, 9.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.940678 8 C s 51 -18.920549 2 C s
138 15.286850 5 C s 80 11.919840 3 C s
283 -8.782643 10 C s 196 -8.380076 7 C s
256 -8.355851 9 C py 81 -6.960601 3 C px
254 -6.821770 9 C s 226 -6.488055 8 C px
Vector 61 Occ=0.000000D+00 E= 2.196983D-01
MO Center= -1.1D+00, -4.5D-01, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -16.532265 9 C s 196 15.138270 7 C s
284 7.137732 10 C px 283 -6.152960 10 C s
140 -6.075864 5 C py 352 6.048397 16 H s
312 5.547388 12 H s 52 5.049368 2 C px
256 -5.072496 9 C py 80 4.464994 3 C s
Vector 62 Occ=0.000000D+00 E= 2.251420D-01
MO Center= -3.2D-01, 9.7D-02, 7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 11.363104 10 C s 284 9.607690 10 C px
256 9.054967 9 C py 227 8.876728 8 C py
225 -8.510223 8 C s 255 8.193900 9 C px
80 7.489245 3 C s 312 6.378914 12 H s
51 -6.149476 2 C s 285 -6.033955 10 C py
Vector 63 Occ=0.000000D+00 E= 2.304414D-01
MO Center= 8.7D-01, -1.4D+00, 8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.768289 8 C s 256 -12.747479 9 C py
283 -11.613531 10 C s 285 9.078817 10 C py
51 -7.434225 2 C s 80 -7.378484 3 C s
302 7.298675 11 H s 342 -6.896938 15 H s
284 -6.773949 10 C px 227 -6.029800 8 C py
Vector 64 Occ=0.000000D+00 E= 2.358517D-01
MO Center= 1.6D-01, -5.4D-01, -5.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 16.135294 5 C px 80 14.504388 3 C s
254 -12.005128 9 C s 81 11.138346 3 C px
285 -11.002238 10 C py 196 -10.523576 7 C s
255 9.398559 9 C px 167 -8.964384 6 C s
22 8.815726 1 Cl s 53 8.143391 2 C py
Vector 65 Occ=0.000000D+00 E= 2.440948D-01
MO Center= 1.2D+00, 4.2D-01, -5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.491983 9 C s 80 19.113989 3 C s
284 14.845687 10 C px 196 13.247892 7 C s
51 -12.925801 2 C s 225 -8.826941 8 C s
255 6.993654 9 C px 168 -6.631547 6 C px
139 6.494340 5 C px 140 -6.029536 5 C py
Vector 66 Occ=0.000000D+00 E= 2.468862D-01
MO Center= 1.6D+00, -3.2D-01, 3.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.619868 2 C s 80 -16.786899 3 C s
138 -13.751698 5 C s 225 -11.949315 8 C s
226 11.685999 8 C px 196 10.292091 7 C s
254 8.142078 9 C s 332 -7.766236 14 H s
255 -6.540690 9 C px 352 6.431931 16 H s
Vector 67 Occ=0.000000D+00 E= 2.525612D-01
MO Center= 1.1D-01, 1.9D+00, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 32.801815 9 C s 51 -21.860525 2 C s
139 -20.147518 5 C px 80 -17.443216 3 C s
225 -15.866595 8 C s 167 14.780264 6 C s
196 -14.598411 7 C s 168 14.005408 6 C px
140 12.633647 5 C py 283 11.640130 10 C s
Vector 68 Occ=0.000000D+00 E= 2.576523D-01
MO Center= 1.8D+00, 1.1D+00, -3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.576568 2 C s 168 22.575729 6 C px
225 -18.869928 8 C s 81 17.272501 3 C px
197 16.969479 7 C px 82 15.126550 3 C py
196 -14.011808 7 C s 169 12.566724 6 C py
227 -10.939168 8 C py 139 9.838046 5 C px
Vector 69 Occ=0.000000D+00 E= 2.617038D-01
MO Center= 1.6D+00, 5.1D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.448734 7 C s 168 -5.924838 6 C px
169 -5.045363 6 C py 197 -4.883320 7 C px
167 -4.176322 6 C s 199 3.820921 7 C pz
284 3.544380 10 C px 228 -3.513978 8 C pz
82 -3.425763 3 C py 141 3.351083 5 C pz
Vector 70 Occ=0.000000D+00 E= 2.662941D-01
MO Center= 9.0D-01, 4.6D-01, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.365330 9 C s 285 5.531714 10 C py
352 4.546502 16 H s 225 -4.354920 8 C s
80 -4.324618 3 C s 196 -4.294691 7 C s
168 4.110836 6 C px 256 -3.618871 9 C py
52 -3.543192 2 C px 342 -3.262834 15 H s
Vector 71 Occ=0.000000D+00 E= 2.703009D-01
MO Center= 1.0D+00, 8.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.199166 9 C s 139 -7.354140 5 C px
169 -6.860649 6 C py 322 6.309641 13 H s
22 -6.218368 1 Cl s 140 5.302035 5 C py
82 -4.794950 3 C py 227 4.259828 8 C py
168 4.150001 6 C px 197 -3.516115 7 C px
Vector 72 Occ=0.000000D+00 E= 2.734559D-01
MO Center= 7.7D-01, 3.5D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.322827 8 C s 284 -6.080949 10 C px
80 -5.738091 3 C s 283 -5.297318 10 C s
22 5.255640 1 Cl s 141 3.660116 5 C pz
285 -3.333388 10 C py 82 3.258616 3 C py
352 -3.272939 16 H s 83 -3.033205 3 C pz
Vector 73 Occ=0.000000D+00 E= 2.787380D-01
MO Center= 2.0D+00, 2.5D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.330679 8 C s 51 -17.893925 2 C s
168 -9.705290 6 C px 197 -9.444314 7 C px
81 -8.902130 3 C px 82 -8.271341 3 C py
352 -8.108193 16 H s 255 -6.903379 9 C px
342 5.895606 15 H s 139 -4.658474 5 C px
Vector 74 Occ=0.000000D+00 E= 2.860249D-01
MO Center= 1.2D+00, -5.3D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.360545 3 C s 254 -10.491385 9 C s
51 -10.312379 2 C s 138 8.776694 5 C s
225 -8.110766 8 C s 168 7.953594 6 C px
285 -7.952665 10 C py 227 -6.863590 8 C py
352 -6.593799 16 H s 256 6.476320 9 C py
Vector 75 Occ=0.000000D+00 E= 2.902433D-01
MO Center= 8.9D-01, 4.9D-01, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 15.827326 8 C py 225 -14.218495 8 C s
196 -14.046702 7 C s 255 13.481058 9 C px
283 12.781009 10 C s 284 11.684044 10 C px
254 10.208129 9 C s 80 7.716793 3 C s
256 7.398260 9 C py 51 -6.822028 2 C s
Vector 76 Occ=0.000000D+00 E= 2.987146D-01
MO Center= 7.0D-01, 8.8D-01, 3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.584007 2 C s 225 -16.550093 8 C s
254 10.252474 9 C s 22 -8.293387 1 Cl s
80 -8.264423 3 C s 138 -8.001169 5 C s
283 7.246231 10 C s 83 -6.213905 3 C pz
140 6.203805 5 C py 256 5.075036 9 C py
Vector 77 Occ=0.000000D+00 E= 3.094902D-01
MO Center= 4.0D-01, 1.6D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.905326 2 C s 254 -28.620281 9 C s
81 16.313277 3 C px 283 -16.369213 10 C s
139 15.786206 5 C px 227 -14.789238 8 C py
285 -13.731055 10 C py 80 12.325062 3 C s
225 11.276127 8 C s 352 -10.295672 16 H s
Vector 78 Occ=0.000000D+00 E= 3.173445D-01
MO Center= 2.0D-01, 4.2D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -33.762614 8 C s 80 31.146083 3 C s
283 21.286995 10 C s 51 -18.831117 2 C s
196 -18.439943 7 C s 82 -15.658216 3 C py
138 14.696985 5 C s 256 14.496825 9 C py
22 -11.429801 1 Cl s 255 11.296711 9 C px
Vector 79 Occ=0.000000D+00 E= 3.217887D-01
MO Center= 2.3D-01, -1.9D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 42.958195 9 C s 51 36.621143 2 C s
80 -31.576257 3 C s 225 -28.383471 8 C s
138 -20.222285 5 C s 140 17.742347 5 C py
196 -16.153920 7 C s 283 15.329572 10 C s
168 13.261947 6 C px 226 9.916504 8 C px
Vector 80 Occ=0.000000D+00 E= 3.279397D-01
MO Center= 1.3D+00, 9.6D-01, 1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -57.802761 8 C s 196 54.057448 7 C s
51 -39.615980 2 C s 283 31.835807 10 C s
167 25.523142 6 C s 81 -15.163488 3 C px
82 -14.733259 3 C py 138 -14.525593 5 C s
139 -13.464257 5 C px 198 -12.255072 7 C py
Vector 81 Occ=0.000000D+00 E= 3.333481D-01
MO Center= 1.3D+00, 6.1D-01, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 54.210111 9 C s 196 -38.802772 7 C s
283 37.454541 10 C s 227 33.668408 8 C py
225 -31.428286 8 C s 256 21.448824 9 C py
255 18.816969 9 C px 139 -14.823975 5 C px
51 -12.518777 2 C s 197 -10.575136 7 C px
Vector 82 Occ=0.000000D+00 E= 3.389358D-01
MO Center= 6.2D-01, 7.1D-02, -5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.802365 8 C py 80 26.430680 3 C s
255 25.823690 9 C px 167 -22.390108 6 C s
196 -18.675059 7 C s 283 16.458503 10 C s
197 -14.782405 7 C px 139 13.551493 5 C px
284 13.576564 10 C px 256 12.625936 9 C py
Vector 83 Occ=0.000000D+00 E= 3.484121D-01
MO Center= 9.4D-01, 3.3D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 41.982023 5 C px 254 -41.583361 9 C s
225 34.864385 8 C s 80 33.675683 3 C s
138 31.107871 5 C s 283 -23.845061 10 C s
196 -18.891460 7 C s 51 13.248870 2 C s
167 -12.924024 6 C s 256 -11.170494 9 C py
Vector 84 Occ=0.000000D+00 E= 3.534167D-01
MO Center= 1.5D+00, 3.3D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -46.510044 8 C py 255 -44.117104 9 C px
167 42.427795 6 C s 80 -37.197762 3 C s
283 -36.300539 10 C s 284 -33.829557 10 C px
139 -30.323777 5 C px 197 26.797375 7 C px
225 22.314938 8 C s 256 -21.350128 9 C py
Vector 85 Occ=0.000000D+00 E= 3.599861D-01
MO Center= 1.0D+00, 9.7D-01, -1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 68.556602 7 C s 225 -47.038368 8 C s
284 46.020322 10 C px 283 40.895408 10 C s
168 -39.949764 6 C px 167 -36.947706 6 C s
255 33.047954 9 C px 197 -32.550941 7 C px
138 -31.683093 5 C s 227 29.957990 8 C py
Vector 86 Occ=0.000000D+00 E= 3.683686D-01
MO Center= 8.9D-01, 2.8D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 30.191585 6 C s 227 -29.176143 8 C py
284 -25.676600 10 C px 168 25.133737 6 C px
255 -23.140736 9 C px 197 22.985287 7 C px
283 -22.516648 10 C s 256 -18.560804 9 C py
140 12.846763 5 C py 169 12.711669 6 C py
Vector 87 Occ=0.000000D+00 E= 3.825561D-01
MO Center= 7.9D-01, 1.2D+00, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 59.090984 6 C px 197 45.221833 7 C px
227 -42.143126 8 C py 80 38.252342 3 C s
196 -37.557931 7 C s 169 35.038505 6 C py
254 -34.549633 9 C s 51 29.326519 2 C s
225 -29.195000 8 C s 138 28.534663 5 C s
Vector 88 Occ=0.000000D+00 E= 3.995411D-01
MO Center= -8.1D-01, -4.2D-02, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 67.991449 2 C s 227 -24.614132 8 C py
225 -22.223497 8 C s 168 19.970850 6 C px
22 -18.232729 1 Cl s 197 17.049796 7 C px
80 -16.841561 3 C s 255 -16.844541 9 C px
196 15.678781 7 C s 138 -15.356743 5 C s
Vector 89 Occ=0.000000D+00 E= 4.016611D-01
MO Center= 6.6D-01, -2.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 48.905180 7 C s 168 -33.899112 6 C px
197 -23.246367 7 C px 284 22.731635 10 C px
140 -19.901975 5 C py 167 -17.225798 6 C s
169 -15.963960 6 C py 138 -15.815736 5 C s
227 15.258567 8 C py 51 -15.031752 2 C s
Vector 90 Occ=0.000000D+00 E= 4.127347D-01
MO Center= -5.8D-02, 3.3D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.185115 2 C s 80 -16.891267 3 C s
196 11.782857 7 C s 138 -10.586877 5 C s
255 -9.677731 9 C px 284 -9.327542 10 C px
22 -7.205565 1 Cl s 342 7.182123 15 H s
168 -6.695277 6 C px 139 -6.305825 5 C px
Vector 91 Occ=0.000000D+00 E= 4.157840D-01
MO Center= -2.6D-01, 1.2D+00, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.869654 2 C s 80 -31.380001 3 C s
254 22.179541 9 C s 82 14.943932 3 C py
138 -14.547678 5 C s 284 -14.204353 10 C px
168 13.733621 6 C px 256 -11.586414 9 C py
285 11.315236 10 C py 283 -8.277672 10 C s
Vector 92 Occ=0.000000D+00 E= 4.190886D-01
MO Center= 2.5D+00, 2.8D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 24.962238 7 C s 80 -22.262359 3 C s
138 -17.218185 5 C s 139 -16.568490 5 C px
51 -16.369968 2 C s 226 16.019744 8 C px
168 -15.178888 6 C px 169 -13.680037 6 C py
254 13.412811 9 C s 283 12.891410 10 C s
Vector 93 Occ=0.000000D+00 E= 4.304633D-01
MO Center= -2.0D-01, 8.6D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 33.868934 7 C s 254 -27.059107 9 C s
168 -21.224856 6 C px 140 -17.835763 5 C py
225 15.159541 8 C s 139 14.493353 5 C px
256 -10.420933 9 C py 167 -9.807286 6 C s
283 -8.059208 10 C s 285 6.614733 10 C py
Vector 94 Occ=0.000000D+00 E= 4.434553D-01
MO Center= 1.6D-02, 5.4D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.503057 8 C s 254 -13.520096 9 C s
283 -12.761636 10 C s 82 11.628920 3 C py
256 -9.642311 9 C py 139 8.936859 5 C px
51 8.540047 2 C s 140 -7.940931 5 C py
227 -5.793523 8 C py 196 5.672208 7 C s
Vector 95 Occ=0.000000D+00 E= 4.515588D-01
MO Center= -8.3D-01, 7.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.824247 2 C s 139 15.368441 5 C px
80 13.924379 3 C s 167 -13.831543 6 C s
285 -13.248945 10 C py 284 12.941567 10 C px
254 -12.045413 9 C s 81 11.959360 3 C px
256 10.204720 9 C py 83 -8.874158 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.680085D-01
MO Center= -3.3D-01, 4.4D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 22.756243 6 C px 225 -21.510805 8 C s
51 19.768098 2 C s 254 18.527302 9 C s
196 -15.197513 7 C s 140 13.883301 5 C py
80 -13.293176 3 C s 167 11.957280 6 C s
226 10.225399 8 C px 197 9.610003 7 C px
Vector 97 Occ=0.000000D+00 E= 4.832131D-01
MO Center= -2.4D-01, 4.6D-01, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.504045 8 C s 80 -25.183261 3 C s
168 -24.040209 6 C px 196 21.389662 7 C s
167 -13.589355 6 C s 226 -12.681763 8 C px
140 -12.606653 5 C py 138 -12.293112 5 C s
283 -11.443083 10 C s 197 -11.084890 7 C px
Vector 98 Occ=0.000000D+00 E= 4.939491D-01
MO Center= -6.1D-01, -1.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 16.493958 6 C px 167 15.960809 6 C s
225 -15.242016 8 C s 227 -10.688514 8 C py
255 -10.732768 9 C px 197 10.052388 7 C px
285 7.243849 10 C py 169 7.022979 6 C py
139 -6.920611 5 C px 226 6.848511 8 C px
Vector 99 Occ=0.000000D+00 E= 4.967591D-01
MO Center= 9.0D-01, -6.2D-02, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.937374 2 C s 167 -11.699341 6 C s
284 10.969874 10 C px 196 8.924541 7 C s
81 8.580796 3 C px 254 -7.735171 9 C s
168 -6.490614 6 C px 138 -6.275271 5 C s
140 -6.088592 5 C py 22 -5.316614 1 Cl s
Vector 100 Occ=0.000000D+00 E= 5.081612D-01
MO Center= -5.4D-01, -4.0D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.297349 2 C s 80 11.177085 3 C s
285 -10.005783 10 C py 254 -8.263827 9 C s
81 7.917069 3 C px 352 -7.623197 16 H s
168 6.813639 6 C px 225 -5.605198 8 C s
284 5.183842 10 C px 22 -4.884171 1 Cl s
Vector 101 Occ=0.000000D+00 E= 5.166314D-01
MO Center= -1.6D+00, -8.8D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.269443 3 C s 167 -11.294636 6 C s
227 10.746673 8 C py 196 -10.611475 7 C s
255 10.151577 9 C px 139 9.343154 5 C px
81 7.655315 3 C px 76 6.509920 3 C s
285 -6.356520 10 C py 52 -6.000487 2 C px
Vector 102 Occ=0.000000D+00 E= 5.285361D-01
MO Center= 2.7D-01, 4.3D-02, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.487344 9 C s 168 13.556014 6 C px
196 -13.301711 7 C s 284 -13.254729 10 C px
255 -12.934330 9 C px 167 12.572387 6 C s
140 11.943033 5 C py 139 -11.616255 5 C px
80 -11.529290 3 C s 227 -9.146780 8 C py
Vector 103 Occ=0.000000D+00 E= 5.415985D-01
MO Center= -6.0D-01, -3.0D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.576675 7 C s 51 13.176013 2 C s
167 -10.649926 6 C s 284 9.291041 10 C px
254 -8.265610 9 C s 140 -7.684824 5 C py
138 -6.865679 5 C s 82 6.697129 3 C py
168 -6.375949 6 C px 225 -6.379304 8 C s
Vector 104 Occ=0.000000D+00 E= 5.576040D-01
MO Center= -1.4D+00, -8.6D-01, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.528178 2 C s 196 -12.585311 7 C s
139 11.760884 5 C px 81 8.596514 3 C px
168 8.157901 6 C px 82 7.373885 3 C py
47 -6.734568 2 C s 169 6.094885 6 C py
283 -5.519904 10 C s 197 5.109222 7 C px
Vector 105 Occ=0.000000D+00 E= 5.576844D-01
MO Center= 5.8D-01, -3.4D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.984015 3 C s 254 -24.282290 9 C s
138 22.843465 5 C s 139 19.134322 5 C px
225 16.678199 8 C s 283 -13.266581 10 C s
196 -11.497084 7 C s 169 10.571453 6 C py
256 -8.366162 9 C py 197 8.163765 7 C px
Vector 106 Occ=0.000000D+00 E= 5.658590D-01
MO Center= -3.6D-01, -1.3D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.729989 6 C s 196 -7.430956 7 C s
140 6.629240 5 C py 168 6.427637 6 C px
197 6.399150 7 C px 138 5.373346 5 C s
284 -5.358287 10 C px 82 -4.965129 3 C py
227 -4.943432 8 C py 352 -4.129606 16 H s
Vector 107 Occ=0.000000D+00 E= 5.791923D-01
MO Center= -2.4D-01, -5.8D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.674669 9 C s 80 -11.201049 3 C s
139 -8.883019 5 C px 283 7.942906 10 C s
227 7.219690 8 C py 138 -7.118232 5 C s
197 -5.037701 7 C px 134 4.748196 5 C s
169 -4.562932 6 C py 279 4.550554 10 C s
Vector 108 Occ=0.000000D+00 E= 5.812412D-01
MO Center= 3.5D-01, 1.0D-01, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.122875 2 C s 163 6.568017 6 C s
196 -6.439745 7 C s 168 5.074238 6 C px
254 4.747616 9 C s 225 -4.453763 8 C s
250 -4.279183 9 C s 76 3.878261 3 C s
82 3.620077 3 C py 134 3.558403 5 C s
Vector 109 Occ=0.000000D+00 E= 5.899430D-01
MO Center= -8.0D-01, -5.8D-01, -6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.020655 7 C s 139 -9.448922 5 C px
138 -5.991031 5 C s 225 -5.507405 8 C s
82 -4.826869 3 C py 22 -4.363561 1 Cl s
168 -4.041733 6 C px 51 -3.309368 2 C s
76 -3.231490 3 C s 250 3.163903 9 C s
Vector 110 Occ=0.000000D+00 E= 6.006442D-01
MO Center= -2.8D-01, -6.3D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.749702 2 C s 284 -7.720228 10 C px
22 -7.175880 1 Cl s 254 7.057926 9 C s
255 -6.543882 9 C px 80 -5.794224 3 C s
167 5.204901 6 C s 279 -4.962782 10 C s
81 -4.705228 3 C px 225 4.368952 8 C s
Vector 111 Occ=0.000000D+00 E= 6.126606D-01
MO Center= 2.9D-01, -3.4D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.817503 3 C s 284 17.220891 10 C px
255 13.016476 9 C px 283 12.836762 10 C s
225 -11.502012 8 C s 167 -10.909125 6 C s
227 10.887774 8 C py 254 -10.113092 9 C s
168 -9.811550 6 C px 51 -8.705913 2 C s
Vector 112 Occ=0.000000D+00 E= 6.188390D-01
MO Center= -6.8D-01, -6.2D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -12.713330 8 C py 283 -12.361779 10 C s
168 12.288139 6 C px 255 -11.800088 9 C px
167 9.145724 6 C s 197 8.698062 7 C px
284 -8.154915 10 C px 225 7.312754 8 C s
256 -7.240469 9 C py 80 -6.544964 3 C s
Vector 113 Occ=0.000000D+00 E= 6.240004D-01
MO Center= 8.2D-01, -1.9D-02, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.768201 7 C s 22 7.571852 1 Cl s
51 -7.588501 2 C s 279 -7.340146 10 C s
227 -6.351917 8 C py 225 -6.182889 8 C s
76 5.513513 3 C s 254 -4.641406 9 C s
255 -4.437433 9 C px 138 -3.852267 5 C s
Vector 114 Occ=0.000000D+00 E= 6.390723D-01
MO Center= 6.0D-01, -2.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 21.064531 10 C s 225 -16.577978 8 C s
168 -15.389193 6 C px 196 15.120437 7 C s
227 13.098831 8 C py 51 -12.487519 2 C s
256 12.209404 9 C py 255 11.317781 9 C px
197 -10.929600 7 C px 284 10.480334 10 C px
Vector 115 Occ=0.000000D+00 E= 6.469247D-01
MO Center= -7.8D-01, -3.6D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.263218 8 C s 167 -9.480609 6 C s
80 -8.644143 3 C s 168 -6.961311 6 C px
197 -6.474138 7 C px 169 -6.248709 6 C py
22 5.995066 1 Cl s 138 -5.521243 5 C s
279 5.183131 10 C s 227 4.501910 8 C py
Vector 116 Occ=0.000000D+00 E= 6.504497D-01
MO Center= 1.4D+00, 6.6D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.421821 3 C s 254 -15.081787 9 C s
284 14.742603 10 C px 139 13.103733 5 C px
167 -12.603475 6 C s 168 -11.906761 6 C px
283 11.625797 10 C s 255 11.233936 9 C px
196 11.155073 7 C s 285 -10.453212 10 C py
Vector 117 Occ=0.000000D+00 E= 6.643410D-01
MO Center= 1.2D+00, 8.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.452249 7 C s 167 -10.648957 6 C s
284 10.621742 10 C px 254 -10.219222 9 C s
140 -8.333093 5 C py 168 -7.446037 6 C px
225 -7.408556 8 C s 80 7.294007 3 C s
256 7.304092 9 C py 221 -6.975407 8 C s
Vector 118 Occ=0.000000D+00 E= 6.747202D-01
MO Center= 1.1D+00, -2.9D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.730094 8 C s 47 6.810005 2 C s
51 -6.715469 2 C s 227 6.382468 8 C py
168 -5.252190 6 C px 22 -5.183720 1 Cl s
197 -4.977330 7 C px 81 -4.038718 3 C px
167 -4.055460 6 C s 82 -3.911179 3 C py
Vector 119 Occ=0.000000D+00 E= 6.783929D-01
MO Center= 8.6D-01, 2.4D-01, 9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.219049 2 C s 196 -19.557311 7 C s
168 18.629376 6 C px 254 17.937658 9 C s
80 -16.290872 3 C s 284 -13.895526 10 C px
140 12.798634 5 C py 197 11.757232 7 C px
255 -11.693670 9 C px 227 -11.297538 8 C py
Vector 120 Occ=0.000000D+00 E= 6.824946D-01
MO Center= 1.1D-01, 3.5D-02, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.712524 2 C s 139 14.297755 5 C px
254 -11.705237 9 C s 80 11.471376 3 C s
138 9.521420 5 C s 196 -7.176480 7 C s
47 7.096937 2 C s 279 -7.121901 10 C s
169 7.068094 6 C py 168 6.518226 6 C px
Vector 121 Occ=0.000000D+00 E= 6.866913D-01
MO Center= 1.3D-01, 5.5D-02, 2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.590285 8 C s 284 -14.542785 10 C px
283 -13.230740 10 C s 256 -10.376350 9 C py
167 9.879833 6 C s 51 -9.261870 2 C s
227 -8.754570 8 C py 255 -8.797868 9 C px
47 7.746047 2 C s 80 -7.414173 3 C s
Vector 122 Occ=0.000000D+00 E= 7.040661D-01
MO Center= 1.3D+00, 4.5D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.484632 8 C s 196 -12.126663 7 C s
284 -8.405731 10 C px 254 6.503672 9 C s
283 -6.212235 10 C s 138 4.837041 5 C s
47 3.955825 2 C s 80 -3.949665 3 C s
22 -3.120513 1 Cl s 256 -2.911621 9 C py
Vector 123 Occ=0.000000D+00 E= 7.102940D-01
MO Center= -6.1D-01, -6.8D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.361377 3 C s 254 -18.737919 9 C s
284 10.853783 10 C px 6 7.992177 1 Cl s
196 7.611017 7 C s 140 -7.331235 5 C py
139 7.151695 5 C px 255 7.091356 9 C px
51 -7.007387 2 C s 138 6.520518 5 C s
Vector 124 Occ=0.000000D+00 E= 7.211561D-01
MO Center= 1.0D+00, 9.7D-01, -2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.317368 8 C s 196 -8.395072 7 C s
284 -7.095161 10 C px 283 -6.338031 10 C s
51 -4.948582 2 C s 138 4.374195 5 C s
255 -3.913989 9 C px 256 -3.586646 9 C py
76 -3.235191 3 C s 80 -2.940132 3 C s
Vector 125 Occ=0.000000D+00 E= 7.247825D-01
MO Center= 1.0D+00, 5.5D-02, 3.8D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.255742 3 C s 227 -6.409753 8 C py
283 -5.849870 10 C s 254 -5.337973 9 C s
255 -5.008125 9 C px 51 4.920201 2 C s
6 -3.752928 1 Cl s 197 3.641839 7 C px
225 3.555266 8 C s 139 3.215696 5 C px
Vector 126 Occ=0.000000D+00 E= 7.295468D-01
MO Center= 2.1D+00, 1.3D+00, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -17.202388 8 C s 51 15.754032 2 C s
192 -9.569095 7 C s 255 8.950411 9 C px
81 8.602362 3 C px 82 8.622764 3 C py
283 7.627853 10 C s 76 -6.554907 3 C s
284 6.162422 10 C px 140 -6.124256 5 C py
Vector 127 Occ=0.000000D+00 E= 7.490510D-01
MO Center= -4.0D-02, -6.8D-01, 6.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.307178 2 C s 80 -22.355754 3 C s
284 -17.606545 10 C px 255 -15.075084 9 C px
254 14.858782 9 C s 76 -13.435428 3 C s
168 13.284212 6 C px 227 -12.723849 8 C py
140 10.430681 5 C py 283 -10.283834 10 C s
Vector 128 Occ=0.000000D+00 E= 7.576738D-01
MO Center= 7.3D-01, 4.3D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.770187 6 C px 51 10.659409 2 C s
196 -9.610341 7 C s 279 8.686057 10 C s
197 8.603523 7 C px 250 -8.554554 9 C s
80 8.334940 3 C s 225 -8.257511 8 C s
169 7.851525 6 C py 81 7.475871 3 C px
Vector 129 Occ=0.000000D+00 E= 7.656002D-01
MO Center= 1.2D+00, -6.0D-02, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.729604 2 C s 80 -14.073023 3 C s
227 -11.890958 8 C py 196 10.621586 7 C s
138 -9.947216 5 C s 255 -9.709184 9 C px
197 6.885157 7 C px 168 6.528764 6 C px
167 6.009726 6 C s 82 5.953631 3 C py
Vector 130 Occ=0.000000D+00 E= 7.698198D-01
MO Center= 1.0D+00, 6.5D-01, -1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.057771 8 C s 196 -8.951223 7 C s
76 6.941741 3 C s 250 6.746118 9 C s
167 -6.228059 6 C s 139 5.961571 5 C px
227 5.741184 8 C py 283 -5.496841 10 C s
284 -5.272341 10 C px 256 -5.206934 9 C py
Vector 131 Occ=0.000000D+00 E= 7.780547D-01
MO Center= 6.5D-01, 1.6D-01, 2.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.151382 3 C s 254 -18.050033 9 C s
139 17.202117 5 C px 138 13.020370 5 C s
285 -12.981746 10 C py 196 -12.457023 7 C s
163 10.405779 6 C s 167 -9.384476 6 C s
51 9.291126 2 C s 81 8.687192 3 C px
Vector 132 Occ=0.000000D+00 E= 7.886976D-01
MO Center= 2.1D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 28.387218 8 C s 196 -19.031321 7 C s
221 -17.919881 8 C s 284 -13.794919 10 C px
283 -12.926195 10 C s 51 -11.393910 2 C s
226 -10.950386 8 C px 254 10.348701 9 C s
250 9.278708 9 C s 138 8.285249 5 C s
Vector 133 Occ=0.000000D+00 E= 7.943410D-01
MO Center= 1.6D+00, 7.2D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 34.256209 8 C s 283 -22.103173 10 C s
254 -19.206476 9 C s 138 16.616751 5 C s
221 -14.954803 8 C s 139 14.607392 5 C px
196 -13.215129 7 C s 80 12.911901 3 C s
250 10.837026 9 C s 256 -10.313051 9 C py
Vector 134 Occ=0.000000D+00 E= 8.043932D-01
MO Center= 1.1D+00, -2.7D-02, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 29.711786 7 C s 51 -19.957179 2 C s
139 -19.920170 5 C px 225 -12.935672 8 C s
138 -12.851660 5 C s 80 -10.292420 3 C s
192 -10.339888 7 C s 167 9.825355 6 C s
81 -9.006116 3 C px 82 -8.709733 3 C py
Vector 135 Occ=0.000000D+00 E= 8.076764D-01
MO Center= -6.6D-01, -3.0D-01, 5.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 37.576446 2 C s 80 -11.888329 3 C s
138 -10.783223 5 C s 196 10.317716 7 C s
167 -10.258003 6 C s 22 -8.321523 1 Cl s
82 7.373558 3 C py 139 7.152488 5 C px
54 -6.557931 2 C pz 81 6.573277 3 C px
Vector 136 Occ=0.000000D+00 E= 8.110971D-01
MO Center= 1.8D+00, 2.7D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 27.751590 7 C s 51 20.049467 2 C s
254 -16.427973 9 C s 138 -10.523153 5 C s
227 -9.346859 8 C py 226 9.176090 8 C px
285 9.054097 10 C py 163 8.533943 6 C s
140 -8.150906 5 C py 255 -7.522065 9 C px
Vector 137 Occ=0.000000D+00 E= 8.227905D-01
MO Center= 1.3D+00, 5.9D-01, -3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.640769 9 C s 196 -19.217622 7 C s
225 -17.509092 8 C s 168 14.410944 6 C px
140 12.344120 5 C py 139 -11.835890 5 C px
250 -10.592481 9 C s 256 10.089299 9 C py
283 9.494512 10 C s 192 9.289255 7 C s
Vector 138 Occ=0.000000D+00 E= 8.272381D-01
MO Center= 1.3D+00, 7.8D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.179185 9 C s 139 -9.296503 5 C px
225 -8.209411 8 C s 80 -7.790281 3 C s
283 6.870908 10 C s 163 -6.643493 6 C s
51 -5.727615 2 C s 138 -5.407756 5 C s
226 4.852094 8 C px 169 -4.741432 6 C py
Vector 139 Occ=0.000000D+00 E= 8.327555D-01
MO Center= 1.0D+00, 1.4D+00, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 24.478068 9 C s 225 -21.321975 8 C s
168 18.737361 6 C px 80 -16.295510 3 C s
139 -15.463009 5 C px 140 14.390842 5 C py
167 14.396385 6 C s 226 10.429999 8 C px
284 -9.715188 10 C px 138 -9.654759 5 C s
Vector 140 Occ=0.000000D+00 E= 8.373320D-01
MO Center= 7.1D-01, 1.5D-01, 2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 17.216031 9 C s 80 -12.366371 3 C s
134 9.784584 5 C s 196 -9.294319 7 C s
139 -8.514332 5 C px 51 6.882352 2 C s
140 6.891340 5 C py 168 6.664910 6 C px
284 -6.451422 10 C px 76 -6.142315 3 C s
Vector 141 Occ=0.000000D+00 E= 8.511197D-01
MO Center= 4.6D-01, 1.5D-01, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.758112 2 C s 76 12.160195 3 C s
256 10.347426 9 C py 134 -10.196182 5 C s
254 9.427198 9 C s 250 -8.302173 9 C s
225 -8.189748 8 C s 283 7.627426 10 C s
279 7.199945 10 C s 227 5.916145 8 C py
Vector 142 Occ=0.000000D+00 E= 8.551597D-01
MO Center= 1.1D+00, 2.7D-01, 3.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.423598 9 C s 225 -7.898591 8 C s
51 -7.587403 2 C s 196 -7.041087 7 C s
167 6.692314 6 C s 168 6.511366 6 C px
139 -5.112238 5 C px 221 4.967302 8 C s
283 4.867849 10 C s 47 4.735695 2 C s
Vector 143 Occ=0.000000D+00 E= 8.703337D-01
MO Center= 9.5D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.418368 5 C s 80 -6.740147 3 C s
225 5.622702 8 C s 192 -5.099729 7 C s
254 4.219257 9 C s 284 -4.208136 10 C px
163 3.705420 6 C s 221 -3.657274 8 C s
81 -3.226293 3 C px 281 -3.179032 10 C py
Vector 144 Occ=0.000000D+00 E= 8.770221D-01
MO Center= 6.3D-01, 1.4D-01, -2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.219278 9 C s 196 7.906475 7 C s
163 -7.653229 6 C s 51 -7.050630 2 C s
279 6.775701 10 C s 80 5.162186 3 C s
76 4.639286 3 C s 82 -4.080589 3 C py
227 -4.048949 8 C py 284 4.055205 10 C px
Vector 145 Occ=0.000000D+00 E= 8.855206D-01
MO Center= 4.9D-01, 5.0D-01, 8.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.827894 3 C s 196 -8.291109 7 C s
279 7.473907 10 C s 138 7.288458 5 C s
168 6.854148 6 C px 197 5.498881 7 C px
163 -5.354653 6 C s 77 -4.459358 3 C px
167 4.375314 6 C s 140 4.301131 5 C py
Vector 146 Occ=0.000000D+00 E= 9.097725D-01
MO Center= 7.6D-01, 3.2D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.021277 7 C s 279 -5.547745 10 C s
163 -5.406996 6 C s 221 -4.595522 8 C s
254 -4.598232 9 C s 250 4.432472 9 C s
134 4.079755 5 C s 47 3.450906 2 C s
196 3.417489 7 C s 168 -3.353700 6 C px
Vector 147 Occ=0.000000D+00 E= 9.227072D-01
MO Center= 1.4D+00, 3.2D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.129945 6 C s 192 -14.921066 7 C s
279 14.280551 10 C s 250 -13.891146 9 C s
134 -13.090082 5 C s 221 12.025196 8 C s
227 8.125252 8 C py 254 7.899525 9 C s
255 6.403890 9 C px 135 -5.706607 5 C px
Vector 148 Occ=0.000000D+00 E= 9.368819D-01
MO Center= 1.1D-01, -2.2D-02, -6.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -12.863373 7 C s 163 12.489408 6 C s
80 -10.466304 3 C s 139 -8.608001 5 C px
138 -6.142442 5 C s 254 6.119848 9 C s
285 5.808844 10 C py 255 -5.699260 9 C px
6 -5.569021 1 Cl s 167 5.159770 6 C s
Vector 149 Occ=0.000000D+00 E= 9.586756D-01
MO Center= 1.1D+00, 7.7D-02, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.625419 3 C s 196 -10.815714 7 C s
139 9.439868 5 C px 284 8.542405 10 C px
47 -8.425826 2 C s 255 8.245598 9 C px
227 7.935097 8 C py 225 -7.523812 8 C s
283 6.767138 10 C s 138 6.550812 5 C s
Vector 150 Occ=0.000000D+00 E= 9.640794D-01
MO Center= 3.9D-01, 1.8D-01, 3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.071447 3 C s 225 -5.714779 8 C s
163 5.330780 6 C s 51 -5.205129 2 C s
77 -5.156718 3 C px 192 -4.937937 7 C s
135 -4.707013 5 C px 47 -4.656363 2 C s
221 4.312334 8 C s 109 -3.821547 4 O s
Vector 151 Occ=0.000000D+00 E= 9.706679D-01
MO Center= 1.1D+00, 5.8D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 14.915548 6 C px 51 14.505833 2 C s
227 -13.589790 8 C py 197 12.525472 7 C px
47 -10.638419 2 C s 283 -9.614979 10 C s
254 -8.633138 9 C s 167 8.556208 6 C s
255 -7.733963 9 C px 169 7.543427 6 C py
Vector 152 Occ=0.000000D+00 E= 9.883848D-01
MO Center= 6.3D-01, -2.5D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.519084 8 C s 283 -5.318122 10 C s
51 3.836453 2 C s 82 3.399430 3 C py
279 3.300375 10 C s 192 -3.259849 7 C s
250 -3.209574 9 C s 47 3.098500 2 C s
256 -3.006763 9 C py 6 -2.979669 1 Cl s
Vector 153 Occ=0.000000D+00 E= 1.009711D+00
MO Center= 5.1D-01, 9.2D-02, -3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.539791 8 C s 279 -6.104899 10 C s
136 -5.230471 5 C py 284 -4.635426 10 C px
80 -4.537376 3 C s 283 -4.334348 10 C s
134 4.222550 5 C s 280 3.713001 10 C px
255 -3.434840 9 C px 164 -3.283300 6 C px
Vector 154 Occ=0.000000D+00 E= 1.020399D+00
MO Center= 5.5D-01, 1.8D-01, 6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.240062 5 C py 163 -9.932452 6 C s
47 -8.091973 2 C s 280 -7.871362 10 C px
284 7.596027 10 C px 168 -7.465708 6 C px
167 -7.329462 6 C s 227 6.580737 8 C py
255 6.340224 9 C px 134 5.999582 5 C s
Vector 155 Occ=0.000000D+00 E= 1.033161D+00
MO Center= 6.8D-01, 3.7D-01, -4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.039876 2 C s 192 -8.617073 7 C s
279 6.281994 10 C s 51 -5.308753 2 C s
250 -5.238361 9 C s 167 5.078257 6 C s
284 -4.750288 10 C px 225 4.703479 8 C s
221 4.672382 8 C s 76 -4.615378 3 C s
Vector 156 Occ=0.000000D+00 E= 1.071670D+00
MO Center= 4.8D-01, 5.6D-03, 8.7D-04, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.020310 5 C s 76 -8.950999 3 C s
51 -6.136063 2 C s 225 5.048516 8 C s
77 -4.184718 3 C px 196 -3.900072 7 C s
284 -3.378218 10 C px 138 3.117368 5 C s
279 -2.894722 10 C s 281 -2.900581 10 C py
Vector 157 Occ=0.000000D+00 E= 1.088736D+00
MO Center= 2.2D-01, 1.4D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.841059 5 C s 136 -7.881748 5 C py
78 7.254198 3 C py 254 6.229778 9 C s
109 -6.016834 4 O s 168 -5.456026 6 C px
139 -5.355100 5 C px 163 4.757912 6 C s
279 -4.597626 10 C s 197 -4.306160 7 C px
Vector 158 Occ=0.000000D+00 E= 1.136335D+00
MO Center= 8.2D-01, 1.6D-01, 7.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.351429 7 C s 134 15.945302 5 C s
221 -15.835789 8 C s 163 -14.596996 6 C s
250 13.085781 9 C s 279 -8.441919 10 C s
47 -7.791256 2 C s 252 7.799007 9 C py
222 7.457553 8 C px 254 6.006373 9 C s
Vector 159 Occ=0.000000D+00 E= 1.150990D+00
MO Center= 7.2D-01, -2.7D-02, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -17.232629 10 C s 250 16.589816 9 C s
221 -13.684169 8 C s 135 9.840330 5 C px
192 9.633524 7 C s 252 7.226621 9 C py
281 -7.133037 10 C py 134 6.573972 5 C s
77 6.354151 3 C px 283 6.079475 10 C s
Vector 160 Occ=0.000000D+00 E= 1.155081D+00
MO Center= 8.3D-01, 6.9D-02, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 16.171776 10 C s 250 -14.134181 9 C s
221 10.965372 8 C s 134 -7.376167 5 C s
192 -6.857963 7 C s 281 6.705460 10 C py
252 -6.160023 9 C py 136 5.700667 5 C py
222 -4.287433 8 C px 6 -4.094455 1 Cl s
Vector 161 Occ=0.000000D+00 E= 1.164065D+00
MO Center= 3.7D-01, 2.7D-01, 3.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.454554 10 C s 254 12.408281 9 C s
80 -10.235279 3 C s 139 -8.927453 5 C px
136 8.440103 5 C py 250 -7.489409 9 C s
138 -7.144124 5 C s 221 6.893115 8 C s
281 5.961665 10 C py 78 -5.449258 3 C py
Vector 162 Occ=0.000000D+00 E= 1.182569D+00
MO Center= 1.5D-01, 1.2D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.989245 3 C s 163 -9.532859 6 C s
136 7.873780 5 C py 135 7.668566 5 C px
80 -7.035097 3 C s 279 5.327727 10 C s
196 5.003892 7 C s 134 -4.449321 5 C s
138 -3.842565 5 C s 168 -3.676049 6 C px
Vector 163 Occ=0.000000D+00 E= 1.196301D+00
MO Center= 5.4D-01, 4.8D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.648271 10 C s 138 -7.719736 5 C s
196 7.582485 7 C s 192 -7.140012 7 C s
136 7.029623 5 C py 164 7.028734 6 C px
134 -6.952484 5 C s 254 6.448882 9 C s
80 -6.343056 3 C s 283 6.255332 10 C s
Vector 164 Occ=0.000000D+00 E= 1.201332D+00
MO Center= 6.7D-01, -9.9D-02, 6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.974393 9 C s 76 -8.747223 3 C s
135 -8.135147 5 C px 139 -8.029669 5 C px
279 7.118824 10 C s 80 -6.738325 3 C s
250 -6.596952 9 C s 163 4.855207 6 C s
192 -4.517385 7 C s 51 -4.305808 2 C s
Vector 165 Occ=0.000000D+00 E= 1.222155D+00
MO Center= 5.8D-02, 4.6D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.063645 9 C s 225 -4.905452 8 C s
80 4.826053 3 C s 284 3.759294 10 C px
109 3.705469 4 O s 76 -3.177496 3 C s
283 2.835065 10 C s 82 -2.622091 3 C py
256 2.589184 9 C py 77 2.542271 3 C px
Vector 166 Occ=0.000000D+00 E= 1.239397D+00
MO Center= 9.1D-01, 6.9D-01, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.408835 10 C s 134 8.231674 5 C s
250 7.446308 9 C s 192 6.679841 7 C s
221 -5.521145 8 C s 163 -5.247598 6 C s
281 -5.156691 10 C py 135 4.306138 5 C px
80 -3.915971 3 C s 252 3.882135 9 C py
Vector 167 Occ=0.000000D+00 E= 1.240051D+00
MO Center= 7.6D-01, 7.0D-01, 2.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -12.176292 6 C s 134 11.678175 5 C s
192 11.685036 7 C s 279 -8.604410 10 C s
135 8.274682 5 C px 250 7.874503 9 C s
221 -6.223330 8 C s 281 -6.225878 10 C py
164 -5.924704 6 C px 252 4.834490 9 C py
Vector 168 Occ=0.000000D+00 E= 1.251329D+00
MO Center= 3.6D-01, 1.6D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.816904 6 C s 134 -10.451620 5 C s
167 9.915541 6 C s 168 8.215603 6 C px
139 -7.507487 5 C px 47 -7.175962 2 C s
227 -7.204068 8 C py 221 6.957159 8 C s
80 -6.897709 3 C s 51 -6.417190 2 C s
Vector 169 Occ=0.000000D+00 E= 1.260286D+00
MO Center= -7.1D-01, 4.9D-01, 6.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -5.118439 8 C s 139 4.685385 5 C px
284 3.946455 10 C px 283 3.866625 10 C s
76 3.752820 3 C s 285 -3.439636 10 C py
105 -3.347649 4 O s 83 -3.229732 3 C pz
81 3.194364 3 C px 134 -3.208226 5 C s
Vector 170 Occ=0.000000D+00 E= 1.269752D+00
MO Center= 8.5D-01, 2.6D-01, 6.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.844902 10 C s 135 -10.830310 5 C px
76 -8.959946 3 C s 221 8.635906 8 C s
134 -7.918970 5 C s 51 -7.805560 2 C s
281 6.860234 10 C py 139 -6.087364 5 C px
250 -6.075538 9 C s 254 5.628423 9 C s
Vector 171 Occ=0.000000D+00 E= 1.288866D+00
MO Center= -3.0D-01, 1.5D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 16.147987 10 C s 250 -11.583469 9 C s
134 -11.487980 5 C s 192 -7.037657 7 C s
47 -6.863436 2 C s 221 6.805901 8 C s
163 6.304756 6 C s 281 6.313713 10 C py
196 5.522434 7 C s 251 5.097852 9 C px
Vector 172 Occ=0.000000D+00 E= 1.296576D+00
MO Center= -8.5D-01, 2.3D-01, 4.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.348438 5 C s 279 -7.263267 10 C s
47 -6.374092 2 C s 163 -5.570465 6 C s
254 5.086101 9 C s 105 4.989767 4 O s
196 -4.886893 7 C s 221 -4.864029 8 C s
80 -4.807883 3 C s 192 4.608454 7 C s
Vector 173 Occ=0.000000D+00 E= 1.311266D+00
MO Center= -1.2D-01, 8.0D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.154670 2 C s 167 -9.299372 6 C s
76 7.363596 3 C s 81 7.255100 3 C px
284 6.801507 10 C px 250 -6.123327 9 C s
196 5.849472 7 C s 82 5.494313 3 C py
139 5.368737 5 C px 138 -5.266587 5 C s
Vector 174 Occ=0.000000D+00 E= 1.320798D+00
MO Center= 5.4D-01, 3.0D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.331835 2 C s 279 -11.519533 10 C s
76 -9.397425 3 C s 250 9.409960 9 C s
47 8.974825 2 C s 168 7.435532 6 C px
225 -7.171160 8 C s 134 6.341608 5 C s
136 -6.264310 5 C py 281 -5.644694 10 C py
Vector 175 Occ=0.000000D+00 E= 1.334908D+00
MO Center= 1.2D+00, 1.2D-01, -6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.534102 10 C s 196 -4.926300 7 C s
284 -4.803815 10 C px 80 -4.406325 3 C s
167 4.272167 6 C s 254 4.151756 9 C s
168 4.088210 6 C px 283 -4.058316 10 C s
140 3.907481 5 C py 163 -3.591730 6 C s
Vector 176 Occ=0.000000D+00 E= 1.346056D+00
MO Center= 7.7D-01, 1.1D+00, -4.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.674804 7 C s 279 -10.097361 10 C s
76 8.991124 3 C s 164 -7.643139 6 C px
135 7.530482 5 C px 134 -6.651326 5 C s
225 -6.606978 8 C s 196 -6.479626 7 C s
80 6.131736 3 C s 77 4.971513 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358513D+00
MO Center= 5.6D-01, 5.4D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.269256 5 C s 80 -6.334686 3 C s
250 -6.354191 9 C s 254 6.160148 9 C s
139 -4.820108 5 C px 163 3.997514 6 C s
225 3.893890 8 C s 105 -3.805263 4 O s
77 -3.457125 3 C px 197 -3.369844 7 C px
Vector 178 Occ=0.000000D+00 E= 1.368471D+00
MO Center= 1.0D+00, 4.2D-01, -7.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.405137 7 C s 227 10.002805 8 C py
167 -9.275897 6 C s 223 -7.730414 8 C py
255 7.661647 9 C px 168 -6.800281 6 C px
251 -6.507027 9 C px 197 -6.463843 7 C px
283 6.398209 10 C s 279 -6.131231 10 C s
Vector 179 Occ=0.000000D+00 E= 1.386014D+00
MO Center= 3.3D-01, 5.2D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.841010 3 C s 51 -14.621835 2 C s
135 11.196692 5 C px 225 11.073070 8 C s
134 -11.010962 5 C s 168 -10.975548 6 C px
163 -10.232306 6 C s 77 8.224663 3 C px
165 6.156098 6 C py 221 5.683971 8 C s
Vector 180 Occ=0.000000D+00 E= 1.391992D+00
MO Center= -4.2D-01, 4.0D-02, 4.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.569721 2 C s 250 -5.154354 9 C s
221 4.785677 8 C s 196 4.668299 7 C s
82 4.367875 3 C py 280 3.979470 10 C px
192 -3.625534 7 C s 80 -3.467738 3 C s
49 3.345491 2 C py 167 -3.267638 6 C s
Vector 181 Occ=0.000000D+00 E= 1.401567D+00
MO Center= -3.4D-01, 6.3D-01, 3.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.980107 3 C s 254 6.313212 9 C s
136 -5.740709 5 C py 81 -5.477653 3 C px
167 5.504308 6 C s 47 5.179559 2 C s
163 4.956927 6 C s 196 -4.977958 7 C s
51 -4.671419 2 C s 78 4.169564 3 C py
Vector 182 Occ=0.000000D+00 E= 1.418614D+00
MO Center= 3.4D-01, 8.0D-02, 3.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.309566 7 C s 225 -5.465994 8 C s
47 -4.723821 2 C s 134 4.319672 5 C s
138 -3.680147 5 C s 251 -3.688475 9 C px
283 3.573340 10 C s 280 -2.791233 10 C px
196 2.630722 7 C s 255 2.633863 9 C px
Vector 183 Occ=0.000000D+00 E= 1.442666D+00
MO Center= 9.3D-01, -1.9D-03, 5.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.603260 9 C s 76 -6.251721 3 C s
51 5.271448 2 C s 225 -5.279121 8 C s
280 -5.196126 10 C px 251 -4.039888 9 C px
136 3.493616 5 C py 196 3.348032 7 C s
279 -3.173405 10 C s 138 -2.996759 5 C s
Vector 184 Occ=0.000000D+00 E= 1.450770D+00
MO Center= 5.4D-01, 2.8D-01, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.358327 5 C s 163 -8.089589 6 C s
80 -6.999196 3 C s 105 -6.134432 4 O s
279 -5.738348 10 C s 254 5.557181 9 C s
76 5.325306 3 C s 221 4.484156 8 C s
284 -3.424373 10 C px 165 3.404421 6 C py
Vector 185 Occ=0.000000D+00 E= 1.462500D+00
MO Center= 5.4D-01, 1.1D-01, 1.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.166730 10 C s 250 -10.082534 9 C s
283 -8.728480 10 C s 225 8.404361 8 C s
280 8.222572 10 C px 251 6.817340 9 C px
105 6.747137 4 O s 196 -6.142895 7 C s
134 -6.090788 5 C s 168 6.057373 6 C px
Vector 186 Occ=0.000000D+00 E= 1.470847D+00
MO Center= 8.9D-01, 1.5D-01, 7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.563580 10 C s 134 -10.779254 5 C s
254 -9.895981 9 C s 80 8.223408 3 C s
163 -8.070286 6 C s 139 6.832364 5 C px
225 6.020278 8 C s 136 4.905843 5 C py
138 4.770383 5 C s 192 4.606245 7 C s
Vector 187 Occ=0.000000D+00 E= 1.483744D+00
MO Center= 1.1D+00, 3.2D-01, -3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.771861 10 C s 134 -6.021018 5 C s
225 5.288265 8 C s 283 -4.981305 10 C s
47 -4.854962 2 C s 256 -3.571211 9 C py
51 3.213909 2 C s 250 -3.205835 9 C s
251 2.713684 9 C px 78 -2.651538 3 C py
Vector 188 Occ=0.000000D+00 E= 1.500253D+00
MO Center= 8.9D-01, -8.0D-02, -1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.445648 8 C s 196 8.075279 7 C s
76 6.321850 3 C s 284 6.348103 10 C px
254 -5.262488 9 C s 105 5.217106 4 O s
77 4.206385 3 C px 283 3.645460 10 C s
135 3.153642 5 C px 138 -2.944812 5 C s
Vector 189 Occ=0.000000D+00 E= 1.508982D+00
MO Center= 1.1D+00, 6.7D-02, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.524562 10 C s 80 -10.651635 3 C s
139 -5.712158 5 C px 221 -5.695141 8 C s
138 -5.230176 5 C s 283 -5.226469 10 C s
255 -5.157856 9 C px 254 4.847921 9 C s
284 -4.656834 10 C px 275 -4.318636 10 C s
Vector 190 Occ=0.000000D+00 E= 1.512889D+00
MO Center= 1.3D+00, 3.6D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.842932 9 C s 192 -9.150697 7 C s
76 -5.779988 3 C s 223 4.008165 8 C py
51 -3.903530 2 C s 285 -3.808827 10 C py
279 -3.705862 10 C s 134 3.682049 5 C s
254 -3.497743 9 C s 80 3.319924 3 C s
Vector 191 Occ=0.000000D+00 E= 1.517558D+00
MO Center= 9.7D-01, 3.0D-01, -3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.577027 5 C s 250 -14.256518 9 C s
254 8.903575 9 C s 76 -7.519870 3 C s
80 -7.068936 3 C s 139 -6.591667 5 C px
163 -6.102083 6 C s 279 5.992834 10 C s
221 5.711491 8 C s 280 5.106207 10 C px
Vector 192 Occ=0.000000D+00 E= 1.523589D+00
MO Center= 1.4D+00, 3.1D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.385524 9 C s 221 -11.405179 8 C s
252 8.383467 9 C py 163 8.044667 6 C s
136 -7.327575 5 C py 223 7.211451 8 C py
192 -7.052546 7 C s 279 -6.874294 10 C s
134 6.750849 5 C s 281 -6.203120 10 C py
Vector 193 Occ=0.000000D+00 E= 1.546370D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.474481 5 C s 225 -8.483883 8 C s
139 -7.125247 5 C px 250 -6.428526 9 C s
51 -6.201957 2 C s 167 5.890730 6 C s
221 4.894686 8 C s 196 4.338119 7 C s
223 4.193719 8 C py 82 -3.967972 3 C py
Vector 194 Occ=0.000000D+00 E= 1.550549D+00
MO Center= 1.9D+00, 7.4D-01, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.421100 5 C s 192 -7.370411 7 C s
255 7.334413 9 C px 80 7.091577 3 C s
163 -6.762862 6 C s 139 4.948963 5 C px
283 4.841478 10 C s 227 4.608951 8 C py
285 -4.228013 10 C py 225 -3.941056 8 C s
Vector 195 Occ=0.000000D+00 E= 1.561056D+00
MO Center= 2.9D-01, 6.4D-01, 2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.542135 5 C py 163 -7.414888 6 C s
51 7.161099 2 C s 164 6.721339 6 C px
165 6.508670 6 C py 167 -6.372245 6 C s
284 5.565403 10 C px 196 5.515853 7 C s
135 5.472776 5 C px 225 -5.407573 8 C s
Vector 196 Occ=0.000000D+00 E= 1.571203D+00
MO Center= 1.3D+00, 4.1D-01, -8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.218582 5 C py 221 6.386268 8 C s
279 6.210634 10 C s 192 -5.540386 7 C s
250 -5.162994 9 C s 164 4.094598 6 C px
252 -4.108876 9 C py 165 3.516183 6 C py
223 -3.373154 8 C py 281 3.311430 10 C py
Vector 197 Occ=0.000000D+00 E= 1.580613D+00
MO Center= 1.1D+00, 2.6D-02, -8.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.319605 8 C s 80 -9.273362 3 C s
196 7.066184 7 C s 138 -6.862484 5 C s
254 6.722892 9 C s 169 -6.256014 6 C py
192 -5.163926 7 C s 285 4.978509 10 C py
197 -4.797355 7 C px 139 -4.534302 5 C px
Vector 198 Occ=0.000000D+00 E= 1.596934D+00
MO Center= 6.4D-02, -2.1D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.927097 2 C s 283 -7.154895 10 C s
254 -6.887332 9 C s 225 6.629311 8 C s
136 -6.133000 5 C py 196 5.570569 7 C s
221 -5.439852 8 C s 280 5.211570 10 C px
250 -5.166038 9 C s 251 4.774408 9 C px
Vector 199 Occ=0.000000D+00 E= 1.623388D+00
MO Center= 1.2D-01, 3.0D-01, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.913035 5 C py 279 11.910743 10 C s
281 7.780172 10 C py 134 -6.068057 5 C s
196 5.491996 7 C s 163 -5.416544 6 C s
76 5.310924 3 C s 168 -5.226585 6 C px
254 -4.405296 9 C s 165 4.273319 6 C py
Vector 200 Occ=0.000000D+00 E= 1.636334D+00
MO Center= 1.4D+00, 7.7D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.347505 7 C s 134 13.639400 5 C s
163 -12.870504 6 C s 221 -11.525607 8 C s
279 -10.910301 10 C s 250 10.715153 9 C s
254 -6.616245 9 C s 47 -6.431502 2 C s
196 5.281704 7 C s 168 -5.243168 6 C px
Vector 201 Occ=0.000000D+00 E= 1.653663D+00
MO Center= -4.9D-02, -5.6D-02, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.470344 2 C s 225 8.347555 8 C s
163 -5.970905 6 C s 168 -5.875390 6 C px
136 5.219865 5 C py 165 4.482219 6 C py
51 -4.304844 2 C s 43 -4.025866 2 C s
279 3.856631 10 C s 135 3.653143 5 C px
Vector 202 Occ=0.000000D+00 E= 1.673447D+00
MO Center= -3.4D-01, -2.2D-01, 8.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.704994 2 C s 80 -16.560833 3 C s
134 14.998369 5 C s 279 -14.902593 10 C s
254 11.769572 9 C s 76 -9.875801 3 C s
284 -8.444967 10 C px 47 7.950527 2 C s
255 -7.588513 9 C px 168 7.329151 6 C px
Vector 203 Occ=0.000000D+00 E= 1.685006D+00
MO Center= 8.5D-01, 3.2D-01, -6.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.561050 8 C s 196 9.682808 7 C s
221 8.238157 8 C s 47 -6.693493 2 C s
134 5.018986 5 C s 192 -4.583734 7 C s
283 4.563698 10 C s 51 -4.417648 2 C s
284 4.329825 10 C px 226 4.187620 8 C px
Vector 204 Occ=0.000000D+00 E= 1.694650D+00
MO Center= 2.5D+00, 4.1D-01, -3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.382904 8 C s 196 -17.981482 7 C s
221 -17.041481 8 C s 138 13.672999 5 C s
192 13.415351 7 C s 283 -13.217629 10 C s
250 13.031889 9 C s 226 -9.344805 8 C px
139 7.909893 5 C px 51 -6.870254 2 C s
Vector 205 Occ=0.000000D+00 E= 1.705328D+00
MO Center= 1.2D+00, 1.0D+00, -6.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.982165 9 C s 163 -18.719197 6 C s
51 -16.436262 2 C s 196 -16.452593 7 C s
192 13.699794 7 C s 139 -13.030101 5 C px
140 11.833880 5 C py 167 8.880290 6 C s
256 8.481493 9 C py 283 8.508418 10 C s
Vector 206 Occ=0.000000D+00 E= 1.709526D+00
MO Center= 6.2D-01, -6.0D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.212001 10 C s 51 16.451095 2 C s
250 -14.444116 9 C s 196 -14.043795 7 C s
134 -12.660795 5 C s 163 12.517958 6 C s
221 9.039052 8 C s 192 -7.628844 7 C s
76 5.656238 3 C s 139 5.570842 5 C px
Vector 207 Occ=0.000000D+00 E= 1.742134D+00
MO Center= -1.5D-01, 8.9D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.067519 7 C s 138 -8.366039 5 C s
47 -8.108536 2 C s 163 6.535476 6 C s
76 6.423948 3 C s 134 -6.379780 5 C s
225 -6.185588 8 C s 80 -6.026770 3 C s
139 -5.418228 5 C px 135 -4.834699 5 C px
Vector 208 Occ=0.000000D+00 E= 1.772974D+00
MO Center= 8.5D-01, 5.5D-01, 4.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -5.685843 5 C s 76 5.520817 3 C s
80 3.924168 3 C s 254 -3.908835 9 C s
225 3.323224 8 C s 47 3.304130 2 C s
168 -3.021905 6 C px 135 2.772441 5 C px
51 -2.624653 2 C s 152 2.255802 5 C dyz
Vector 209 Occ=0.000000D+00 E= 1.805682D+00
MO Center= -7.0D-01, 3.6D-01, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.595113 2 C s 51 -9.083006 2 C s
168 -7.383090 6 C px 77 5.981901 3 C px
135 5.907707 5 C px 80 5.424919 3 C s
134 -5.378825 5 C s 255 4.690360 9 C px
254 -4.649048 9 C s 140 -4.621063 5 C py
Vector 210 Occ=0.000000D+00 E= 1.855502D+00
MO Center= 1.9D+00, 1.4D+00, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.284431 6 C px 227 -8.720598 8 C py
167 8.098023 6 C s 197 7.392071 7 C px
134 -6.768959 5 C s 255 -6.284847 9 C px
51 5.606049 2 C s 165 -5.506977 6 C py
136 -5.313919 5 C py 140 4.929302 5 C py
Vector 211 Occ=0.000000D+00 E= 1.871048D+00
MO Center= 1.5D+00, 4.3D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.770962 5 C s 250 7.425596 9 C s
279 -6.743908 10 C s 163 -6.323460 6 C s
281 -4.879718 10 C py 330 3.526980 14 H s
76 -3.502009 3 C s 221 -3.197005 8 C s
235 -2.954634 8 C dxx 320 2.834965 13 H s
Vector 212 Occ=0.000000D+00 E= 1.896925D+00
MO Center= 1.8D-01, -3.2D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.115137 1 Cl s 227 5.713018 8 C py
283 4.825708 10 C s 255 4.687815 9 C px
197 -4.117946 7 C px 47 -3.940496 2 C s
284 3.443883 10 C px 167 -3.245850 6 C s
169 -3.109014 6 C py 168 -2.995311 6 C px
Vector 213 Occ=0.000000D+00 E= 1.914107D+00
MO Center= -1.0D+00, -2.2D-01, -2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.527809 1 Cl s 225 -5.057176 8 C s
22 -4.004352 1 Cl s 47 -3.628544 2 C s
37 -3.417909 1 Cl dzz 32 -3.262635 1 Cl dxx
35 -3.268095 1 Cl dyy 139 -3.019659 5 C px
135 -2.893709 5 C px 76 -2.543372 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947347D+00
MO Center= 6.2D-01, 6.5D-01, -4.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.922685 6 C s 227 -3.726105 8 C py
197 3.588463 7 C px 340 3.432143 15 H s
283 -3.286491 10 C s 164 -3.093615 6 C px
279 -3.091374 10 C s 320 -3.092712 13 H s
169 3.024287 6 C py 265 3.006480 9 C dxy
Vector 215 Occ=0.000000D+00 E= 1.969975D+00
MO Center= -7.0D-01, 2.5D-02, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.335946 1 Cl s 279 7.353674 10 C s
250 -4.544461 9 C s 136 4.145251 5 C py
281 3.096200 10 C py 135 -2.739148 5 C px
51 -2.724752 2 C s 35 -2.264062 1 Cl dyy
32 -2.198373 1 Cl dxx 221 2.162733 8 C s
Vector 216 Occ=0.000000D+00 E= 2.053076D+00
MO Center= -9.4D-01, 6.8D-01, 2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.605319 2 C s 6 6.516235 1 Cl s
43 4.348275 2 C s 90 -3.658917 3 C dxx
105 3.523691 4 O s 279 -2.849175 10 C s
22 -2.736885 1 Cl s 72 -2.677604 3 C s
66 2.604859 2 C dzz 64 2.558401 2 C dyy
Vector 217 Occ=0.000000D+00 E= 2.132371D+00
MO Center= 2.2D+00, -1.9D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -4.516740 8 C py 225 4.403267 8 C s
135 4.241685 5 C px 251 -4.012797 9 C px
136 3.528744 5 C py 280 -3.391157 10 C px
252 -3.237229 9 C py 294 3.239343 10 C dxy
47 2.940209 2 C s 165 2.947253 6 C py
Vector 218 Occ=0.000000D+00 E= 2.153405D+00
MO Center= 1.9D+00, 1.7D-01, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.243507 9 C s 279 -3.943545 10 C s
236 3.584449 8 C dxy 265 3.548585 9 C dxy
51 3.159202 2 C s 223 2.935080 8 C py
294 2.911678 10 C dxy 196 -2.775885 7 C s
254 2.717037 9 C s 178 2.567087 6 C dxy
Vector 219 Occ=0.000000D+00 E= 2.186081D+00
MO Center= 1.0D+00, 1.2D+00, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.787891 7 C s 207 -3.761864 7 C dxy
51 3.463081 2 C s 134 -3.439517 5 C s
238 -3.396619 8 C dyy 225 -3.313619 8 C s
164 -2.845005 6 C px 135 2.824874 5 C px
178 -2.682087 6 C dxy 206 2.587586 7 C dxx
Vector 220 Occ=0.000000D+00 E= 2.204311D+00
MO Center= 5.8D-01, 6.2D-01, 9.9D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -5.096037 9 C dxy 238 4.912843 8 C dyy
279 4.456189 10 C s 136 4.113455 5 C py
294 -4.120301 10 C dxy 47 -3.426042 2 C s
264 -3.295444 9 C dxx 207 3.161983 7 C dxy
250 -3.161957 9 C s 130 -3.040365 5 C s
Vector 221 Occ=0.000000D+00 E= 2.245235D+00
MO Center= 3.7D-01, 7.4D-01, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.742699 10 C s 76 5.571635 3 C s
151 5.084048 5 C dyy 134 -4.698777 5 C s
177 -4.721215 6 C dxx 130 4.257011 5 C s
296 -3.978503 10 C dyy 149 -3.886416 5 C dxy
188 3.404704 7 C s 350 3.218405 16 H s
Vector 222 Occ=0.000000D+00 E= 2.288547D+00
MO Center= -2.3D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.400029 5 C dxy 350 4.403335 16 H s
91 4.042782 3 C dxy 246 3.904593 9 C s
293 -3.700695 10 C dxx 296 -3.567016 10 C dyy
76 3.525489 3 C s 196 3.513845 7 C s
267 3.420216 9 C dyy 148 3.241887 5 C dxx
Vector 223 Occ=0.000000D+00 E= 2.402993D+00
MO Center= -3.8D-02, -2.7D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -6.615068 16 H s 294 6.555905 10 C dxy
296 4.802937 10 C dyy 148 -4.609721 5 C dxx
178 -4.547673 6 C dxy 254 -4.331269 9 C s
265 4.299674 9 C dxy 284 4.052305 10 C px
225 -3.865266 8 C s 192 -3.831535 7 C s
Vector 224 Occ=0.000000D+00 E= 2.424702D+00
MO Center= -1.8D+00, -1.4D+00, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.778083 2 C s 148 -2.483464 5 C dxx
350 -2.423297 16 H s 250 -2.299216 9 C s
178 -2.183493 6 C dxy 320 -2.138513 13 H s
294 1.971832 10 C dxy 296 1.970538 10 C dyy
77 1.932488 3 C px 180 1.623581 6 C dyy
Vector 225 Occ=0.000000D+00 E= 2.457263D+00
MO Center= -1.9D+00, -1.5D+00, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.212117 10 C dxy 196 3.143982 7 C s
47 2.785799 2 C s 350 -2.359505 16 H s
140 -2.320495 5 C py 265 2.294291 9 C dxy
225 -2.074348 8 C s 178 -2.006913 6 C dxy
255 1.995695 9 C px 284 1.967237 10 C px
Vector 226 Occ=0.000000D+00 E= 2.477099D+00
MO Center= 1.4D+00, 3.6D-01, -2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.539355 15 H s 265 9.630709 9 C dxy
267 -8.009904 9 C dyy 350 -7.827888 16 H s
294 7.581949 10 C dxy 250 7.451329 9 C s
235 6.858745 8 C dxx 330 -6.792694 14 H s
246 -6.344677 9 C s 296 6.129835 10 C dyy
Vector 227 Occ=0.000000D+00 E= 2.514060D+00
MO Center= -2.2D+00, -1.6D+00, 1.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.942767 2 C s 76 -5.444367 3 C s
225 -3.681159 8 C s 134 3.543285 5 C s
81 2.616363 3 C px 47 2.430494 2 C s
82 2.124975 3 C py 168 2.083314 6 C px
196 -1.643988 7 C s 139 1.570613 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552740D+00
MO Center= -2.2D+00, -1.7D+00, -5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.619843 3 C s 284 6.056560 10 C px
254 -4.781030 9 C s 283 4.408243 10 C s
168 -4.112042 6 C px 255 3.887723 9 C px
225 -3.828145 8 C s 196 3.780197 7 C s
279 3.509357 10 C s 47 -3.467371 2 C s
Vector 229 Occ=0.000000D+00 E= 2.566361D+00
MO Center= -2.1D+00, -1.6D+00, 7.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 1.706357 6 C px 50 1.665591 2 C pz
250 1.488054 9 C s 151 -1.479873 5 C dyy
265 -1.381690 9 C dxy 16 1.282269 1 Cl px
294 -1.265646 10 C dxy 130 -1.240681 5 C s
47 -1.213655 2 C s 227 -1.215716 8 C py
Vector 230 Occ=0.000000D+00 E= 2.624192D+00
MO Center= -1.4D+00, -2.6D-02, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.937057 2 C s 149 -4.240797 5 C dxy
250 -4.044119 9 C s 279 3.686333 10 C s
91 -3.458391 3 C dxy 81 3.222957 3 C px
296 -3.118712 10 C dyy 350 2.879769 16 H s
275 -2.801548 10 C s 82 2.779137 3 C py
Vector 231 Occ=0.000000D+00 E= 2.644900D+00
MO Center= -2.1D+00, -1.4D+00, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.406612 3 C s 51 -5.118001 2 C s
284 3.757887 10 C px 254 -3.698158 9 C s
105 3.543628 4 O s 255 3.416531 9 C px
134 -3.176319 5 C s 283 2.857441 10 C s
285 -2.769405 10 C py 78 -2.585754 3 C py
Vector 232 Occ=0.000000D+00 E= 2.670359D+00
MO Center= -1.7D+00, -8.6D-01, 9.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.280738 10 C s 80 -3.861295 3 C s
196 3.834229 7 C s 138 -3.404215 5 C s
51 3.127825 2 C s 149 -3.083963 5 C dxy
91 -2.880556 3 C dxy 134 -2.835331 5 C s
350 2.825555 16 H s 275 -2.800421 10 C s
Vector 233 Occ=0.000000D+00 E= 2.728073D+00
MO Center= -1.6D+00, 9.0D-01, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.681453 4 O s 78 -5.584855 3 C py
107 -4.479435 4 O py 134 -4.293205 5 C s
47 -4.266935 2 C s 91 3.679466 3 C dxy
109 3.686506 4 O s 51 -3.620312 2 C s
77 3.432434 3 C px 72 -3.145123 3 C s
Vector 234 Occ=0.000000D+00 E= 2.802577D+00
MO Center= -6.9D-01, -7.0D-01, 8.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.565631 1 Cl s 105 -2.806225 4 O s
51 -2.724480 2 C s 134 2.345928 5 C s
196 -1.771477 7 C s 279 -1.692392 10 C s
78 1.576751 3 C py 76 -1.443235 3 C s
225 1.405295 8 C s 77 -1.321244 3 C px
Vector 235 Occ=0.000000D+00 E= 2.817036D+00
MO Center= 6.3D-01, -2.0D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.403354 1 Cl s 51 -3.053828 2 C s
80 2.758246 3 C s 254 -2.285504 9 C s
138 2.148925 5 C s 139 2.012259 5 C px
47 -1.956078 2 C s 196 -1.737457 7 C s
285 -1.525819 10 C py 302 1.481780 11 H s
Vector 236 Occ=0.000000D+00 E= 2.923298D+00
MO Center= -1.8D-01, -3.7D-02, 3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.342077 2 C s 80 3.110961 3 C s
225 -2.906707 8 C s 300 -2.681332 11 H s
283 2.645191 10 C s 76 -2.630240 3 C s
256 2.527292 9 C py 284 2.300488 10 C px
135 -2.023097 5 C px 285 -2.018159 10 C py
Vector 237 Occ=0.000000D+00 E= 2.964731D+00
MO Center= 2.1D+00, 3.2D-01, -3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.372655 3 C s 196 -1.265503 7 C s
220 1.207822 8 C pz 279 1.142245 10 C s
285 -1.122852 10 C py 76 -1.074111 3 C s
135 -1.016556 5 C px 352 -0.985843 16 H s
216 -0.910797 8 C pz 302 0.864103 11 H s
Vector 238 Occ=0.000000D+00 E= 2.970863D+00
MO Center= 8.1D-01, 3.9D-01, 9.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.607347 2 C s 310 2.628224 12 H s
80 -1.779730 3 C s 284 -1.483577 10 C px
82 1.425358 3 C py 225 1.424727 8 C s
139 1.279988 5 C px 43 -1.183307 2 C s
340 1.041156 15 H s 48 1.012197 2 C px
Vector 239 Occ=0.000000D+00 E= 2.981264D+00
MO Center= 6.9D-01, -1.6D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.861810 9 C s 310 3.018511 12 H s
340 2.841867 15 H s 80 -2.444989 3 C s
77 -2.156343 3 C px 135 -1.999010 5 C px
134 1.910282 5 C s 48 1.839033 2 C px
139 -1.806971 5 C px 284 -1.616975 10 C px
Vector 240 Occ=0.000000D+00 E= 3.008446D+00
MO Center= 1.9D+00, -1.2D-01, -2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.285951 9 C s 51 -3.710861 2 C s
340 3.601000 15 H s 330 2.840121 14 H s
139 -2.772835 5 C px 310 -2.377443 12 H s
252 2.328634 9 C py 76 -2.130223 3 C s
134 2.128512 5 C s 196 -2.020058 7 C s
Vector 241 Occ=0.000000D+00 E= 3.034405D+00
MO Center= 6.4D-01, 1.9D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.624612 2 C s 310 -2.555153 12 H s
81 1.713267 3 C px 163 1.627863 6 C s
43 1.463095 2 C s 168 1.425590 6 C px
300 -1.188875 11 H s 54 -1.163988 2 C pz
225 -1.165363 8 C s 135 -1.146470 5 C px
Vector 242 Occ=0.000000D+00 E= 3.061321D+00
MO Center= 2.4D-01, -1.3D-01, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.289790 2 C s 300 -3.617043 11 H s
76 -2.915447 3 C s 78 2.430912 3 C py
350 2.123670 16 H s 163 2.100879 6 C s
135 -1.892177 5 C px 281 1.645824 10 C py
48 1.579022 2 C px 279 1.556431 10 C s
Vector 243 Occ=0.000000D+00 E= 3.093317D+00
MO Center= 3.8D-03, 5.1D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.857336 2 C s 196 -1.855392 7 C s
47 -1.832841 2 C s 279 1.694190 10 C s
254 1.555500 9 C s 76 1.519869 3 C s
310 1.437992 12 H s 78 -1.392858 3 C py
250 -1.252753 9 C s 133 -1.202062 5 C pz
Vector 244 Occ=0.000000D+00 E= 3.139284D+00
MO Center= 6.3D-01, 1.3D+00, 3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 5.060373 13 H s 163 4.744568 6 C s
350 -3.553799 16 H s 159 -3.377791 6 C s
165 -3.275378 6 C py 196 2.832189 7 C s
250 2.715466 9 C s 164 2.625020 6 C px
192 -2.384626 7 C s 105 2.326514 4 O s
Vector 245 Occ=0.000000D+00 E= 3.150782D+00
MO Center= 1.3D+00, 3.1D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.708114 8 C s 283 3.588138 10 C s
134 -3.532053 5 C s 76 3.437762 3 C s
330 -3.210201 14 H s 222 2.754539 8 C px
47 -2.699637 2 C s 51 -2.442149 2 C s
281 2.404106 10 C py 227 2.310602 8 C py
Vector 246 Occ=0.000000D+00 E= 3.200202D+00
MO Center= 1.2D+00, -3.6D-02, -8.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.917714 7 C s 47 3.695236 2 C s
221 3.630448 8 C s 167 -3.568304 6 C s
135 3.518387 5 C px 168 -3.433879 6 C px
254 -3.430678 9 C s 279 -3.250567 10 C s
284 3.060420 10 C px 105 -3.011138 4 O s
Vector 247 Occ=0.000000D+00 E= 3.224719D+00
MO Center= 3.7D-01, 3.0D-01, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.340814 3 C s 284 -2.941375 10 C px
167 2.546491 6 C s 225 2.133814 8 C s
283 -1.935164 10 C s 196 -1.920545 7 C s
255 -1.923831 9 C px 227 -1.858852 8 C py
149 1.836858 5 C dxy 81 -1.811273 3 C px
Vector 248 Occ=0.000000D+00 E= 3.247680D+00
MO Center= 1.5D+00, 2.9D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.245280 2 C s 221 2.256552 8 C s
47 2.209737 2 C s 300 -1.557617 11 H s
196 -1.255616 7 C s 222 -1.221055 8 C px
330 1.221889 14 H s 76 -1.144507 3 C s
250 -1.102464 9 C s 284 -1.078481 10 C px
Vector 249 Occ=0.000000D+00 E= 3.272893D+00
MO Center= 4.7D-01, 6.5D-01, 5.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.083851 6 C s 168 3.842252 6 C px
254 3.493390 9 C s 196 -3.356248 7 C s
105 -3.132314 4 O s 284 -2.971379 10 C px
140 2.689941 5 C py 255 -2.414031 9 C px
197 2.162789 7 C px 227 -2.159753 8 C py
Vector 250 Occ=0.000000D+00 E= 3.276381D+00
MO Center= 1.4D+00, 5.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.558473 2 C s 168 2.199464 6 C px
196 -2.154375 7 C s 254 1.265454 9 C s
140 1.207738 5 C py 197 1.174898 7 C px
167 1.078152 6 C s 300 -1.065731 11 H s
169 1.024199 6 C py 284 -0.994373 10 C px
Vector 251 Occ=0.000000D+00 E= 3.304944D+00
MO Center= 2.5D-01, 8.0D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.270254 4 O s 254 -2.680415 9 C s
80 2.633171 3 C s 167 -2.579451 6 C s
221 2.235808 8 C s 109 -2.204805 4 O s
139 2.040978 5 C px 140 -2.008954 5 C py
225 2.007773 8 C s 122 -1.758627 4 O dyy
Vector 252 Occ=0.000000D+00 E= 3.332754D+00
MO Center= 2.3D-01, 2.7D-01, 2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.521693 4 O s 47 -3.657211 2 C s
80 3.534576 3 C s 250 2.538405 9 C s
225 -2.290392 8 C s 51 -2.206498 2 C s
48 -2.026560 2 C px 78 -1.982887 3 C py
279 -1.968095 10 C s 284 1.766348 10 C px
Vector 253 Occ=0.000000D+00 E= 3.337804D+00
MO Center= -5.3D-01, 6.4D-03, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.927705 4 O s 80 5.015245 3 C s
254 -3.017231 9 C s 134 -2.897300 5 C s
310 2.749949 12 H s 139 2.476719 5 C px
284 2.401319 10 C px 255 2.026665 9 C px
136 1.870222 5 C py 285 -1.863342 10 C py
Vector 254 Occ=0.000000D+00 E= 3.364681D+00
MO Center= 1.3D+00, 7.7D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.970562 2 C s 134 4.726638 5 C s
279 -4.717203 10 C s 105 4.175366 4 O s
221 -3.679730 8 C s 250 3.007658 9 C s
281 -2.950447 10 C py 163 -2.835795 6 C s
252 2.814543 9 C py 80 2.697867 3 C s
Vector 255 Occ=0.000000D+00 E= 3.382598D+00
MO Center= 1.5D+00, 2.8D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.737157 9 C s 221 -6.530425 8 C s
134 6.419546 5 C s 279 -6.411477 10 C s
225 4.702305 8 C s 163 -4.356984 6 C s
281 -4.191495 10 C py 252 3.675472 9 C py
47 3.438026 2 C s 283 -3.260836 10 C s
Vector 256 Occ=0.000000D+00 E= 3.427613D+00
MO Center= 7.6D-01, 5.6D-01, 7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.022733 9 C s 320 2.621610 13 H s
105 -2.599226 4 O s 300 -2.504196 11 H s
164 2.456049 6 C px 280 -2.304161 10 C px
251 -1.881468 9 C px 169 -1.850009 6 C py
279 -1.830868 10 C s 283 1.755014 10 C s
Vector 257 Occ=0.000000D+00 E= 3.445703D+00
MO Center= 1.4D-01, -7.3D-02, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.931681 5 C s 300 -2.870595 11 H s
225 2.769388 8 C s 47 -2.595741 2 C s
283 -2.388611 10 C s 281 -2.320883 10 C py
43 2.218232 2 C s 135 2.037456 5 C px
62 -1.734793 2 C dxy 46 1.662047 2 C pz
Vector 258 Occ=0.000000D+00 E= 3.460997D+00
MO Center= 1.5D+00, 2.0D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.661706 9 C s 76 -2.301982 3 C s
134 2.233725 5 C s 80 -2.212935 3 C s
283 -1.679095 10 C s 139 -1.526784 5 C px
284 -1.442198 10 C px 285 1.400523 10 C py
246 -1.310582 9 C s 350 -1.311676 16 H s
Vector 259 Occ=0.000000D+00 E= 3.469351D+00
MO Center= 1.8D+00, 4.3D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.845930 9 C s 196 1.589740 7 C s
136 1.372673 5 C py 225 -1.378098 8 C s
246 -1.304419 9 C s 139 -1.212167 5 C px
280 -1.173112 10 C px 350 -1.133240 16 H s
138 -1.070991 5 C s 269 -1.048976 9 C dzz
Vector 260 Occ=0.000000D+00 E= 3.479095D+00
MO Center= 1.2D+00, 1.8D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.437890 3 C s 135 2.440056 5 C px
255 2.267831 9 C px 196 -2.220116 7 C s
139 2.207422 5 C px 167 -1.819043 6 C s
226 -1.821260 8 C px 138 1.797924 5 C s
264 1.738365 9 C dxx 330 1.730091 14 H s
Vector 261 Occ=0.000000D+00 E= 3.496411D+00
MO Center= 5.5D-01, 2.5D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.554800 2 C s 134 -4.023069 5 C s
76 -3.312500 3 C s 221 2.713555 8 C s
225 -2.578606 8 C s 135 -2.384389 5 C px
281 2.151708 10 C py 279 2.069354 10 C s
138 -1.990132 5 C s 163 1.991830 6 C s
Vector 262 Occ=0.000000D+00 E= 3.498732D+00
MO Center= 1.1D+00, 3.1D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.756561 4 O s 51 1.820442 2 C s
340 1.466743 15 H s 221 -1.422925 8 C s
255 -1.360658 9 C px 134 -1.336675 5 C s
135 -1.328155 5 C px 164 1.260578 6 C px
226 1.228203 8 C px 76 -1.163745 3 C s
Vector 263 Occ=0.000000D+00 E= 3.507450D+00
MO Center= 2.0D-01, -1.9D-01, 2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.736383 9 C s 47 2.557414 2 C s
279 -2.378219 10 C s 134 1.904195 5 C s
163 -1.854525 6 C s 221 -1.542379 8 C s
65 1.490610 2 C dyz 280 -1.382873 10 C px
43 -1.375920 2 C s 80 -1.292261 3 C s
Vector 264 Occ=0.000000D+00 E= 3.542180D+00
MO Center= 6.2D-01, 3.3D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.325644 3 C s 80 -2.876082 3 C s
105 -1.949975 4 O s 254 1.847671 9 C s
225 1.603430 8 C s 136 1.482489 5 C py
284 -1.380230 10 C px 49 -1.332211 2 C py
134 -1.216187 5 C s 285 1.145255 10 C py
Vector 265 Occ=0.000000D+00 E= 3.558765D+00
MO Center= 9.4D-01, 4.5D-01, 1.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.132631 6 C s 250 -4.570074 9 C s
279 3.608223 10 C s 225 -3.236537 8 C s
138 -2.477234 5 C s 135 -2.396584 5 C px
281 2.299067 10 C py 284 2.204354 10 C px
192 -2.126044 7 C s 139 -1.964079 5 C px
Vector 266 Occ=0.000000D+00 E= 3.564879D+00
MO Center= 6.6D-01, 2.9D-01, 9.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.680849 5 C s 78 1.944183 3 C py
47 1.674105 2 C s 279 -1.488818 10 C s
76 -1.481391 3 C s 281 -1.412064 10 C py
51 1.352220 2 C s 136 -1.299337 5 C py
254 -1.245897 9 C s 139 1.234858 5 C px
Vector 267 Occ=0.000000D+00 E= 3.587660D+00
MO Center= 9.8D-02, 4.0D-02, 3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.209997 3 C py 134 2.216484 5 C s
51 1.867165 2 C s 275 -1.662389 10 C s
350 1.668274 16 H s 136 -1.610371 5 C py
296 -1.428453 10 C dyy 105 -1.385928 4 O s
62 1.330978 2 C dxy 192 -1.318204 7 C s
Vector 268 Occ=0.000000D+00 E= 3.600592D+00
MO Center= 1.1D+00, 1.8D-01, -7.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.816359 5 C s 221 -3.928552 8 C s
225 -3.118300 8 C s 192 -2.814386 7 C s
252 2.540293 9 C py 256 2.534769 9 C py
279 2.355994 10 C s 285 -2.201141 10 C py
149 -2.079826 5 C dxy 164 1.997720 6 C px
Vector 269 Occ=0.000000D+00 E= 3.618747D+00
MO Center= 8.5D-01, 1.9D-01, -3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.111229 10 C s 134 -4.897001 5 C s
250 -4.817630 9 C s 275 -3.155694 10 C s
281 2.838136 10 C py 221 2.481598 8 C s
136 2.136742 5 C py 252 -2.094548 9 C py
246 2.077697 9 C s 340 -2.023832 15 H s
Vector 270 Occ=0.000000D+00 E= 3.652285D+00
MO Center= 8.3D-01, 4.8D-01, 4.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.058856 3 C s 221 4.815937 8 C s
168 -3.693813 6 C px 192 -3.398363 7 C s
254 -3.398824 9 C s 135 3.333287 5 C px
340 -3.338588 15 H s 163 -3.261629 6 C s
136 3.162640 5 C py 47 -2.953535 2 C s
Vector 271 Occ=0.000000D+00 E= 3.657945D+00
MO Center= 5.8D-02, 5.3D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.777910 8 C s 76 2.588584 3 C s
139 2.032213 5 C px 168 -1.904821 6 C px
135 1.858998 5 C px 167 -1.788540 6 C s
192 -1.793395 7 C s 51 1.762751 2 C s
254 -1.658074 9 C s 252 -1.649537 9 C py
Vector 272 Occ=0.000000D+00 E= 3.661325D+00
MO Center= 6.8D-01, 6.4D-02, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.185988 10 C s 105 3.546505 4 O s
136 3.052708 5 C py 78 -2.856754 3 C py
250 -2.800165 9 C s 47 -2.740061 2 C s
51 2.638356 2 C s 134 -2.284545 5 C s
221 2.071584 8 C s 192 -1.656205 7 C s
Vector 273 Occ=0.000000D+00 E= 3.673603D+00
MO Center= 9.7D-02, -1.3D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.417941 9 C s 47 -5.176049 2 C s
51 4.980961 2 C s 279 -4.928523 10 C s
221 -3.981309 8 C s 192 3.563642 7 C s
196 -3.011346 7 C s 168 2.526152 6 C px
80 -2.510081 3 C s 134 2.206323 5 C s
Vector 274 Occ=0.000000D+00 E= 3.683305D+00
MO Center= 1.6D+00, 5.4D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.806722 9 C s 134 6.327326 5 C s
80 -6.073617 3 C s 279 -5.196303 10 C s
192 4.951484 7 C s 139 -4.691729 5 C px
221 -4.432674 8 C s 225 -3.966582 8 C s
250 3.708450 9 C s 251 -3.660419 9 C px
Vector 275 Occ=0.000000D+00 E= 3.693760D+00
MO Center= 5.0D-01, 2.2D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.957223 3 C s 135 3.852367 5 C px
250 3.841642 9 C s 254 -3.623138 9 C s
134 -3.090178 5 C s 80 2.611367 3 C s
280 -2.367109 10 C px 77 2.091246 3 C px
221 -2.050376 8 C s 51 -1.814368 2 C s
Vector 276 Occ=0.000000D+00 E= 3.728134D+00
MO Center= 1.0D+00, 3.1D-02, 1.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.560548 10 C s 136 3.619374 5 C py
134 -2.237075 5 C s 163 -2.101712 6 C s
78 -1.989641 3 C py 149 -1.972262 5 C dxy
310 -1.817030 12 H s 168 1.734352 6 C px
105 1.714272 4 O s 196 -1.676475 7 C s
Vector 277 Occ=0.000000D+00 E= 3.739675D+00
MO Center= 1.7D+00, 2.0D-01, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.939911 10 C s 136 4.542495 5 C py
47 -3.931593 2 C s 78 -3.349777 3 C py
134 -2.865271 5 C s 80 -2.418660 3 C s
192 -2.375629 7 C s 105 2.294131 4 O s
138 -2.079998 5 C s 281 1.960587 10 C py
Vector 278 Occ=0.000000D+00 E= 3.746650D+00
MO Center= 1.2D+00, 2.6D-01, -9.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.924531 9 C s 80 -1.708805 3 C s
134 1.610595 5 C s 77 -1.335102 3 C px
105 -1.307507 4 O s 340 1.231411 15 H s
139 -1.220012 5 C px 279 1.182163 10 C s
51 1.174622 2 C s 310 -1.082822 12 H s
Vector 279 Occ=0.000000D+00 E= 3.768459D+00
MO Center= 1.5D-01, 2.4D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.235675 10 C s 250 -5.077814 9 C s
192 -4.212727 7 C s 136 4.100039 5 C py
51 3.855829 2 C s 135 -3.770598 5 C px
138 -3.446061 5 C s 196 3.346688 7 C s
281 3.168453 10 C py 164 3.042573 6 C px
Vector 280 Occ=0.000000D+00 E= 3.776715D+00
MO Center= 1.2D+00, 6.0D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.827353 7 C s 163 3.766688 6 C s
51 2.545587 2 C s 250 -2.444843 9 C s
221 2.332572 8 C s 196 1.666420 7 C s
134 -1.499423 5 C s 138 -1.474559 5 C s
136 -1.292197 5 C py 310 1.275950 12 H s
Vector 281 Occ=0.000000D+00 E= 3.804625D+00
MO Center= 1.2D+00, 9.0D-01, -9.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.385949 10 C s 135 -2.942863 5 C px
196 2.755468 7 C s 77 -2.273474 3 C px
254 -2.181906 9 C s 281 2.129159 10 C py
267 1.650674 9 C dyy 340 -1.623325 15 H s
76 -1.576906 3 C s 217 -1.485502 8 C s
Vector 282 Occ=0.000000D+00 E= 3.818570D+00
MO Center= 1.6D+00, 9.1D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.581987 7 C s 221 -5.474752 8 C s
250 4.791740 9 C s 227 -4.075353 8 C py
279 -3.683124 10 C s 254 -3.499324 9 C s
255 -3.312365 9 C px 163 -3.190728 6 C s
222 3.180123 8 C px 76 -2.710806 3 C s
Vector 283 Occ=0.000000D+00 E= 3.831099D+00
MO Center= 9.7D-01, 6.4D-01, 2.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.697930 6 C s 192 -4.897371 7 C s
136 -4.841845 5 C py 134 -4.392440 5 C s
250 -4.262067 9 C s 135 -3.142386 5 C px
165 -3.136507 6 C py 221 3.025403 8 C s
280 2.747656 10 C px 254 2.510475 9 C s
Vector 284 Occ=0.000000D+00 E= 3.849088D+00
MO Center= 1.4D+00, 4.9D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.937503 7 C s 134 7.494498 5 C s
163 -6.069389 6 C s 221 -6.074831 8 C s
279 -4.533131 10 C s 227 3.777663 8 C py
281 -3.347907 10 C py 194 -3.305971 7 C py
250 3.163076 9 C s 223 -3.000926 8 C py
Vector 285 Occ=0.000000D+00 E= 3.864268D+00
MO Center= 1.3D+00, 7.1D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.051783 7 C s 163 -8.375371 6 C s
279 -7.902228 10 C s 221 -7.718769 8 C s
134 7.025058 5 C s 250 6.382859 9 C s
135 5.078631 5 C px 281 -3.743844 10 C py
194 -3.377039 7 C py 165 2.927616 6 C py
Vector 286 Occ=0.000000D+00 E= 3.877632D+00
MO Center= 3.5D-01, 4.4D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.518087 7 C s 279 -8.749241 10 C s
51 7.431315 2 C s 250 6.727550 9 C s
163 -5.665503 6 C s 221 -5.569395 8 C s
225 -5.570197 8 C s 134 5.172320 5 C s
135 4.226938 5 C px 139 3.647702 5 C px
Vector 287 Occ=0.000000D+00 E= 3.916393D+00
MO Center= 1.1D+00, 4.6D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 4.736686 8 C s 254 4.233579 9 C s
76 -4.163260 3 C s 192 -4.163559 7 C s
135 -3.985850 5 C px 250 -3.895184 9 C s
163 3.457677 6 C s 279 3.221038 10 C s
275 -2.919560 10 C s 77 -2.614960 3 C px
Vector 288 Occ=0.000000D+00 E= 3.926320D+00
MO Center= 1.3D+00, 4.2D-01, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 3.777380 8 C s 192 -3.418923 7 C s
135 -3.350104 5 C px 163 3.261955 6 C s
254 3.172590 9 C s 279 3.130208 10 C s
76 -2.866701 3 C s 250 -2.808055 9 C s
196 -2.365039 7 C s 51 -2.142457 2 C s
Vector 289 Occ=0.000000D+00 E= 3.958035D+00
MO Center= 8.6D-01, 4.8D-01, 2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.242162 7 C s 163 -4.384691 6 C s
192 3.746406 7 C s 76 3.209994 3 C s
254 -3.184433 9 C s 47 -2.826434 2 C s
135 2.189662 5 C px 238 2.197219 8 C dyy
236 -2.178455 8 C dxy 134 2.085745 5 C s
Vector 290 Occ=0.000000D+00 E= 3.998242D+00
MO Center= 7.1D-01, 3.8D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.533369 10 C dyy 350 -4.022776 16 H s
135 -3.791392 5 C px 225 -3.315219 8 C s
149 3.155424 5 C dxy 340 2.862113 15 H s
51 -2.847739 2 C s 265 2.569831 9 C dxy
91 2.553884 3 C dxy 267 -2.435730 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.018835D+00
MO Center= 1.2D-01, 3.2D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.963510 8 C s 196 4.591488 7 C s
168 -4.234411 6 C px 279 -4.241080 10 C s
135 4.028953 5 C px 265 3.810535 9 C dxy
294 3.583554 10 C dxy 350 -3.533864 16 H s
134 3.394207 5 C s 340 3.298818 15 H s
Vector 292 Occ=0.000000D+00 E= 4.058330D+00
MO Center= -6.5D-01, -9.2D-01, 1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.048679 9 C s 80 -2.643706 3 C s
77 -2.596547 3 C px 105 -2.529347 4 O s
135 -2.134975 5 C px 139 -2.096025 5 C px
167 1.913500 6 C s 284 -1.919074 10 C px
140 1.727238 5 C py 255 -1.659694 9 C px
Vector 293 Occ=0.000000D+00 E= 4.103283D+00
MO Center= 1.9D+00, -4.2D-01, -2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.818946 3 C s 294 -2.969020 10 C dxy
192 2.307876 7 C s 265 -2.143790 9 C dxy
51 -1.956588 2 C s 284 1.947578 10 C px
350 1.804686 16 H s 151 -1.743692 5 C dyy
225 -1.641539 8 C s 138 1.617679 5 C s
Vector 294 Occ=0.000000D+00 E= 4.114491D+00
MO Center= 1.2D+00, -1.4D-01, 5.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.347717 10 C dxy 265 3.243640 9 C dxy
192 -2.788535 7 C s 254 -2.794423 9 C s
196 2.570183 7 C s 350 -2.001744 16 H s
238 -1.930961 8 C dyy 178 -1.813062 6 C dxy
151 1.776192 5 C dyy 167 -1.704277 6 C s
Vector 295 Occ=0.000000D+00 E= 4.125210D+00
MO Center= 1.1D+00, 3.9D-01, -4.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.195366 8 C py 168 4.128659 6 C px
283 -3.629396 10 C s 136 -3.456542 5 C py
255 -3.350054 9 C px 197 3.274009 7 C px
167 3.170713 6 C s 149 -3.052294 5 C dxy
284 -3.004490 10 C px 236 -2.449581 8 C dxy
Vector 296 Occ=0.000000D+00 E= 4.147244D+00
MO Center= 5.6D-01, -3.7D-01, 2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.308934 3 C s 254 -3.297529 9 C s
51 -2.722120 2 C s 134 -2.652308 5 C s
76 2.610358 3 C s 284 1.645011 10 C px
138 1.501786 5 C s 140 -1.428012 5 C py
77 1.414534 3 C px 139 1.245261 5 C px
Vector 297 Occ=0.000000D+00 E= 4.160166D+00
MO Center= 2.6D+00, -4.1D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -1.869109 3 C s 51 1.746305 2 C s
134 1.748435 5 C s 80 -1.507402 3 C s
254 1.383111 9 C s 284 -0.881687 10 C px
250 -0.718901 9 C s 335 -0.713301 14 H pz
345 0.702043 15 H pz 348 -0.682183 15 H pz
Vector 298 Occ=0.000000D+00 E= 4.169882D+00
MO Center= 7.3D-01, 1.9D+00, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.711662 2 C s 279 -1.377112 10 C s
134 1.311432 5 C s 136 -1.245475 5 C py
325 1.008583 13 H pz 47 0.985803 2 C s
328 -0.894486 13 H pz 81 0.846160 3 C px
281 -0.845320 10 C py 82 0.840466 3 C py
Vector 299 Occ=0.000000D+00 E= 4.181780D+00
MO Center= -4.6D-01, -1.3D-01, 7.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.657537 5 C s 51 5.048516 2 C s
279 -4.654984 10 C s 76 -3.757204 3 C s
281 -2.197396 10 C py 80 -1.995887 3 C s
163 -1.986136 6 C s 275 1.964420 10 C s
130 -1.736841 5 C s 91 1.658663 3 C dxy
Vector 300 Occ=0.000000D+00 E= 4.220842D+00
MO Center= -1.0D+00, -5.4D-01, 1.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.352086 5 C s 279 -3.286260 10 C s
192 2.763645 7 C s 76 -2.542120 3 C s
221 -2.479556 8 C s 130 -2.059104 5 C s
275 1.973486 10 C s 250 1.962678 9 C s
91 1.551976 3 C dxy 151 -1.515931 5 C dyy
Vector 301 Occ=0.000000D+00 E= 4.234133D+00
MO Center= 9.1D-01, 5.4D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.252867 2 C s 196 -4.132743 7 C s
149 -3.833754 5 C dxy 279 3.206006 10 C s
168 2.905908 6 C px 163 -2.745089 6 C s
221 -2.413098 8 C s 235 2.425112 8 C dxx
330 -2.327835 14 H s 180 2.112557 6 C dyy
Vector 302 Occ=0.000000D+00 E= 4.241075D+00
MO Center= 7.3D-01, 2.7D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.027261 8 C s 192 -4.018050 7 C s
217 -3.793700 8 C s 225 -3.616817 8 C s
235 -3.436320 8 C dxx 330 3.432669 14 H s
267 2.565287 9 C dyy 246 2.493135 9 C s
254 2.502308 9 C s 178 -2.283009 6 C dxy
Vector 303 Occ=0.000000D+00 E= 4.247973D+00
MO Center= 1.3D+00, 1.3D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.886922 6 C s 250 -4.447107 9 C s
134 -4.419287 5 C s 340 -3.219935 15 H s
265 -3.189609 9 C dxy 51 3.121920 2 C s
246 2.639364 9 C s 294 -2.157463 10 C dxy
192 -2.107689 7 C s 221 2.064281 8 C s
Vector 304 Occ=0.000000D+00 E= 4.279654D+00
MO Center= 1.1D+00, 6.1D-02, -8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.169262 10 C s 163 4.072308 6 C s
134 -4.025613 5 C s 148 3.544558 5 C dxx
130 3.148076 5 C s 51 3.075142 2 C s
254 -2.656116 9 C s 139 2.353378 5 C px
265 2.308971 9 C dxy 159 -2.277304 6 C s
Vector 305 Occ=0.000000D+00 E= 4.295414D+00
MO Center= 4.9D-01, 6.6D-02, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.797709 5 C s 279 -6.128044 10 C s
250 4.867750 9 C s 76 -3.051557 3 C s
320 3.038659 13 H s 139 -2.493156 5 C px
330 -2.364896 14 H s 196 2.308582 7 C s
235 2.199220 8 C dxx 178 2.169370 6 C dxy
Vector 306 Occ=0.000000D+00 E= 4.323060D+00
MO Center= -2.1D-01, -4.6D-01, 7.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.979584 10 C s 250 -3.422022 9 C s
51 3.093117 2 C s 47 2.552719 2 C s
296 -2.290182 10 C dyy 168 2.216291 6 C px
254 2.219607 9 C s 275 -2.202972 10 C s
221 2.153795 8 C s 134 -1.942970 5 C s
Vector 307 Occ=0.000000D+00 E= 4.355517D+00
MO Center= 1.6D+00, 3.6D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.955420 9 C s 279 -6.853035 10 C s
192 4.141387 7 C s 221 -3.737537 8 C s
196 -3.550981 7 C s 148 3.046347 5 C dxx
251 -2.760047 9 C px 320 2.746300 13 H s
164 -2.715881 6 C px 340 2.662425 15 H s
Vector 308 Occ=0.000000D+00 E= 4.367306D+00
MO Center= 1.1D+00, 2.2D-01, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.966376 8 C s 279 -5.861287 10 C s
250 5.597200 9 C s 350 -5.022129 16 H s
192 4.485765 7 C s 275 4.484170 10 C s
296 4.163737 10 C dyy 196 -3.883265 7 C s
159 3.639032 6 C s 246 -3.553065 9 C s
Vector 309 Occ=0.000000D+00 E= 4.426454D+00
MO Center= 3.0D+00, 4.6D-01, -6.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.056520 8 C s 250 -5.232590 9 C s
223 -4.338889 8 C py 252 -4.133896 9 C py
225 -3.769157 8 C s 283 3.466806 10 C s
281 2.957359 10 C py 265 2.842656 9 C dxy
255 2.814704 9 C px 227 2.749934 8 C py
Vector 310 Occ=0.000000D+00 E= 4.485173D+00
MO Center= 1.6D+00, -2.1D-01, -3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.980703 9 C s 246 -3.595805 9 C s
196 3.077988 7 C s 238 2.966721 8 C dyy
264 -2.956762 9 C dxx 275 2.904712 10 C s
47 2.679542 2 C s 217 2.521594 8 C s
134 -2.496272 5 C s 267 -2.386874 9 C dyy
Vector 311 Occ=0.000000D+00 E= 4.519722D+00
MO Center= 1.3D+00, 3.6D-01, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.403862 5 C py 280 -6.065874 10 C px
163 -5.319957 6 C s 223 -5.098415 8 C py
227 4.947941 8 C py 251 -4.476772 9 C px
164 4.426020 6 C px 165 4.273089 6 C py
168 -4.122983 6 C px 167 -3.855353 6 C s
Vector 312 Occ=0.000000D+00 E= 4.555367D+00
MO Center= 1.5D+00, 3.4D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.837986 10 C dxy 350 -6.848628 16 H s
340 6.243861 15 H s 265 6.194432 9 C dxy
196 -5.306365 7 C s 254 5.035385 9 C s
279 4.833102 10 C s 296 4.613147 10 C dyy
192 4.095760 7 C s 267 -3.668452 9 C dyy
Vector 313 Occ=0.000000D+00 E= 4.631969D+00
MO Center= 9.9D-01, 4.1D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.415218 5 C s 151 -5.586237 5 C dyy
340 4.778003 15 H s 246 -4.374181 9 C s
130 -4.195617 5 C s 163 -4.095097 6 C s
275 4.006961 10 C s 267 -3.905325 9 C dyy
293 3.828022 10 C dxx 178 3.682480 6 C dxy
Vector 314 Occ=0.000000D+00 E= 4.705556D+00
MO Center= -1.6D+00, -1.3D+00, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.985461 1 Cl s 5 5.710040 1 Cl s
51 -4.265924 2 C s 32 -4.117389 1 Cl dxx
35 -4.096930 1 Cl dyy 37 -4.064845 1 Cl dzz
254 3.492450 9 C s 4 -3.347652 1 Cl s
283 3.218994 10 C s 26 -2.843525 1 Cl dxx
Vector 315 Occ=0.000000D+00 E= 4.721912D+00
MO Center= 1.1D-02, -1.2D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.443190 2 C s 76 5.822420 3 C s
80 -5.176786 3 C s 6 -4.478465 1 Cl s
178 4.334788 6 C dxy 330 -3.866122 14 H s
163 -3.834555 6 C s 148 3.644232 5 C dxx
320 3.576672 13 H s 225 -3.279651 8 C s
Vector 316 Occ=0.000000D+00 E= 4.844444D+00
MO Center= 1.9D+00, -2.2D-02, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.387194 5 C px 250 3.349831 9 C s
80 3.215094 3 C s 178 3.020621 6 C dxy
320 3.009780 13 H s 138 2.943417 5 C s
163 -2.679579 6 C s 254 -2.293149 9 C s
196 -2.125163 7 C s 225 1.699335 8 C s
Vector 317 Occ=0.000000D+00 E= 4.859520D+00
MO Center= -2.3D-01, -3.1D-01, 6.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.319934 2 C s 279 3.229972 10 C s
294 2.590179 10 C dxy 350 -2.440427 16 H s
330 2.340732 14 H s 192 -2.270739 7 C s
167 -2.204172 6 C s 163 1.932391 6 C s
22 -1.906767 1 Cl s 81 1.896296 3 C px
Vector 318 Occ=0.000000D+00 E= 4.985728D+00
MO Center= 1.5D+00, 7.0D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.403890 2 C s 134 -3.513653 5 C s
139 2.579001 5 C px 178 -2.531130 6 C dxy
151 2.510583 5 C dyy 254 -2.437814 9 C s
225 2.253761 8 C s 221 1.981444 8 C s
279 1.985911 10 C s 163 1.837624 6 C s
Vector 319 Occ=0.000000D+00 E= 5.108130D+00
MO Center= 9.4D-01, 3.6D-01, -8.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.909011 3 C s 138 3.812128 5 C s
139 3.803159 5 C px 225 3.258525 8 C s
196 -3.146939 7 C s 254 -2.661895 9 C s
131 -1.858340 5 C px 285 -1.678978 10 C py
51 -1.585695 2 C s 169 1.442808 6 C py
Vector 320 Occ=0.000000D+00 E= 5.207940D+00
MO Center= -1.5D+00, 1.7D-01, 9.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.258109 3 C pz 91 1.254117 3 C dxy
51 1.152333 2 C s 81 1.077484 3 C px
80 1.064654 3 C s 53 1.037709 2 C py
139 1.030927 5 C px 225 -1.021780 8 C s
255 1.011723 9 C px 104 1.005332 4 O pz
Vector 321 Occ=0.000000D+00 E= 5.219011D+00
MO Center= 8.8D-01, 1.5D+00, -7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.962494 8 C s 168 -2.663594 6 C px
254 -2.482961 9 C s 226 -2.010282 8 C px
140 -1.941186 5 C py 167 -1.706099 6 C s
189 1.464573 7 C px 80 1.393605 3 C s
322 -1.322083 13 H s 139 1.239344 5 C px
Vector 322 Occ=0.000000D+00 E= 5.246284D+00
MO Center= 1.9D+00, 2.8D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.753823 9 C dyy 149 1.735752 5 C dxy
350 1.674658 16 H s 132 1.438727 5 C py
217 -1.411432 8 C s 161 1.403590 6 C py
246 1.404168 9 C s 218 1.368972 8 C px
277 1.338946 10 C py 294 -1.305888 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.261108D+00
MO Center= -6.2D-01, 7.7D-01, 5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.088518 2 C s 283 -1.637354 10 C s
225 1.611307 8 C s 136 -1.440839 5 C py
80 -1.433537 3 C s 149 -1.436074 5 C dxy
91 -1.179305 3 C dxy 280 1.152818 10 C px
169 1.125070 6 C py 284 -1.120380 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321326D+00
MO Center= 1.8D+00, -8.0D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.316529 10 C dxy 265 3.266366 9 C dxy
296 2.826907 10 C dyy 340 2.701464 15 H s
350 -2.697951 16 H s 267 -2.593115 9 C dyy
246 -2.408371 9 C s 275 2.278964 10 C s
196 -2.165760 7 C s 235 2.029683 8 C dxx
Vector 325 Occ=0.000000D+00 E= 5.371547D+00
MO Center= 1.5D+00, 4.3D-01, -2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.815167 5 C dxy 276 -2.480131 10 C px
51 -2.384926 2 C s 247 -2.277118 9 C px
227 2.217392 8 C py 283 2.186564 10 C s
132 2.143255 5 C py 219 -2.072115 8 C py
236 1.883939 8 C dxy 280 -1.846277 10 C px
Vector 326 Occ=0.000000D+00 E= 5.547992D+00
MO Center= -1.2D+00, 1.1D+00, 3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -3.630809 5 C dxy 47 3.309991 2 C s
135 2.807968 5 C px 77 2.791600 3 C px
167 2.571613 6 C s 51 -2.093450 2 C s
196 -2.090038 7 C s 134 -1.994180 5 C s
296 -1.973612 10 C dyy 91 -1.864490 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.370391D+00
MO Center= -1.5D+00, 1.3D+00, 3.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.451367 3 C dxy 73 2.066625 3 C px
74 -1.951614 3 C py 103 -1.859787 4 O py
151 1.847309 5 C dyy 163 1.843568 6 C s
294 1.650376 10 C dxy 72 -1.533391 3 C s
93 -1.470891 3 C dyy 102 1.469753 4 O px
Vector 328 Occ=0.000000D+00 E= 6.955649D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.554707 2 C s 225 -1.367826 8 C s
115 1.283910 4 O dxz 196 1.232845 7 C s
284 1.207103 10 C px 167 -0.975579 6 C s
117 0.850087 4 O dyz 283 0.770412 10 C s
254 -0.704411 9 C s 121 -0.685497 4 O dxz
Vector 329 Occ=0.000000D+00 E= 7.018813D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.691991 2 C s 139 1.450392 5 C px
80 1.344918 3 C s 254 -1.292120 9 C s
138 1.264310 5 C s 91 -1.257805 3 C dxy
196 -1.224926 7 C s 47 -1.101366 2 C s
283 -1.057859 10 C s 169 1.032572 6 C py
Vector 330 Occ=0.000000D+00 E= 7.192423D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.379186 4 O dyz 115 -1.173264 4 O dxz
123 -1.022955 4 O dyz 134 -0.878450 5 C s
136 0.873445 5 C py 121 0.866048 4 O dxz
279 0.676887 10 C s 94 -0.646936 3 C dyz
151 0.566759 5 C dyy 280 -0.565907 10 C px
Vector 331 Occ=0.000000D+00 E= 7.402949D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.528551 5 C dxy 80 1.404718 3 C s
91 1.263616 3 C dxy 93 1.210211 3 C dyy
279 -1.161674 10 C s 138 1.153799 5 C s
105 -1.118129 4 O s 94 -1.107650 3 C dyz
106 -1.108698 4 O px 47 1.085095 2 C s
Vector 332 Occ=0.000000D+00 E= 7.458665D+00
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.242387 4 O s 134 -2.975059 5 C s
47 -2.763005 2 C s 78 -2.772674 3 C py
279 2.643893 10 C s 90 -2.477443 3 C dxx
51 -2.415565 2 C s 107 -2.381902 4 O py
93 -2.129865 3 C dyy 76 1.871951 3 C s
Vector 333 Occ=0.000000D+00 E= 8.750079D+00
MO Center= 1.8D+00, 2.8D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.607467 9 C s 275 3.313364 10 C s
217 2.925565 8 C s 130 2.849891 5 C s
159 2.483664 6 C s 279 2.470098 10 C s
188 2.343563 7 C s 250 2.259145 9 C s
80 -2.245467 3 C s 134 2.229058 5 C s
Vector 334 Occ=0.000000D+00 E= 8.873531D+00
MO Center= 8.3D-01, 3.6D-01, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.981466 2 C s 130 -3.408730 5 C s
159 -3.269138 6 C s 246 3.112371 9 C s
250 2.610280 9 C s 134 -2.525495 5 C s
225 2.417321 8 C s 43 2.336784 2 C s
76 -2.334966 3 C s 163 -2.161433 6 C s
Vector 335 Occ=0.000000D+00 E= 8.876372D+00
MO Center= 1.7D+00, 8.2D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.579442 7 C s 275 -3.369874 10 C s
221 2.674919 8 C s 217 2.393941 8 C s
163 2.294380 6 C s 192 2.161270 7 C s
130 -2.059892 5 C s 159 2.061430 6 C s
47 2.047219 2 C s 134 -2.031520 5 C s
Vector 336 Occ=0.000000D+00 E= 8.900796D+00
MO Center= -8.0D-01, -4.4D-01, 7.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.293150 2 C s 43 5.059874 2 C s
55 -2.817879 2 C dxx 58 -2.801144 2 C dyy
60 -2.811177 2 C dzz 66 -2.654284 2 C dzz
61 -2.633898 2 C dxx 64 -2.603600 2 C dyy
254 2.082811 9 C s 221 -1.985353 8 C s
Vector 337 Occ=0.000000D+00 E= 8.985161D+00
MO Center= -5.8D-01, 5.3D-01, 3.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.003109 3 C s 72 5.568426 3 C s
87 -2.830376 3 C dyy 89 -2.808810 3 C dzz
84 -2.791033 3 C dxx 93 -2.612521 3 C dyy
90 -2.366476 3 C dxx 95 -2.367028 3 C dzz
51 -2.248700 2 C s 275 -1.692062 10 C s
Vector 338 Occ=0.000000D+00 E= 9.095100D+00
MO Center= 1.6D+00, 5.0D-01, -2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.880962 7 C s 279 -6.486305 10 C s
192 -4.598988 7 C s 225 -4.308517 8 C s
134 3.890284 5 C s 188 -3.406724 7 C s
250 3.286314 9 C s 254 -3.168776 9 C s
275 -3.024762 10 C s 76 -2.979702 3 C s
Vector 339 Occ=0.000000D+00 E= 9.120640D+00
MO Center= 1.8D+00, 5.8D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.961952 8 C s 250 5.370620 9 C s
221 -5.197613 8 C s 254 -5.083444 9 C s
163 4.902022 6 C s 134 -4.546245 5 C s
283 -3.642557 10 C s 167 -3.441915 6 C s
168 -3.196109 6 C px 139 3.068629 5 C px
Vector 340 Occ=0.000000D+00 E= 9.219229D+00
MO Center= 1.8D+00, 8.3D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.914478 7 C s 163 6.453402 6 C s
221 5.984099 8 C s 134 -5.779536 5 C s
250 -5.710036 9 C s 279 5.546614 10 C s
196 3.530299 7 C s 225 -3.357466 8 C s
188 -2.869719 7 C s 51 2.440767 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446129D+01
MO Center= -2.4D+00, -1.9D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.483322 1 Cl s 5 4.839544 1 Cl s
3 -3.142838 1 Cl s 26 -2.644757 1 Cl dxx
29 -2.645429 1 Cl dyy 31 -2.644306 1 Cl dzz
51 -2.489863 2 C s 32 -2.135737 1 Cl dxx
35 -2.131770 1 Cl dyy 37 -2.133563 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793306D+01
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.587957 4 O s 105 7.269641 4 O s
113 -3.320298 4 O dxx 116 -3.321277 4 O dyy
118 -3.316684 4 O dzz 80 2.822723 3 C s
124 -2.825751 4 O dzz 119 -2.786801 4 O dxx
122 -2.768401 4 O dyy 51 2.304699 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609684D+01
MO Center= -2.4D+00, -1.8D+00, -1.2D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.611416 1 Cl py 8 2.590040 1 Cl py
12 -2.105312 1 Cl pz 9 -2.088218 1 Cl pz
14 -1.859840 1 Cl py 15 1.501561 1 Cl pz
80 1.454549 3 C s 196 1.426825 7 C s
254 -1.399470 9 C s 284 1.325406 10 C px
Vector 344 Occ=0.000000D+00 E= 2.622003D+01
MO Center= -2.4D+00, -1.8D+00, -1.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.815864 1 Cl px 7 2.795819 1 Cl px
13 -2.022550 1 Cl px 12 -1.918100 1 Cl pz
9 -1.904783 1 Cl pz 15 1.382066 1 Cl pz
196 -1.387182 7 C s 284 -1.219610 10 C px
16 1.129611 1 Cl px 255 -1.121577 9 C px
Vector 345 Occ=0.000000D+00 E= 2.731577D+01
MO Center= -2.3D+00, -1.8D+00, -9.9D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.999070 2 C s 8 -2.248940 1 Cl py
11 -2.242120 1 Cl py 9 -2.035897 1 Cl pz
12 -2.029425 1 Cl pz 7 -1.899266 1 Cl px
10 -1.893885 1 Cl px 14 1.759667 1 Cl py
15 1.596619 1 Cl pz 13 1.480983 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.459112D+01
MO Center= 1.7D+00, 6.6D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.469323 7 C s 254 3.251235 9 C s
279 3.242602 10 C s 196 -2.969600 7 C s
80 -2.914222 3 C s 47 2.852738 2 C s
246 2.831007 9 C s 192 2.756768 7 C s
184 -2.336103 7 C s 159 2.239544 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526024D+01
MO Center= -1.1D+00, -5.5D-01, 8.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.964851 2 C s 43 4.661647 2 C s
39 -4.183887 2 C s 61 -3.024223 2 C dxx
64 -3.014730 2 C dyy 66 -2.988760 2 C dzz
58 -2.570146 2 C dyy 60 -2.578075 2 C dzz
55 -2.556292 2 C dxx 225 2.479112 8 C s
Vector 348 Occ=0.000000D+00 E= 3.569565D+01
MO Center= 1.5D+00, 7.1D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.049452 3 C s 221 -5.041912 8 C s
225 3.682099 8 C s 217 -3.395658 8 C s
163 3.146136 6 C s 47 -2.976872 2 C s
213 2.600949 8 C s 192 2.524510 7 C s
159 2.483668 6 C s 246 -2.335157 9 C s
Vector 349 Occ=0.000000D+00 E= 3.583490D+01
MO Center= 1.9D+00, 6.8D-01, -3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.364047 7 C s 250 6.328060 9 C s
254 -4.820395 9 C s 192 -4.746094 7 C s
188 -3.957396 7 C s 140 -3.622615 5 C py
168 -3.337916 6 C px 279 -3.277710 10 C s
76 3.011645 3 C s 184 2.783560 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593754D+01
MO Center= 1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.461943 7 C s 225 -5.907020 8 C s
279 -5.727861 10 C s 76 -4.247969 3 C s
221 4.097645 8 C s 163 3.820347 6 C s
275 -3.385170 10 C s 159 3.362749 6 C s
283 3.205230 10 C s 138 -3.185368 5 C s
Vector 351 Occ=0.000000D+00 E= 3.615532D+01
MO Center= 7.8D-01, 6.9D-01, -3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.394826 8 C s 221 -5.275234 8 C s
163 4.313023 6 C s 250 4.268309 9 C s
254 -4.162714 9 C s 76 -4.136641 3 C s
283 -4.069388 10 C s 72 -3.638095 3 C s
80 3.331531 3 C s 134 -3.335054 5 C s
Vector 352 Occ=0.000000D+00 E= 3.625732D+01
MO Center= 6.9D-01, 2.2D-01, -3.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.647642 5 C s 225 -4.595714 8 C s
76 -4.100583 3 C s 130 4.026598 5 C s
275 3.557559 10 C s 126 -3.164847 5 C s
151 -2.802379 5 C dyy 168 2.407084 6 C px
250 -2.410498 9 C s 254 2.384892 9 C s
Vector 353 Occ=0.000000D+00 E= 3.649912D+01
MO Center= 1.4D+00, 6.0D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.246731 6 C s 134 -5.602452 5 C s
192 -5.427787 7 C s 279 5.240072 10 C s
221 5.078183 8 C s 250 -5.060802 9 C s
76 3.940906 3 C s 196 3.285825 7 C s
275 3.154233 10 C s 225 -3.029420 8 C s
Vector 354 Occ=0.000000D+00 E= 6.749112D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.341024 4 O s 101 5.186692 4 O s
97 -4.358060 4 O s 80 3.216417 3 C s
96 2.716989 4 O s 254 -2.598874 9 C s
124 -2.579464 4 O dzz 51 2.559644 2 C s
119 -2.557647 4 O dxx 122 -2.548479 4 O dyy
Vector 355 Occ=0.000000D+00 E= 2.212340D+02
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979161 1 Cl s 3 -1.766835 1 Cl s
1 -1.555307 1 Cl s 6 1.232260 1 Cl s
5 1.081358 1 Cl s 4 0.775232 1 Cl s
26 -0.625357 1 Cl dxx 29 -0.625465 1 Cl dyy
31 -0.625222 1 Cl dzz 51 -0.582296 2 C s
center of mass
--------------
x = -0.09809580 y = -0.01614441 z = -0.01085974
moments of inertia (a.u.)
------------------
1130.902145886188 -707.796051402956 331.691247695813
-707.796051402956 2307.581605314102 12.345651334653
331.691247695813 12.345651334653 3171.438066461378
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.992593 -0.698306 -0.698306 -0.595981
1 0 1 0 -2.919124 -0.931310 -0.931310 -1.056504
1 0 0 1 0.954397 0.026175 0.026175 0.902048
2 2 0 0 -77.364155 -607.040250 -607.040250 1136.716344
2 1 1 0 -13.174268 -180.269507 -180.269507 347.364746
2 1 0 1 1.905326 94.414656 94.414656 -186.923985
2 0 2 0 -70.337463 -294.237581 -294.237581 518.137700
2 0 1 1 1.603701 5.721574 5.721574 -9.839447
2 0 0 2 -52.395746 -65.941307 -65.941307 79.486868
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.448509 -3.493727 -0.237695 0.001064 0.000977 0.001733
2 C -2.978943 -1.384312 2.050264 -0.002576 -0.003134 -0.004802
3 C -1.879608 1.020915 0.823134 0.000484 -0.001345 0.003148
4 O -3.289168 2.853225 0.658330 -0.000840 0.003188 -0.001803
5 C 0.791774 1.018522 0.080400 0.001057 -0.000338 0.001261
6 C 2.101179 3.338440 -0.157044 -0.000293 -0.001771 0.000452
7 C 4.669386 3.594760 -0.827923 0.001645 0.003745 -0.000463
8 C 5.836238 1.224619 -1.239586 -0.001405 -0.001109 0.000598
9 C 4.640866 -1.130087 -0.991088 0.001133 -0.000382 -0.000809
10 C 2.109501 -1.253323 -0.335052 -0.001313 -0.000050 -0.001696
11 H -1.569923 -2.493654 3.043905 0.000076 0.000471 0.001769
12 H -4.467078 -0.820017 3.338527 0.001588 -0.000206 0.000681
13 H 0.983819 5.012242 0.262685 -0.000714 0.000420 -0.000725
14 H 7.815421 1.173497 -1.823276 0.000457 -0.000229 0.000485
15 H 5.665801 -2.873110 -1.355922 -0.000716 -0.000323 -0.000101
16 H 1.171626 -3.065112 -0.208318 0.000353 0.000085 0.000271
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 68.14 |
----------------------------------------
| WALL | 0.04 | 68.21 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -844.00518755 -9.9D-04 0.00316 0.00068 0.02660 0.07904 1712.0
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 1.82117 -0.00221
2 Stretch 2 3 1.54276 0.00124
3 Stretch 2 11 1.08492 0.00065
4 Stretch 2 12 1.08353 -0.00078
5 Stretch 3 4 1.22643 0.00316
6 Stretch 3 5 1.46726 0.00039
7 Stretch 5 6 1.41528 0.00031
8 Stretch 5 10 1.40708 -0.00027
9 Stretch 6 7 1.41117 0.00120
10 Stretch 6 13 1.08788 0.00058
11 Stretch 7 8 1.41485 0.00155
12 Stretch 8 9 1.40360 0.00045
13 Stretch 8 14 1.09227 0.00031
14 Stretch 9 10 1.38533 0.00010
15 Stretch 9 15 1.08729 -0.00006
16 Stretch 10 16 1.08168 -0.00022
17 Bend 1 2 3 112.75951 0.00083
18 Bend 1 2 11 106.50041 0.00001
19 Bend 1 2 12 106.07238 0.00018
20 Bend 2 3 4 116.92643 0.00132
21 Bend 2 3 5 118.38138 -0.00043
22 Bend 3 2 11 113.03243 -0.00024
23 Bend 3 2 12 108.15033 -0.00015
24 Bend 3 5 6 119.65193 -0.00028
25 Bend 3 5 10 121.33573 -0.00022
26 Bend 4 3 5 124.58296 -0.00087
27 Bend 5 6 7 125.25452 0.00043
28 Bend 5 6 13 114.96208 -0.00032
29 Bend 5 10 9 118.56306 0.00019
30 Bend 5 10 16 121.34809 0.00001
31 Bend 6 5 10 118.98793 0.00050
32 Bend 6 7 8 111.95177 -0.00162
33 Bend 7 6 13 119.77153 -0.00011
34 Bend 7 8 9 125.16019 0.00046
35 Bend 7 8 14 118.94462 -0.00012
36 Bend 8 9 10 120.06917 0.00003
37 Bend 8 9 15 120.77428 0.00039
38 Bend 9 8 14 115.88968 -0.00034
39 Bend 9 10 16 120.06101 -0.00020
40 Bend 10 9 15 119.13724 -0.00042
41 Bend 11 2 12 110.10106 -0.00064
42 Torsion 1 2 3 4 90.16827 0.00004
43 Torsion 1 2 3 5 -93.45561 0.00023
44 Torsion 2 3 5 6 -156.74097 0.00000
45 Torsion 2 3 5 10 21.44357 0.00028
46 Torsion 3 5 6 7 179.26431 -0.00009
47 Torsion 3 5 6 13 0.52697 -0.00021
48 Torsion 3 5 10 9 -178.91848 0.00001
49 Torsion 3 5 10 16 2.99995 -0.00016
50 Torsion 4 3 2 11 -148.96489 0.00050
51 Torsion 4 3 2 12 -26.79894 -0.00057
52 Torsion 4 3 5 6 19.33414 0.00030
53 Torsion 4 3 5 10 -162.48133 0.00058
54 Torsion 5 3 2 11 27.41122 0.00070
55 Torsion 5 3 2 12 149.57718 -0.00037
56 Torsion 5 6 7 8 -0.26674 0.00010
57 Torsion 5 10 9 8 -0.27517 0.00002
58 Torsion 5 10 9 15 -178.68901 -0.00011
59 Torsion 6 5 10 9 -0.72216 0.00027
60 Torsion 6 5 10 16 -178.80373 0.00010
61 Torsion 6 7 8 9 -0.82409 0.00022
62 Torsion 6 7 8 14 178.28456 0.00019
63 Torsion 7 6 5 10 1.03703 -0.00035
64 Torsion 7 8 9 10 1.12793 -0.00028
65 Torsion 7 8 9 15 179.51543 -0.00016
66 Torsion 8 7 6 13 178.41448 0.00022
67 Torsion 8 9 10 16 177.83184 0.00019
68 Torsion 10 5 6 13 -177.70031 -0.00047
69 Torsion 10 9 8 14 -178.00504 -0.00026
70 Torsion 14 8 9 15 0.38246 -0.00014
71 Torsion 15 9 10 16 -0.58201 0.00006
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11595E-06
Largest S eigenvalue : 4.75364E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 2.71D-06 4.75D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 1715.9
Time prior to 1st pass: 1716.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0052035438 -1.37D+03 5.60D-04 8.54D-04 1742.3
d= 0,ls=0.0,diis 2 -844.0053606338 -1.57D-04 1.19D-04 3.14D-05 1768.7
d= 0,ls=0.0,diis 3 -844.0053600504 5.83D-07 6.66D-05 4.82D-05 1795.3
d= 0,ls=0.0,diis 4 -844.0053659139 -5.86D-06 2.51D-05 3.84D-06 1821.6
d= 0,ls=0.0,diis 5 -844.0053663505 -4.37D-07 6.19D-06 8.99D-07 1847.9
Total DFT energy = -844.005366350539
One electron energy = -2220.165987817298
Coulomb energy = 928.032644198058
Exchange-Corr. energy = -82.673727754116
Nuclear repulsion energy = 530.801705022817
Numeric. integr. density = 79.999957624973
Total iterative time = 132.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014435D+02
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898961D+01
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552672 4 O s 97 0.463360 4 O s
105 0.040901 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013952D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565237 3 C s 68 0.452971 3 C s
76 0.065436 3 C s 72 0.031443 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012678D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565207 2 C s 39 0.453223 2 C s
47 0.073198 2 C s 43 0.027237 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003767D+01
MO Center= 5.2D-01, 3.7D-01, 1.3D-02, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.524593 5 C s 126 0.420101 5 C s
270 0.210104 10 C s 271 0.168293 10 C s
134 0.050853 5 C s 130 0.033349 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003691D+01
MO Center= 1.0D+00, -5.0D-01, -1.4D-01, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.524200 10 C s 271 0.419918 10 C s
125 -0.210289 5 C s 126 -0.168447 5 C s
279 0.044610 10 C s 196 -0.041241 7 C s
275 0.034361 10 C s 225 0.029516 8 C s
Vector 7 Occ=2.000000D+00 E=-1.002930D+01
MO Center= 2.5D+00, -6.0D-01, -5.2D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564597 9 C s 242 0.452416 9 C s
250 0.059173 9 C s 225 0.035401 8 C s
246 0.033992 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001629D+01
MO Center= 3.1D+00, 6.5D-01, -6.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565059 8 C s 213 0.452829 8 C s
221 0.066205 8 C s 225 -0.055294 8 C s
217 0.031441 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001311D+01
MO Center= 1.1D+00, 1.8D+00, -8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565156 6 C s 155 0.452842 6 C s
163 0.057004 6 C s 159 0.034214 6 C s
167 -0.027398 6 C s 254 -0.026709 9 C s
168 -0.025130 6 C px
Vector 10 Occ=2.000000D+00 E=-9.961523D+00
MO Center= 2.5D+00, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565177 7 C s 184 0.453284 7 C s
196 -0.058703 7 C s 192 0.044030 7 C s
188 0.037677 7 C s 254 0.034451 9 C s
225 0.028152 8 C s
Vector 11 Occ=2.000000D+00 E=-9.357442D+00
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612192 1 Cl s 3 0.500761 1 Cl s
2 -0.327283 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.121809D+00
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.811162 1 Cl pz 8 0.755895 1 Cl py
7 0.540469 1 Cl px 12 0.219346 1 Cl pz
11 0.204403 1 Cl py 10 0.146151 1 Cl px
15 0.034860 1 Cl pz 14 0.032469 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.112256D+00
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.922923 1 Cl pz 8 -0.741256 1 Cl py
7 -0.348487 1 Cl px 12 0.249484 1 Cl pz
11 -0.200378 1 Cl py 10 -0.094205 1 Cl px
15 0.038980 1 Cl pz 14 -0.031292 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.112116D+00
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.053057 1 Cl px 8 -0.633565 1 Cl py
10 0.284663 1 Cl px 11 -0.171264 1 Cl py
9 -0.111236 1 Cl pz 13 0.044449 1 Cl px
12 -0.030070 1 Cl pz 14 -0.026749 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.163638D-01
MO Center= -1.5D+00, 1.2D+00, 3.9D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473974 4 O s 105 0.325305 4 O s
72 0.218393 3 C s 97 -0.162565 4 O s
96 -0.105522 4 O s 76 0.097720 3 C s
68 -0.097053 3 C s 103 -0.089362 4 O py
74 0.074555 3 C py 102 0.067300 4 O px
Vector 16 Occ=2.000000D+00 E=-7.494685D-01
MO Center= -2.1D+00, -1.4D+00, 2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.586802 1 Cl s 4 -0.328484 1 Cl s
43 0.250323 2 C s 6 0.222921 1 Cl s
3 -0.182215 1 Cl s 2 0.089227 1 Cl s
39 -0.087990 2 C s 101 -0.082055 4 O s
22 0.080884 1 Cl s 105 -0.069173 4 O s
Vector 17 Occ=2.000000D+00 E=-6.996557D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.256216 10 C s 130 0.254021 5 C s
246 0.209467 9 C s 159 0.175026 6 C s
217 0.164827 8 C s 5 -0.109929 1 Cl s
188 0.109308 7 C s 134 0.099328 5 C s
126 -0.095758 5 C s 271 -0.094432 10 C s
Vector 18 Occ=2.000000D+00 E=-6.192870D-01
MO Center= 2.6D-01, -1.1D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257957 1 Cl s 246 0.208004 9 C s
43 -0.205242 2 C s 72 -0.202318 3 C s
217 0.196789 8 C s 130 -0.181510 5 C s
4 -0.144371 1 Cl s 101 0.137985 4 O s
6 0.122485 1 Cl s 105 0.118677 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865558D-01
MO Center= 3.0D-01, 1.0D-01, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.247681 6 C s 43 -0.244698 2 C s
5 0.230461 1 Cl s 246 -0.203606 9 C s
130 0.174956 5 C s 4 -0.128164 1 Cl s
6 0.111129 1 Cl s 163 0.101342 6 C s
275 -0.099091 10 C s 51 0.098371 2 C s
Vector 20 Occ=2.000000D+00 E=-5.708080D-01
MO Center= 1.1D+00, 2.5D-01, -7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.252880 10 C s 188 0.231583 7 C s
217 0.210023 8 C s 43 0.200602 2 C s
159 0.163270 6 C s 5 -0.157807 1 Cl s
279 -0.110966 10 C s 271 0.093773 10 C s
130 -0.090655 5 C s 4 0.087655 1 Cl s
Vector 21 Occ=2.000000D+00 E=-4.816505D-01
MO Center= 6.5D-01, 3.4D-01, 5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.246229 3 C s 217 0.210045 8 C s
159 -0.175079 6 C s 275 -0.150746 10 C s
43 -0.129874 2 C s 131 -0.127010 5 C px
101 -0.116553 4 O s 105 -0.109715 4 O s
73 0.096413 3 C px 76 0.095064 3 C s
Vector 22 Occ=2.000000D+00 E=-4.398707D-01
MO Center= 1.6D+00, 3.5D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.233338 9 C s 188 -0.196907 7 C s
159 0.163647 6 C s 275 -0.161030 10 C s
132 0.138952 5 C py 219 -0.119100 8 C py
340 0.115320 15 H s 250 0.108090 9 C s
217 -0.104186 8 C s 128 0.097826 5 C py
Vector 23 Occ=2.000000D+00 E=-4.016948D-01
MO Center= -1.9D-02, 2.2D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.217412 3 C s 130 -0.173070 5 C s
51 -0.172142 2 C s 105 -0.146445 4 O s
188 0.146315 7 C s 101 -0.142158 4 O s
45 0.134417 2 C py 76 0.122394 3 C s
217 -0.114343 8 C s 103 -0.105643 4 O py
Vector 24 Occ=2.000000D+00 E=-3.796409D-01
MO Center= -1.2D-01, -2.9D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139653 10 C py 196 -0.132863 7 C s
45 0.131726 2 C py 300 -0.127000 11 H s
51 -0.126264 2 C s 350 -0.125754 16 H s
44 -0.123011 2 C px 167 0.120173 6 C s
131 0.104956 5 C px 254 0.103917 9 C s
Vector 25 Occ=2.000000D+00 E=-3.391170D-01
MO Center= 2.8D-02, -3.3D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183946 2 C px 310 -0.146672 12 H s
40 0.129333 2 C px 48 0.121959 2 C px
350 -0.116479 16 H s 309 -0.114363 12 H s
16 0.111318 1 Cl px 330 -0.110495 14 H s
218 -0.104809 8 C px 277 0.102055 10 C py
Vector 26 Occ=2.000000D+00 E=-3.324272D-01
MO Center= -1.0D+00, -3.2D-01, 2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.214987 1 Cl py 46 -0.184327 2 C pz
51 -0.152954 2 C s 8 -0.139852 1 Cl py
6 -0.138692 1 Cl s 50 -0.136695 2 C pz
102 -0.127651 4 O px 16 0.125548 1 Cl px
42 -0.121822 2 C pz 196 -0.122232 7 C s
Vector 27 Occ=2.000000D+00 E=-3.253713D-01
MO Center= -1.0D+00, 4.8D-02, 2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.196379 1 Cl pz 102 0.147743 4 O px
17 0.139445 1 Cl py 45 -0.133665 2 C py
75 -0.131648 3 C pz 9 -0.126866 1 Cl pz
74 0.126200 3 C py 105 -0.122372 4 O s
6 -0.120467 1 Cl s 106 0.110967 4 O px
Vector 28 Occ=2.000000D+00 E=-3.019324D-01
MO Center= -6.8D-02, 5.7D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.191698 4 O py 105 0.177263 4 O s
73 0.172906 3 C px 188 0.143621 7 C s
99 0.135989 4 O py 107 0.130558 4 O py
69 0.120198 3 C px 101 0.118329 4 O s
131 -0.116545 5 C px 102 -0.094542 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783326D-01
MO Center= 9.4D-01, 2.6D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.174066 9 C px 276 -0.168065 10 C px
225 -0.151981 8 C s 103 -0.135531 4 O py
243 0.123847 9 C px 160 0.122859 6 C px
132 -0.122097 5 C py 272 -0.118216 10 C px
340 0.108522 15 H s 189 -0.103567 7 C px
Vector 30 Occ=2.000000D+00 E=-2.728095D-01
MO Center= 1.6D+00, 5.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.203977 9 C py 161 0.191209 6 C py
219 -0.145868 8 C py 244 0.142009 9 C py
157 0.132954 6 C py 340 -0.128494 15 H s
252 0.120084 9 C py 320 0.109828 13 H s
132 -0.107543 5 C py 130 -0.103946 5 C s
Vector 31 Occ=2.000000D+00 E=-2.561417D-01
MO Center= -9.8D-01, 3.9D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.260391 2 C s 104 -0.234969 4 O pz
108 -0.199279 4 O pz 18 -0.193147 1 Cl pz
75 -0.163398 3 C pz 100 -0.160520 4 O pz
225 -0.137104 8 C s 9 0.123100 1 Cl pz
21 -0.112737 1 Cl pz 71 -0.110335 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.341636D-01
MO Center= 1.5D+00, 6.6D-02, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.177669 10 C py 218 0.147359 8 C px
132 -0.142548 5 C py 350 -0.142129 16 H s
161 0.137732 6 C py 330 0.126776 14 H s
273 0.124728 10 C py 349 -0.122666 16 H s
281 0.118806 10 C py 214 0.104621 8 C px
Vector 33 Occ=2.000000D+00 E=-2.096172D-01
MO Center= 1.7D-01, -2.9D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.243799 1 Cl px 19 0.168368 1 Cl px
17 -0.166246 1 Cl py 7 -0.152490 1 Cl px
278 -0.149887 10 C pz 196 0.138342 7 C s
249 -0.135048 9 C pz 133 -0.117918 5 C pz
13 0.115746 1 Cl px 104 0.115962 4 O pz
Vector 34 Occ=2.000000D+00 E=-2.088685D-01
MO Center= -2.1D+00, -1.3D+00, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.373002 1 Cl pz 80 0.354334 3 C s
17 -0.331977 1 Cl py 51 -0.294938 2 C s
254 -0.272833 9 C s 21 0.257554 1 Cl pz
9 -0.232223 1 Cl pz 82 -0.229055 3 C py
20 -0.224536 1 Cl py 284 0.207475 10 C px
Vector 35 Occ=2.000000D+00 E=-1.990429D-01
MO Center= -1.2D+00, -1.1D+00, -2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.390694 1 Cl px 284 0.368352 10 C px
80 0.307340 3 C s 255 0.289583 9 C px
254 -0.283601 9 C s 19 0.277459 1 Cl px
196 0.262916 7 C s 225 -0.261804 8 C s
167 -0.254429 6 C s 7 -0.243941 1 Cl px
Vector 36 Occ=2.000000D+00 E=-1.774135D-01
MO Center= 2.0D+00, 1.1D+00, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.180843 6 C px 189 -0.169669 7 C px
218 0.158426 8 C px 320 -0.131431 13 H s
156 0.126216 6 C px 185 -0.124679 7 C px
330 0.121762 14 H s 219 -0.117683 8 C py
225 -0.111243 8 C s 214 0.109903 8 C px
Vector 37 Occ=2.000000D+00 E=-1.339808D-01
MO Center= -1.4D+00, 9.0D-01, 3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.267387 4 O px 106 0.258116 4 O px
103 0.203579 4 O py 107 0.194704 4 O py
98 0.185592 4 O px 104 -0.149171 4 O pz
99 0.142922 4 O py 108 -0.142153 4 O pz
77 -0.139960 3 C px 196 0.136350 7 C s
Vector 38 Occ=2.000000D+00 E=-1.051054D-01
MO Center= 1.4D+00, 5.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.208485 5 C pz 249 -0.189880 9 C pz
220 -0.178754 8 C pz 137 0.177741 5 C pz
253 -0.171663 9 C pz 162 0.146341 6 C pz
224 -0.144658 8 C pz 104 -0.139146 4 O pz
129 0.136788 5 C pz 108 -0.132192 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.693796D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.204557 10 C pz 191 0.199914 7 C pz
282 -0.191559 10 C pz 284 -0.184934 10 C px
162 0.177959 6 C pz 80 -0.172789 3 C s
166 0.156883 6 C pz 195 0.156598 7 C pz
274 -0.136421 10 C pz 255 -0.134996 9 C px
Vector 40 Occ=2.000000D+00 E=-6.775842D-03
MO Center= 2.5D+00, 2.0D+00, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.684667 9 C s 80 -0.313900 3 C s
192 0.281530 7 C s 190 0.266348 7 C py
139 -0.258557 5 C px 225 -0.249862 8 C s
283 0.247215 10 C s 194 0.244678 7 C py
188 0.235848 7 C s 140 0.215902 5 C py
Vector 41 Occ=0.000000D+00 E= 5.548104D-02
MO Center= -8.0D-01, 3.9D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.049825 7 C s 22 -0.943656 1 Cl s
139 -0.604990 5 C px 53 -0.521894 2 C py
352 0.389769 16 H s 284 0.357892 10 C px
225 -0.355110 8 C s 285 0.344826 10 C py
54 -0.334770 2 C pz 82 -0.330611 3 C py
Vector 42 Occ=0.000000D+00 E= 8.568053D-02
MO Center= -1.2D+00, -1.5D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.669236 2 C s 225 3.772812 8 C s
312 -2.564877 12 H s 196 -2.435702 7 C s
139 2.284350 5 C px 284 -2.289474 10 C px
302 -2.018916 11 H s 342 -1.929729 15 H s
254 1.839518 9 C s 256 -1.803008 9 C py
Vector 43 Occ=0.000000D+00 E= 9.772797D-02
MO Center= 1.8D+00, -2.1D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.223780 5 C px 225 4.924186 8 C s
342 -4.732497 15 H s 80 4.114582 3 C s
255 3.821447 9 C px 138 3.491028 5 C s
167 -3.116674 6 C s 254 -3.038249 9 C s
256 -2.625725 9 C py 140 -2.525895 5 C py
Vector 44 Occ=0.000000D+00 E= 1.066339D-01
MO Center= -1.2D+00, -1.5D+00, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.824446 7 C s 22 -3.426271 1 Cl s
51 3.340921 2 C s 352 3.042383 16 H s
284 2.841174 10 C px 312 2.051894 12 H s
254 -1.995755 9 C s 342 -1.838886 15 H s
285 1.765776 10 C py 54 -1.750866 2 C pz
Vector 45 Occ=0.000000D+00 E= 1.161466D-01
MO Center= 9.6D-01, -9.8D-01, 7.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.998372 7 C s 312 -4.005424 12 H s
332 -3.717565 14 H s 352 3.434126 16 H s
302 3.409237 11 H s 285 2.906559 10 C py
226 2.775289 8 C px 254 -2.441075 9 C s
52 -2.377798 2 C px 256 -1.835749 9 C py
Vector 46 Occ=0.000000D+00 E= 1.292494D-01
MO Center= 2.5D+00, -7.3D-01, -1.6D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.520192 3 C s 226 -7.811223 8 C px
225 7.751294 8 C s 332 7.352893 14 H s
138 7.198128 5 C s 51 -6.486307 2 C s
342 -5.486161 15 H s 254 -5.407388 9 C s
196 -4.887850 7 C s 255 4.808567 9 C px
Vector 47 Occ=0.000000D+00 E= 1.327855D-01
MO Center= -2.8D-02, 2.7D+00, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.906883 9 C s 80 -12.430472 3 C s
139 -10.382272 5 C px 322 7.741346 13 H s
196 -7.641515 7 C s 284 -7.650118 10 C px
168 6.418700 6 C px 169 -5.759349 6 C py
140 5.724458 5 C py 81 -5.254123 3 C px
Vector 48 Occ=0.000000D+00 E= 1.424730D-01
MO Center= 1.5D+00, 3.3D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.107143 9 C s 80 -3.338363 3 C s
168 2.925863 6 C px 322 2.679809 13 H s
196 -2.613012 7 C s 352 -2.375828 16 H s
140 2.339238 5 C py 255 -2.075539 9 C px
225 -2.047195 8 C s 226 2.026480 8 C px
Vector 49 Occ=0.000000D+00 E= 1.452886D-01
MO Center= 8.2D-01, -8.3D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.701358 16 H s 225 7.253337 8 C s
256 -5.673645 9 C py 342 -5.399878 15 H s
283 -5.175174 10 C s 285 4.862283 10 C py
302 -4.817660 11 H s 168 -3.680556 6 C px
226 -3.574054 8 C px 332 3.564769 14 H s
Vector 50 Occ=0.000000D+00 E= 1.609858D-01
MO Center= -8.4D-01, -1.4D+00, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.957511 8 C s 283 -7.087846 10 C s
256 -5.544312 9 C py 352 5.316508 16 H s
254 -4.467481 9 C s 342 -4.284684 15 H s
285 3.012441 10 C py 22 2.876243 1 Cl s
51 -2.827860 2 C s 167 -2.183721 6 C s
Vector 51 Occ=0.000000D+00 E= 1.635542D-01
MO Center= -9.8D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.073435 2 C s 80 -8.906756 3 C s
82 6.493882 3 C py 283 -5.608863 10 C s
256 -5.340780 9 C py 196 5.017569 7 C s
138 -4.917735 5 C s 285 4.659121 10 C py
53 4.084522 2 C py 322 -4.031793 13 H s
Vector 52 Occ=0.000000D+00 E= 1.671851D-01
MO Center= -2.0D-01, -7.2D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.226509 8 C s 283 -8.165773 10 C s
139 7.742873 5 C px 254 -7.545466 9 C s
51 6.150120 2 C s 138 5.579766 5 C s
196 -5.372279 7 C s 54 -4.551837 2 C pz
80 4.481385 3 C s 167 -4.431645 6 C s
Vector 53 Occ=0.000000D+00 E= 1.772673D-01
MO Center= -1.7D+00, -4.2D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.734891 7 C s 51 -7.064792 2 C s
284 7.087126 10 C px 225 -6.654159 8 C s
168 -4.988303 6 C px 82 -4.333835 3 C py
283 4.301124 10 C s 138 -4.035379 5 C s
139 -3.829671 5 C px 254 -3.456240 9 C s
Vector 54 Occ=0.000000D+00 E= 1.848926D-01
MO Center= 2.9D-02, 2.6D-01, 3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.335194 7 C s 254 -18.158758 9 C s
80 11.993556 3 C s 284 10.977913 10 C px
140 -10.529476 5 C py 168 -9.729004 6 C px
225 -9.134869 8 C s 255 7.572324 9 C px
283 6.674464 10 C s 139 6.343429 5 C px
Vector 55 Occ=0.000000D+00 E= 1.893168D-01
MO Center= -2.2D-01, -3.1D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.240594 9 C s 80 -4.567770 3 C s
312 -3.206496 12 H s 139 -3.173600 5 C px
283 3.128545 10 C s 138 -2.848368 5 C s
284 -2.573134 10 C px 196 2.341534 7 C s
81 -2.323201 3 C px 22 1.982353 1 Cl s
Vector 56 Occ=0.000000D+00 E= 1.965112D-01
MO Center= 8.9D-02, -5.3D-01, -6.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 18.621289 5 C px 80 17.333138 3 C s
138 15.143643 5 C s 196 -14.848564 7 C s
225 14.579227 8 C s 254 -14.631718 9 C s
51 10.821535 2 C s 167 -8.715974 6 C s
283 -7.818448 10 C s 285 -7.282509 10 C py
Vector 57 Occ=0.000000D+00 E= 2.039466D-01
MO Center= 1.6D+00, 1.8D-01, 5.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 19.434625 7 C s 225 -16.740526 8 C s
284 11.886718 10 C px 283 10.192240 10 C s
254 -7.492209 9 C s 140 -7.337149 5 C py
255 6.681182 9 C px 138 -6.103827 5 C s
80 6.051159 3 C s 168 -5.325362 6 C px
Vector 58 Occ=0.000000D+00 E= 2.087890D-01
MO Center= 1.9D+00, -1.2D+00, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.432680 2 C s 139 11.763837 5 C px
167 -10.248051 6 C s 255 10.228910 9 C px
140 -6.749670 5 C py 342 -6.542609 15 H s
254 -6.483726 9 C s 81 6.225868 3 C px
227 6.099884 8 C py 80 5.966669 3 C s
Vector 59 Occ=0.000000D+00 E= 2.132179D-01
MO Center= 3.0D-01, 6.9D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.967645 2 C s 139 12.949185 5 C px
167 -11.442515 6 C s 81 10.493873 3 C px
284 7.634938 10 C px 254 -7.563305 9 C s
83 -7.018114 3 C pz 255 7.003186 9 C px
54 -5.985815 2 C pz 82 5.702525 3 C py
Vector 60 Occ=0.000000D+00 E= 2.173437D-01
MO Center= 4.7D-01, -6.2D-01, 1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.293922 8 C s 51 -19.379022 2 C s
138 15.350336 5 C s 80 11.937659 3 C s
283 -8.930170 10 C s 256 -8.542428 9 C py
196 -8.040336 7 C s 81 -7.214374 3 C px
254 -7.024304 9 C s 226 -6.579094 8 C px
Vector 61 Occ=0.000000D+00 E= 2.194919D-01
MO Center= -9.8D-01, -4.1D-01, 4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -16.556394 9 C s 196 15.910291 7 C s
284 7.226306 10 C px 352 6.314048 16 H s
140 -6.278559 5 C py 283 -6.047835 10 C s
312 5.348461 12 H s 256 -5.066544 9 C py
52 4.915010 2 C px 227 -4.401703 8 C py
Vector 62 Occ=0.000000D+00 E= 2.252202D-01
MO Center= -3.7D-01, 7.8D-02, 8.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 11.091904 10 C s 284 9.617965 10 C px
256 8.976604 9 C py 225 -8.672064 8 C s
227 8.632703 8 C py 255 7.917376 9 C px
80 7.195317 3 C s 312 6.580802 12 H s
51 -6.111816 2 C s 285 -5.884787 10 C py
Vector 63 Occ=0.000000D+00 E= 2.303097D-01
MO Center= 9.2D-01, -1.4D+00, 8.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.685575 8 C s 256 -12.856649 9 C py
283 -11.486317 10 C s 285 9.456971 10 C py
80 -7.944897 3 C s 51 -7.247564 2 C s
302 7.112479 11 H s 284 -6.944564 10 C px
342 -6.927823 15 H s 227 -6.115331 8 C py
Vector 64 Occ=0.000000D+00 E= 2.359889D-01
MO Center= 1.4D-01, -5.4D-01, -2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.920812 5 C px 80 14.030557 3 C s
254 -11.828485 9 C s 81 10.952996 3 C px
285 -10.639644 10 C py 196 -10.459343 7 C s
255 9.155736 9 C px 22 8.970870 1 Cl s
167 -8.818964 6 C s 53 8.149004 2 C py
Vector 65 Occ=0.000000D+00 E= 2.440617D-01
MO Center= 1.3D+00, 4.2D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.355227 9 C s 80 -18.471634 3 C s
284 -14.873745 10 C px 196 -13.567475 7 C s
51 11.376270 2 C s 225 9.354399 8 C s
255 -6.703110 9 C px 139 -6.585832 5 C px
168 6.445639 6 C px 140 5.914584 5 C py
Vector 66 Occ=0.000000D+00 E= 2.468300D-01
MO Center= 1.6D+00, -3.0D-01, 3.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -17.860449 3 C s 51 17.293367 2 C s
138 -14.197206 5 C s 225 -11.575399 8 C s
226 11.515606 8 C px 196 9.751191 7 C s
254 9.588392 9 C s 332 -7.615234 14 H s
255 -6.975124 9 C px 302 -6.358744 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525504D-01
MO Center= 1.8D-01, 1.9D+00, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 32.391542 9 C s 51 -21.903274 2 C s
139 -19.947756 5 C px 80 -17.026416 3 C s
225 -15.546047 8 C s 167 14.862342 6 C s
196 -14.698429 7 C s 168 14.044635 6 C px
140 12.435303 5 C py 283 11.323795 10 C s
Vector 68 Occ=0.000000D+00 E= 2.579927D-01
MO Center= 1.8D+00, 1.1D+00, -3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.527907 2 C s 168 22.054349 6 C px
225 -19.093875 8 C s 81 17.239295 3 C px
197 16.618999 7 C px 82 14.965143 3 C py
196 -13.343482 7 C s 169 12.499991 6 C py
227 -10.482866 8 C py 139 9.670655 5 C px
Vector 69 Occ=0.000000D+00 E= 2.617142D-01
MO Center= 1.6D+00, 5.2D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.758532 7 C s 168 -6.185022 6 C px
197 -4.801591 7 C px 169 -4.647441 6 C py
167 -4.467923 6 C s 199 3.869205 7 C pz
284 3.872643 10 C px 228 -3.536892 8 C pz
140 -3.317500 5 C py 141 3.217528 5 C pz
Vector 70 Occ=0.000000D+00 E= 2.663168D-01
MO Center= 8.9D-01, 4.4D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.627950 9 C s 285 5.574226 10 C py
225 -4.813482 8 C s 352 4.658926 16 H s
80 -4.598452 3 C s 196 -4.114452 7 C s
168 3.939143 6 C px 52 -3.421344 2 C px
256 -3.421021 9 C py 342 -3.243319 15 H s
Vector 71 Occ=0.000000D+00 E= 2.701847D-01
MO Center= 1.0D+00, 8.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -7.999214 9 C s 139 7.418395 5 C px
169 7.035427 6 C py 22 6.395519 1 Cl s
322 -6.425652 13 H s 140 -5.108022 5 C py
82 4.994169 3 C py 227 -4.309343 8 C py
168 -3.984426 6 C px 197 3.651091 7 C px
Vector 72 Occ=0.000000D+00 E= 2.737386D-01
MO Center= 8.0D-01, 3.6D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.685789 8 C s 284 -6.460030 10 C px
80 -6.326021 3 C s 283 -5.293164 10 C s
22 4.670230 1 Cl s 141 3.721288 5 C pz
196 -3.634935 7 C s 82 3.447747 3 C py
352 -3.199181 16 H s 83 -3.095623 3 C pz
Vector 73 Occ=0.000000D+00 E= 2.787430D-01
MO Center= 2.0D+00, 2.6D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 23.244499 8 C s 51 -18.170607 2 C s
168 -9.802944 6 C px 197 -9.757082 7 C px
81 -9.057559 3 C px 82 -8.362420 3 C py
352 -8.157886 16 H s 255 -7.026188 9 C px
342 5.876220 15 H s 198 4.854890 7 C py
Vector 74 Occ=0.000000D+00 E= 2.859914D-01
MO Center= 1.2D+00, -5.4D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.856834 3 C s 254 -11.314069 9 C s
51 -9.895838 2 C s 138 8.825153 5 C s
168 8.410805 6 C px 227 -8.085712 8 C py
285 -8.118058 10 C py 225 -7.604556 8 C s
352 -6.972802 16 H s 256 6.111933 9 C py
Vector 75 Occ=0.000000D+00 E= 2.905144D-01
MO Center= 8.5D-01, 4.5D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 15.780695 8 C py 196 -14.222032 7 C s
225 -14.201789 8 C s 255 13.419557 9 C px
283 12.921495 10 C s 284 12.015016 10 C px
254 9.712859 9 C s 80 8.811633 3 C s
51 -8.196008 2 C s 256 7.802867 9 C py
Vector 76 Occ=0.000000D+00 E= 2.988373D-01
MO Center= 6.7D-01, 8.8D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.570509 2 C s 225 -16.848976 8 C s
254 9.828369 9 C s 22 -8.187573 1 Cl s
283 7.579625 10 C s 138 -7.467228 5 C s
80 -7.334705 3 C s 83 -6.164829 3 C pz
140 6.097744 5 C py 256 5.276306 9 C py
Vector 77 Occ=0.000000D+00 E= 3.096207D-01
MO Center= 3.7D-01, 1.0D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.328363 2 C s 254 -28.892884 9 C s
283 -16.607462 10 C s 81 16.409049 3 C px
139 16.118945 5 C px 227 -14.945059 8 C py
285 -13.549367 10 C py 225 11.683768 8 C s
80 11.596879 3 C s 352 -10.173825 16 H s
Vector 78 Occ=0.000000D+00 E= 3.170586D-01
MO Center= 2.1D-01, 4.4D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -32.884804 8 C s 80 30.040144 3 C s
196 -20.478285 7 C s 283 20.416924 10 C s
51 -15.864801 2 C s 82 -14.887192 3 C py
138 14.637831 5 C s 256 14.480800 9 C py
22 -11.895991 1 Cl s 255 10.781268 9 C px
Vector 79 Occ=0.000000D+00 E= 3.218752D-01
MO Center= 2.0D-01, -2.1D-01, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 41.570197 9 C s 51 37.260213 2 C s
80 -31.873970 3 C s 225 -28.299923 8 C s
138 -20.907026 5 C s 140 17.191151 5 C py
283 14.944120 10 C s 196 -14.253886 7 C s
168 12.982060 6 C px 226 9.970619 8 C px
Vector 80 Occ=0.000000D+00 E= 3.277625D-01
MO Center= 1.3D+00, 9.6D-01, -1.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 59.067679 8 C s 196 -52.273321 7 C s
51 41.482684 2 C s 283 -32.997159 10 C s
167 -26.362845 6 C s 81 15.895783 3 C px
82 15.678841 3 C py 138 13.892364 5 C s
139 13.765045 5 C px 198 11.962144 7 C py
Vector 81 Occ=0.000000D+00 E= 3.335104D-01
MO Center= 1.3D+00, 6.4D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 54.779613 9 C s 196 -40.373657 7 C s
283 36.698172 10 C s 227 34.048194 8 C py
225 -30.051101 8 C s 256 21.388899 9 C py
255 18.708839 9 C px 139 -14.316495 5 C px
51 -10.842358 2 C s 197 -10.880900 7 C px
Vector 82 Occ=0.000000D+00 E= 3.387908D-01
MO Center= 6.6D-01, 9.6D-02, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 29.382372 8 C py 80 28.339958 3 C s
255 26.602022 9 C px 167 -23.892545 6 C s
196 -19.843234 7 C s 139 15.942770 5 C px
283 15.580656 10 C s 197 -15.148253 7 C px
284 14.384418 10 C px 138 13.227787 5 C s
Vector 83 Occ=0.000000D+00 E= 3.477854D-01
MO Center= 9.3D-01, 3.0D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -41.951362 9 C s 139 41.348370 5 C px
225 33.128663 8 C s 80 32.706830 3 C s
138 30.286888 5 C s 283 -23.493890 10 C s
196 -16.626841 7 C s 51 13.921227 2 C s
167 -12.608714 6 C s 256 -11.339545 9 C py
Vector 84 Occ=0.000000D+00 E= 3.534882D-01
MO Center= 1.4D+00, 3.3D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -46.026845 8 C py 255 -43.851386 9 C px
167 42.142378 6 C s 80 -36.514162 3 C s
283 -36.077000 10 C s 284 -34.082917 10 C px
139 -29.625152 5 C px 197 26.993462 7 C px
225 22.700137 8 C s 256 -21.324258 9 C py
Vector 85 Occ=0.000000D+00 E= 3.604679D-01
MO Center= 1.0D+00, 9.7D-01, -1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 69.384802 7 C s 225 -47.876512 8 C s
284 46.283134 10 C px 283 40.886347 10 C s
168 -40.118207 6 C px 167 -35.969425 6 C s
197 -32.824092 7 C px 255 32.833878 9 C px
138 -32.568529 5 C s 227 29.981267 8 C py
Vector 86 Occ=0.000000D+00 E= 3.684231D-01
MO Center= 8.8D-01, 3.3D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.747519 6 C s 227 -30.749167 8 C py
168 26.373080 6 C px 284 -26.203840 10 C px
197 24.309190 7 C px 255 -24.220500 9 C px
283 -22.498499 10 C s 256 -18.943827 9 C py
140 13.574550 5 C py 198 -13.569077 7 C py
Vector 87 Occ=0.000000D+00 E= 3.825160D-01
MO Center= 7.9D-01, 1.2D+00, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 59.647181 6 C px 197 45.825700 7 C px
227 -42.401278 8 C py 80 37.841083 3 C s
196 -37.753092 7 C s 169 35.460708 6 C py
254 -34.694869 9 C s 51 29.837199 2 C s
225 -29.966829 8 C s 138 29.026787 5 C s
Vector 88 Occ=0.000000D+00 E= 3.990554D-01
MO Center= -7.5D-01, -1.3D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 70.525353 2 C s 227 -26.342856 8 C py
168 23.453954 6 C px 225 -22.450747 8 C s
197 19.511680 7 C px 255 -18.647348 9 C px
22 -18.334090 1 Cl s 80 -17.799549 3 C s
81 15.922479 3 C px 198 -15.118511 7 C py
Vector 89 Occ=0.000000D+00 E= 4.017360D-01
MO Center= 6.5D-01, -2.7D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 50.674845 7 C s 168 -32.012402 6 C px
284 22.936821 10 C px 197 -21.880076 7 C px
140 -19.474244 5 C py 138 -18.076923 5 C s
167 -16.163520 6 C s 169 -14.927871 6 C py
227 13.366137 8 C py 255 13.107842 9 C px
Vector 90 Occ=0.000000D+00 E= 4.130255D-01
MO Center= -8.9D-02, 4.1D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.583817 3 C s 51 -13.980695 2 C s
196 -12.625558 7 C s 138 10.181638 5 C s
255 8.661151 9 C px 168 8.339415 6 C px
284 8.280530 10 C px 342 -6.981150 15 H s
22 6.484302 1 Cl s 256 -6.404814 9 C py
Vector 91 Occ=0.000000D+00 E= 4.157931D-01
MO Center= -2.7D-01, 1.2D+00, 2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.909750 2 C s 80 -31.157573 3 C s
254 22.896367 9 C s 82 14.494889 3 C py
138 -14.388482 5 C s 284 -14.455950 10 C px
168 13.774513 6 C px 256 -11.194721 9 C py
285 11.158467 10 C py 255 -7.849068 9 C px
Vector 92 Occ=0.000000D+00 E= 4.188876D-01
MO Center= 2.6D+00, 2.8D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 25.793594 7 C s 80 -22.215744 3 C s
138 -17.582511 5 C s 139 -16.299209 5 C px
51 -16.120262 2 C s 168 -15.904690 6 C px
226 15.966418 8 C px 169 -13.787246 6 C py
254 12.760420 9 C s 283 12.415606 10 C s
Vector 93 Occ=0.000000D+00 E= 4.311399D-01
MO Center= -2.3D-01, 8.7D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 32.445464 7 C s 254 -26.954162 9 C s
168 -20.659157 6 C px 140 -17.659348 5 C py
225 16.040350 8 C s 139 15.265857 5 C px
256 -10.728972 9 C py 167 -10.184656 6 C s
283 -8.727059 10 C s 51 7.344450 2 C s
Vector 94 Occ=0.000000D+00 E= 4.434841D-01
MO Center= -4.5D-02, 5.6D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.925655 8 C s 283 -13.322681 10 C s
254 -12.884820 9 C s 82 11.849658 3 C py
256 -10.647780 9 C py 139 8.415262 5 C px
51 8.062343 2 C s 140 -7.799291 5 C py
227 -6.327859 8 C py 255 -5.383107 9 C px
Vector 95 Occ=0.000000D+00 E= 4.523236D-01
MO Center= -7.5D-01, 6.3D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.137556 2 C s 139 15.414049 5 C px
167 -14.600625 6 C s 80 13.754459 3 C s
285 -13.380722 10 C py 284 13.205131 10 C px
254 -12.521941 9 C s 81 12.167386 3 C px
256 10.098660 9 C py 83 -8.818008 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.682490D-01
MO Center= -2.9D-01, 4.3D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 23.577417 6 C px 225 -21.896653 8 C s
51 20.065682 2 C s 254 18.258934 9 C s
196 -15.797197 7 C s 140 14.272888 5 C py
80 -12.887792 3 C s 167 12.363878 6 C s
226 10.411142 8 C px 197 10.223598 7 C px
Vector 97 Occ=0.000000D+00 E= 4.833599D-01
MO Center= -2.3D-01, 5.0D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 34.092293 8 C s 80 -25.694248 3 C s
168 -24.120947 6 C px 196 21.421539 7 C s
167 -13.592708 6 C s 138 -12.685029 5 C s
140 -12.678911 5 C py 226 -12.699399 8 C px
283 -11.734582 10 C s 197 -11.201378 7 C px
Vector 98 Occ=0.000000D+00 E= 4.940676D-01
MO Center= -7.5D-01, -2.3D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.676633 6 C s 168 15.575467 6 C px
225 -13.766793 8 C s 255 -10.543283 9 C px
227 -10.428513 8 C py 197 9.672998 7 C px
51 -7.881501 2 C s 285 7.365659 10 C py
139 -6.965315 5 C px 169 6.649927 6 C py
Vector 99 Occ=0.000000D+00 E= 4.968781D-01
MO Center= 1.0D+00, -6.9D-03, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.797508 2 C s 167 -11.505532 6 C s
284 11.435228 10 C px 196 8.673381 7 C s
81 8.595868 3 C px 254 -7.779629 9 C s
168 -6.183631 6 C px 140 -6.103015 5 C py
138 -6.063651 5 C s 225 -5.920366 8 C s
Vector 100 Occ=0.000000D+00 E= 5.084754D-01
MO Center= -6.2D-01, -4.4D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.606577 2 C s 80 10.832618 3 C s
285 -9.769402 10 C py 254 -8.529529 9 C s
81 7.939378 3 C px 352 -7.395863 16 H s
168 5.969414 6 C px 284 5.558970 10 C px
225 -5.291212 8 C s 22 -4.931000 1 Cl s
Vector 101 Occ=0.000000D+00 E= 5.170478D-01
MO Center= -1.7D+00, -8.8D-01, 2.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.663707 3 C s 167 -11.357109 6 C s
196 -10.567837 7 C s 227 10.535973 8 C py
255 9.931247 9 C px 139 9.336023 5 C px
81 7.786364 3 C px 76 6.545878 3 C s
285 -6.320970 10 C py 52 -5.930254 2 C px
Vector 102 Occ=0.000000D+00 E= 5.286741D-01
MO Center= 3.0D-01, 6.4D-02, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.239212 9 C s 168 13.680371 6 C px
196 -13.279196 7 C s 284 -13.126805 10 C px
255 -12.968573 9 C px 167 12.592309 6 C s
140 12.110381 5 C py 139 -11.711076 5 C px
80 -11.169258 3 C s 227 -9.230703 8 C py
Vector 103 Occ=0.000000D+00 E= 5.421165D-01
MO Center= -5.6D-01, -2.9D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.658720 2 C s 196 13.004654 7 C s
167 -10.475692 6 C s 284 8.971823 10 C px
254 -8.278609 9 C s 140 -7.598247 5 C py
82 6.968381 3 C py 138 -6.547245 5 C s
81 6.072845 3 C px 225 -5.929800 8 C s
Vector 104 Occ=0.000000D+00 E= 5.576364D-01
MO Center= 6.7D-01, -3.0D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.639422 3 C s 254 -24.191755 9 C s
138 23.496572 5 C s 139 20.250276 5 C px
225 16.848869 8 C s 283 -13.917222 10 C s
196 -13.237655 7 C s 169 11.425898 6 C py
197 8.999699 7 C px 256 -8.679083 9 C py
Vector 105 Occ=0.000000D+00 E= 5.585737D-01
MO Center= -1.5D+00, -8.7D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.798282 2 C s 196 -11.231337 7 C s
139 9.059003 5 C px 81 7.925062 3 C px
168 7.834322 6 C px 82 7.199944 3 C py
47 -6.853434 2 C s 169 4.948158 6 C py
53 4.781286 2 C py 197 4.448788 7 C px
Vector 106 Occ=0.000000D+00 E= 5.660090D-01
MO Center= -3.5D-01, -1.3D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.638189 6 C s 196 -7.107561 7 C s
140 6.676945 5 C py 168 6.353204 6 C px
197 6.370218 7 C px 284 -5.258590 10 C px
138 5.062686 5 C s 227 -4.942819 8 C py
82 -4.811629 3 C py 279 4.133823 10 C s
Vector 107 Occ=0.000000D+00 E= 5.793697D-01
MO Center= -1.8D-01, -5.2D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.715160 9 C s 80 -10.662628 3 C s
139 -8.590194 5 C px 283 8.063422 10 C s
227 7.291512 8 C py 138 -7.037338 5 C s
134 4.999082 5 C s 197 -4.940568 7 C px
250 -4.590873 9 C s 169 -4.381875 6 C py
Vector 108 Occ=0.000000D+00 E= 5.814692D-01
MO Center= 2.5D-01, 7.5D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.837993 2 C s 163 6.522442 6 C s
196 -5.409329 7 C s 168 4.816764 6 C px
225 -4.839507 8 C s 254 4.050358 9 C s
250 -3.892289 9 C s 76 3.827576 3 C s
82 3.447937 3 C py 134 3.360270 5 C s
Vector 109 Occ=0.000000D+00 E= 5.907777D-01
MO Center= -8.3D-01, -5.9D-01, -8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.883553 7 C s 139 -10.048909 5 C px
138 -6.319754 5 C s 225 -5.638572 8 C s
82 -5.318231 3 C py 51 -4.761672 2 C s
168 -4.699698 6 C px 22 -4.049114 1 Cl s
81 -3.359629 3 C px 76 -3.324272 3 C s
Vector 110 Occ=0.000000D+00 E= 6.014201D-01
MO Center= -1.9D-01, -6.2D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.001896 2 C s 284 -7.107340 10 C px
22 -7.012907 1 Cl s 255 -6.561844 9 C px
254 6.408792 9 C s 80 -5.273748 3 C s
167 5.242500 6 C s 279 -5.191897 10 C s
81 -4.552486 3 C px 53 -3.869119 2 C py
Vector 111 Occ=0.000000D+00 E= 6.126403D-01
MO Center= 2.6D-01, -3.5D-01, 7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.704600 3 C s 284 18.207087 10 C px
255 14.368734 9 C px 283 13.362227 10 C s
227 12.134136 8 C py 167 -11.934139 6 C s
225 -11.713911 8 C s 168 -10.789343 6 C px
254 -10.494855 9 C s 197 -8.578630 7 C px
Vector 112 Occ=0.000000D+00 E= 6.188301D-01
MO Center= -6.3D-01, -5.8D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.942357 6 C px 283 -11.918641 10 C s
227 -11.701700 8 C py 255 -10.651594 9 C px
197 8.288214 7 C px 167 8.026591 6 C s
225 7.466087 8 C s 284 -7.147930 10 C px
256 -7.058815 9 C py 80 -4.930140 3 C s
Vector 113 Occ=0.000000D+00 E= 6.241244D-01
MO Center= 6.9D-01, -5.4D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.707554 7 C s 51 -8.243517 2 C s
22 7.847809 1 Cl s 279 -7.089743 10 C s
227 -6.598481 8 C py 225 -6.534714 8 C s
76 5.098137 3 C s 254 -4.904890 9 C s
255 -4.521014 9 C px 167 4.043448 6 C s
Vector 114 Occ=0.000000D+00 E= 6.387504D-01
MO Center= 5.9D-01, -2.1D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 20.427339 10 C s 225 -15.728693 8 C s
168 -15.577884 6 C px 196 15.053988 7 C s
227 13.229684 8 C py 51 -12.643270 2 C s
256 12.144033 9 C py 255 11.303880 9 C px
197 -11.175211 7 C px 284 10.622478 10 C px
Vector 115 Occ=0.000000D+00 E= 6.474670D-01
MO Center= -6.8D-01, -3.0D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.015075 8 C s 80 -9.794527 3 C s
167 -8.643986 6 C s 169 -6.357733 6 C py
22 6.039111 1 Cl s 168 -6.067310 6 C px
197 -5.983356 7 C px 138 -5.716011 5 C s
279 5.452094 10 C s 198 4.181074 7 C py
Vector 116 Occ=0.000000D+00 E= 6.503565D-01
MO Center= 1.3D+00, 6.1D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -15.094711 9 C s 284 14.897568 10 C px
80 14.610057 3 C s 167 -13.358440 6 C s
139 13.289382 5 C px 168 -12.805985 6 C px
196 11.645454 7 C s 255 11.255636 9 C px
283 11.249298 10 C s 285 -10.543591 10 C py
Vector 117 Occ=0.000000D+00 E= 6.641022D-01
MO Center= 1.2D+00, 8.1D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.740502 7 C s 254 -11.075337 9 C s
284 10.925363 10 C px 167 -10.663255 6 C s
140 -8.687767 5 C py 80 7.958738 3 C s
168 -7.432618 6 C px 225 -7.400841 8 C s
256 7.247549 9 C py 221 -7.058642 8 C s
Vector 118 Occ=0.000000D+00 E= 6.745500D-01
MO Center= 1.1D+00, -3.1D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.597536 8 C s 51 -7.245959 2 C s
47 6.419641 2 C s 227 6.255036 8 C py
22 -5.297579 1 Cl s 168 -5.027993 6 C px
197 -4.863213 7 C px 254 4.570475 9 C s
81 -4.253793 3 C px 82 -4.094027 3 C py
Vector 119 Occ=0.000000D+00 E= 6.784101D-01
MO Center= 9.1D-01, 2.6D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.173310 2 C s 196 -18.798170 7 C s
168 18.434685 6 C px 254 17.617381 9 C s
80 -16.509382 3 C s 284 -14.069406 10 C px
140 12.728476 5 C py 197 11.831938 7 C px
255 -11.828069 9 C px 227 -11.568715 8 C py
Vector 120 Occ=0.000000D+00 E= 6.821373D-01
MO Center= 8.7D-02, 4.7D-02, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.870164 2 C s 139 13.654711 5 C px
254 -10.502077 9 C s 80 9.797838 3 C s
138 9.646152 5 C s 196 -8.084710 7 C s
47 7.957157 2 C s 169 7.121330 6 C py
168 7.073724 6 C px 279 -6.603633 10 C s
Vector 121 Occ=0.000000D+00 E= 6.865400D-01
MO Center= 2.0D-01, 4.6D-02, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.051850 8 C s 284 -14.567644 10 C px
283 -12.827356 10 C s 51 -10.953356 2 C s
256 -10.388189 9 C py 167 9.562714 6 C s
255 -8.528356 9 C px 80 -8.018636 3 C s
227 -8.049164 8 C py 81 -7.435782 3 C px
Vector 122 Occ=0.000000D+00 E= 7.042406D-01
MO Center= 1.3D+00, 4.1D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.112025 8 C s 196 -11.555416 7 C s
284 -7.647363 10 C px 283 -6.128154 10 C s
138 5.301021 5 C s 254 4.924815 9 C s
47 3.675625 2 C s 22 -3.440374 1 Cl s
6 3.141561 1 Cl s 76 -2.725625 3 C s
Vector 123 Occ=0.000000D+00 E= 7.100300D-01
MO Center= -5.6D-01, -5.9D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.896187 3 C s 254 -19.657062 9 C s
284 11.842194 10 C px 196 8.986725 7 C s
140 -7.928146 5 C py 6 7.728756 1 Cl s
51 -7.675437 2 C s 255 7.515092 9 C px
139 7.256129 5 C px 138 6.270877 5 C s
Vector 124 Occ=0.000000D+00 E= 7.208894D-01
MO Center= 9.9D-01, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.101521 8 C s 196 -8.849770 7 C s
284 -7.594369 10 C px 283 -6.689877 10 C s
51 -4.828610 2 C s 138 4.419237 5 C s
255 -4.325108 9 C px 256 -3.730514 9 C py
80 -3.513808 3 C s 254 3.194650 9 C s
Vector 125 Occ=0.000000D+00 E= 7.247820D-01
MO Center= 1.1D+00, 7.5D-02, -3.6D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.343762 3 C s 227 -5.754390 8 C py
254 -5.447340 9 C s 283 -5.017036 10 C s
51 4.561963 2 C s 255 -4.227153 9 C px
6 -3.622600 1 Cl s 196 3.495487 7 C s
47 -3.334970 2 C s 197 3.302894 7 C px
Vector 126 Occ=0.000000D+00 E= 7.297345D-01
MO Center= 2.1D+00, 1.2D+00, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -17.171148 8 C s 51 16.145898 2 C s
192 -9.562757 7 C s 255 9.019184 9 C px
82 8.733649 3 C py 81 8.554226 3 C px
283 7.779870 10 C s 76 -7.095165 3 C s
140 -5.992577 5 C py 227 5.855109 8 C py
Vector 127 Occ=0.000000D+00 E= 7.489237D-01
MO Center= -1.0D-02, -6.7D-01, 6.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.736677 2 C s 80 -20.978095 3 C s
284 -17.023342 10 C px 255 -15.234421 9 C px
76 -13.430881 3 C s 168 13.462805 6 C px
254 13.403480 9 C s 227 -13.221164 8 C py
140 10.517405 5 C py 197 10.461940 7 C px
Vector 128 Occ=0.000000D+00 E= 7.577623D-01
MO Center= 7.4D-01, 4.7D-01, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.875812 6 C px 80 9.903839 3 C s
196 -9.608937 7 C s 51 9.240968 2 C s
279 8.848830 10 C s 250 -8.315651 9 C s
225 -7.904878 8 C s 197 7.782607 7 C px
81 7.617992 3 C px 169 7.470710 6 C py
Vector 129 Occ=0.000000D+00 E= 7.660473D-01
MO Center= 1.2D+00, -8.2D-02, -1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.729077 2 C s 80 -15.026765 3 C s
227 -12.203092 8 C py 196 11.036368 7 C s
138 -10.413916 5 C s 255 -10.181672 9 C px
197 7.057263 7 C px 168 6.639114 6 C px
167 6.432679 6 C s 284 -6.389110 10 C px
Vector 130 Occ=0.000000D+00 E= 7.701694D-01
MO Center= 1.0D+00, 6.1D-01, -1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.026075 8 C s 196 -7.843301 7 C s
250 7.173296 9 C s 76 7.013087 3 C s
167 -6.025248 6 C s 227 5.699855 8 C py
284 -5.595984 10 C px 256 -5.560310 9 C py
139 5.276547 5 C px 283 -5.279643 10 C s
Vector 131 Occ=0.000000D+00 E= 7.784313D-01
MO Center= 6.2D-01, 1.1D-01, 1.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.533881 3 C s 254 -18.179181 9 C s
139 17.890281 5 C px 138 13.241716 5 C s
285 -12.928908 10 C py 196 -12.529816 7 C s
51 10.377259 2 C s 163 10.221213 6 C s
167 -9.859420 6 C s 81 8.756593 3 C px
Vector 132 Occ=0.000000D+00 E= 7.880600D-01
MO Center= 2.1D+00, 3.1D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 27.856224 8 C s 196 -18.304323 7 C s
221 -17.479639 8 C s 284 -13.660656 10 C px
51 -13.189200 2 C s 283 -12.191725 10 C s
226 -10.926893 8 C px 254 10.252520 9 C s
250 9.504379 9 C s 138 8.263078 5 C s
Vector 133 Occ=0.000000D+00 E= 7.942931D-01
MO Center= 1.6D+00, 7.7D-02, -4.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.858235 8 C s 283 -21.943238 10 C s
254 -19.256737 9 C s 138 16.545996 5 C s
221 -15.238904 8 C s 139 13.886811 5 C px
80 12.771714 3 C s 196 -12.464250 7 C s
250 10.988285 9 C s 256 -10.288350 9 C py
Vector 134 Occ=0.000000D+00 E= 8.036560D-01
MO Center= 1.1D+00, -2.2D-02, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 31.400371 7 C s 51 -19.806728 2 C s
139 -19.414243 5 C px 225 -14.319352 8 C s
138 -13.316706 5 C s 192 -11.426068 7 C s
167 10.117914 6 C s 80 -9.579890 3 C s
168 -8.947194 6 C px 81 -8.874607 3 C px
Vector 135 Occ=0.000000D+00 E= 8.083750D-01
MO Center= -6.2D-01, -2.5D-01, 4.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.824249 2 C s 80 -11.440543 3 C s
138 -10.417888 5 C s 167 -9.909867 6 C s
196 9.821688 7 C s 22 -8.075564 1 Cl s
82 6.810573 3 C py 139 6.614469 5 C px
54 -6.381506 2 C pz 81 6.239660 3 C px
Vector 136 Occ=0.000000D+00 E= 8.112719D-01
MO Center= 1.7D+00, 2.5D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 27.861805 7 C s 51 21.326246 2 C s
254 -16.627274 9 C s 138 -10.657833 5 C s
226 9.159182 8 C px 285 9.000765 10 C py
227 -8.667064 8 C py 140 -8.567619 5 C py
163 8.168765 6 C s 284 7.676486 10 C px
Vector 137 Occ=0.000000D+00 E= 8.225706D-01
MO Center= 1.3D+00, 5.8D-01, -3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.566841 9 C s 196 -18.040106 7 C s
225 -17.978847 8 C s 168 14.453065 6 C px
139 -12.698508 5 C px 140 12.377482 5 C py
250 -10.153593 9 C s 256 10.077806 9 C py
167 9.724302 6 C s 283 9.579015 10 C s
Vector 138 Occ=0.000000D+00 E= 8.272259D-01
MO Center= 1.3D+00, 7.7D-01, -4.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.694532 9 C s 139 -8.678657 5 C px
225 -7.722094 8 C s 80 -7.404480 3 C s
283 6.567922 10 C s 163 -6.418236 6 C s
138 -5.320677 5 C s 226 4.774035 8 C px
51 -4.692120 2 C s 250 -4.650530 9 C s
Vector 139 Occ=0.000000D+00 E= 8.323490D-01
MO Center= 1.1D+00, 1.3D+00, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -22.441199 9 C s 225 20.662965 8 C s
168 -17.963677 6 C px 80 14.819463 3 C s
139 14.465464 5 C px 167 -13.993694 6 C s
140 -13.589682 5 C py 226 -10.228612 8 C px
283 -9.208740 10 C s 138 9.067627 5 C s
Vector 140 Occ=0.000000D+00 E= 8.377746D-01
MO Center= 6.9D-01, 1.9D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.756042 9 C s 80 -14.138314 3 C s
139 -10.159928 5 C px 196 -10.105186 7 C s
134 9.727783 5 C s 140 8.465638 5 C py
168 8.209063 6 C px 51 7.573183 2 C s
284 -7.447730 10 C px 138 -6.259221 5 C s
Vector 141 Occ=0.000000D+00 E= 8.515419D-01
MO Center= 4.6D-01, 1.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.430657 2 C s 76 12.859474 3 C s
134 -10.370682 5 C s 256 9.985049 9 C py
250 -8.122680 9 C s 279 7.694595 10 C s
254 7.039621 9 C s 225 -7.000207 8 C s
283 6.788446 10 C s 163 6.313070 6 C s
Vector 142 Occ=0.000000D+00 E= 8.547924D-01
MO Center= 1.0D+00, 3.0D-01, -1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.101753 9 C s 225 -8.848388 8 C s
196 -8.284284 7 C s 168 6.896843 6 C px
167 6.306594 6 C s 283 5.733082 10 C s
139 -5.461998 5 C px 51 -5.408295 2 C s
221 4.835246 8 C s 47 4.625939 2 C s
Vector 143 Occ=0.000000D+00 E= 8.703416D-01
MO Center= 9.3D-01, 3.3D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.391992 5 C s 80 -6.867239 3 C s
225 5.877756 8 C s 192 -5.184502 7 C s
284 -4.331044 10 C px 254 3.969886 9 C s
221 -3.840819 8 C s 163 3.584396 6 C s
81 -3.362835 3 C px 281 -3.258744 10 C py
Vector 144 Occ=0.000000D+00 E= 8.766301D-01
MO Center= 6.2D-01, 1.6D-01, -2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.459601 7 C s 254 -7.948365 9 C s
163 -7.449741 6 C s 51 -7.072776 2 C s
279 6.069176 10 C s 76 4.951825 3 C s
80 4.650938 3 C s 284 4.170284 10 C px
82 -3.967422 3 C py 227 -3.899377 8 C py
Vector 145 Occ=0.000000D+00 E= 8.857700D-01
MO Center= 5.2D-01, 5.3D-01, 5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.309291 3 C s 196 -7.822853 7 C s
279 7.758880 10 C s 138 7.494359 5 C s
168 6.496940 6 C px 163 -5.738629 6 C s
197 5.476609 7 C px 77 -4.387252 3 C px
140 4.235656 5 C py 167 4.190230 6 C s
Vector 146 Occ=0.000000D+00 E= 9.099859D-01
MO Center= 7.2D-01, 3.0D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.839429 7 C s 279 -5.349857 10 C s
163 -5.074965 6 C s 254 -4.518324 9 C s
221 -4.402205 8 C s 250 4.290824 9 C s
134 3.621943 5 C s 47 3.369805 2 C s
168 -3.343897 6 C px 196 3.243524 7 C s
Vector 147 Occ=0.000000D+00 E= 9.229911D-01
MO Center= 1.4D+00, 3.3D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.080681 6 C s 192 -15.007291 7 C s
279 14.223051 10 C s 250 -13.903008 9 C s
134 -12.978090 5 C s 221 12.115199 8 C s
227 8.229867 8 C py 254 7.980051 9 C s
255 6.529869 9 C px 225 -5.830359 8 C s
Vector 148 Occ=0.000000D+00 E= 9.370606D-01
MO Center= 1.4D-01, -7.8D-03, -7.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -12.987995 7 C s 163 12.667698 6 C s
80 -9.977748 3 C s 139 -8.205523 5 C px
138 -5.950351 5 C s 254 5.711776 9 C s
285 5.732433 10 C py 255 -5.690247 9 C px
6 -5.453373 1 Cl s 221 5.323097 8 C s
Vector 149 Occ=0.000000D+00 E= 9.584533D-01
MO Center= 1.1D+00, 1.1D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.421129 3 C s 196 -10.968314 7 C s
139 9.634471 5 C px 47 -8.571926 2 C s
284 8.329215 10 C px 255 7.954605 9 C px
227 7.559837 8 C py 225 -7.409660 8 C s
138 6.706799 5 C s 283 6.396624 10 C s
Vector 150 Occ=0.000000D+00 E= 9.641526D-01
MO Center= 3.0D-01, 1.1D-01, 5.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.429291 2 C s 225 6.248634 8 C s
80 -6.144886 3 C s 163 -5.345591 6 C s
77 5.220041 3 C px 135 4.668692 5 C px
192 4.492901 7 C s 284 -4.388935 10 C px
221 -4.131334 8 C s 47 4.035854 2 C s
Vector 151 Occ=0.000000D+00 E= 9.708567D-01
MO Center= 1.1D+00, 6.2D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 15.098505 6 C px 51 14.032477 2 C s
227 -13.782774 8 C py 197 12.790406 7 C px
47 -10.859733 2 C s 283 -9.304209 10 C s
167 8.803105 6 C s 254 -8.560553 9 C s
255 -7.794361 9 C px 169 7.605305 6 C py
Vector 152 Occ=0.000000D+00 E= 9.883306D-01
MO Center= 6.5D-01, -2.4D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -6.039468 10 C s 225 5.805973 8 C s
51 4.390050 2 C s 82 3.683164 3 C py
196 -3.631035 7 C s 168 3.597658 6 C px
256 -3.456664 9 C py 192 -3.296755 7 C s
81 3.103312 3 C px 222 -2.968743 8 C px
Vector 153 Occ=0.000000D+00 E= 1.009996D+00
MO Center= 5.2D-01, 8.9D-02, -4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.436150 8 C s 279 -5.798246 10 C s
136 -4.575049 5 C py 80 -4.415848 3 C s
284 -4.355162 10 C px 134 4.325709 5 C s
283 -3.870943 10 C s 280 3.301959 10 C px
255 -3.096605 9 C px 221 -3.001835 8 C s
Vector 154 Occ=0.000000D+00 E= 1.019871D+00
MO Center= 5.3D-01, 1.8D-01, 5.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.501283 5 C py 163 -10.143691 6 C s
284 8.107331 10 C px 280 -8.044590 10 C px
47 -7.985690 2 C s 168 -7.758369 6 C px
167 -7.647502 6 C s 227 6.900745 8 C py
255 6.665834 9 C px 197 -6.068670 7 C px
Vector 155 Occ=0.000000D+00 E= 1.033464D+00
MO Center= 6.7D-01, 3.6D-01, -3.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.159775 2 C s 192 -8.724945 7 C s
279 6.374234 10 C s 51 -5.624193 2 C s
250 -5.333544 9 C s 167 5.174751 6 C s
284 -4.857709 10 C px 76 -4.720727 3 C s
225 4.723038 8 C s 221 4.682731 8 C s
Vector 156 Occ=0.000000D+00 E= 1.071585D+00
MO Center= 4.8D-01, 8.7D-03, 5.2D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.010546 5 C s 76 -8.955371 3 C s
51 -5.857520 2 C s 225 4.892367 8 C s
77 -4.162257 3 C px 196 -3.915905 7 C s
284 -3.358520 10 C px 138 2.982143 5 C s
254 2.850373 9 C s 279 -2.854585 10 C s
Vector 157 Occ=0.000000D+00 E= 1.088655D+00
MO Center= 2.2D-01, 1.5D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.088498 5 C s 136 -7.964765 5 C py
78 7.322848 3 C py 254 6.482930 9 C s
109 -6.044061 4 O s 168 -5.533286 6 C px
139 -5.483107 5 C px 163 4.826237 6 C s
279 -4.690257 10 C s 197 -4.406380 7 C px
Vector 158 Occ=0.000000D+00 E= 1.136474D+00
MO Center= 8.6D-01, 1.4D-01, 6.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 17.066620 7 C s 221 -16.550545 8 C s
134 16.355882 5 C s 163 -15.008102 6 C s
250 14.208927 9 C s 279 -9.730617 10 C s
252 8.114273 9 C py 47 -7.866801 2 C s
222 7.791693 8 C px 254 5.824806 9 C s
Vector 159 Occ=0.000000D+00 E= 1.150860D+00
MO Center= 4.9D-01, -4.8D-02, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -13.626443 10 C s 250 13.557286 9 C s
221 -10.997684 8 C s 135 9.401877 5 C px
192 7.858751 7 C s 77 6.593894 3 C px
283 6.119871 10 C s 168 -6.083558 6 C px
252 5.696060 9 C py 284 5.680226 10 C px
Vector 160 Occ=0.000000D+00 E= 1.154694D+00
MO Center= 1.0D+00, 1.4D-01, 3.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 16.947611 10 C s 250 -15.281873 9 C s
221 11.661832 8 C s 134 -7.327983 5 C s
192 -6.962050 7 C s 281 6.958776 10 C py
252 -6.551143 9 C py 136 5.491987 5 C py
222 -4.681490 8 C px 251 4.231605 9 C px
Vector 161 Occ=0.000000D+00 E= 1.165276D+00
MO Center= 3.6D-01, 2.2D-01, 3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 16.533352 10 C s 254 12.266789 9 C s
80 -10.251292 3 C s 250 -9.212233 9 C s
136 9.131746 5 C py 139 -8.839182 5 C px
221 8.440426 8 C s 138 -7.225598 5 C s
281 6.885263 10 C py 192 -6.083991 7 C s
Vector 162 Occ=0.000000D+00 E= 1.182402D+00
MO Center= 1.5D-01, 1.3D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.873365 3 C s 163 -9.164749 6 C s
135 7.758089 5 C px 136 7.361681 5 C py
80 -6.534976 3 C s 196 4.881531 7 C s
279 4.874920 10 C s 134 -4.614896 5 C s
225 3.665191 8 C s 168 -3.553342 6 C px
Vector 163 Occ=0.000000D+00 E= 1.196722D+00
MO Center= 3.9D-01, 5.5D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.808452 10 C s 138 -8.316001 5 C s
254 8.009023 9 C s 192 -7.661846 7 C s
164 7.582442 6 C px 136 7.423753 5 C py
80 -7.237576 3 C s 196 7.163416 7 C s
139 -6.949528 5 C px 283 6.589501 10 C s
Vector 164 Occ=0.000000D+00 E= 1.199878D+00
MO Center= 8.2D-01, -1.6D-01, 3.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.836689 9 C s 76 -8.447297 3 C s
135 -7.067981 5 C px 139 -7.078782 5 C px
134 6.012621 5 C s 80 -5.560931 3 C s
250 -5.233869 9 C s 279 4.938552 10 C s
140 4.291843 5 C py 51 -3.992650 2 C s
Vector 165 Occ=0.000000D+00 E= 1.221976D+00
MO Center= 2.2D-02, 4.5D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.990748 3 C s 250 -4.992976 9 C s
225 -4.821969 8 C s 284 3.742383 10 C px
109 3.651317 4 O s 76 -3.284335 3 C s
196 -2.724589 7 C s 283 2.708869 10 C s
256 2.574956 9 C py 82 -2.561179 3 C py
Vector 166 Occ=0.000000D+00 E= 1.238781D+00
MO Center= 1.2D+00, 7.7D-01, -1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.259484 10 C s 250 -5.171288 9 C s
134 -4.749913 5 C s 221 3.806682 8 C s
281 3.491308 10 C py 192 -3.323356 7 C s
80 3.123344 3 C s 47 2.560493 2 C s
252 -2.507627 9 C py 135 -2.192020 5 C px
Vector 167 Occ=0.000000D+00 E= 1.240522D+00
MO Center= 5.2D-01, 5.8D-01, 7.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.833172 5 C s 163 -13.820298 6 C s
192 13.590984 7 C s 279 -10.850678 10 C s
250 10.083587 9 C s 135 9.410691 5 C px
221 -7.941170 8 C s 281 -7.471972 10 C py
164 -6.444699 6 C px 252 5.850051 9 C py
Vector 168 Occ=0.000000D+00 E= 1.250989D+00
MO Center= 3.4D-01, 1.9D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.576772 6 C s 167 10.194957 6 C s
134 -9.993745 5 C s 168 8.316480 6 C px
139 -7.849042 5 C px 227 -7.201881 8 C py
221 7.050317 8 C s 80 -6.996110 3 C s
47 -6.913096 2 C s 51 -6.672161 2 C s
Vector 169 Occ=0.000000D+00 E= 1.260607D+00
MO Center= -7.4D-01, 4.9D-01, 6.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.972025 8 C s 139 4.829923 5 C px
284 3.992730 10 C px 134 -3.885566 5 C s
283 3.716890 10 C s 76 3.537660 3 C s
285 -3.417555 10 C py 105 -3.364427 4 O s
80 3.327682 3 C s 83 -3.266641 3 C pz
Vector 170 Occ=0.000000D+00 E= 1.269984D+00
MO Center= 8.7D-01, 2.7D-01, 6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.474852 10 C s 135 -10.844238 5 C px
76 -9.277483 3 C s 221 8.502018 8 C s
51 -7.996710 2 C s 134 -7.328597 5 C s
281 6.652356 10 C py 139 -6.227900 5 C px
250 -5.816839 9 C s 254 5.779947 9 C s
Vector 171 Occ=0.000000D+00 E= 1.288999D+00
MO Center= -2.5D-01, 1.6D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 16.869314 10 C s 134 -12.594326 5 C s
250 -11.786638 9 C s 192 -7.540966 7 C s
221 7.569061 8 C s 163 7.135523 6 C s
281 6.730380 10 C py 47 -6.351864 2 C s
196 5.938624 7 C s 135 -5.502186 5 C px
Vector 172 Occ=0.000000D+00 E= 1.296904D+00
MO Center= -8.8D-01, 2.5D-01, 4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.747590 5 C s 47 -6.940429 2 C s
279 -6.041296 10 C s 105 5.391093 4 O s
163 -4.977606 6 C s 80 -4.762971 3 C s
254 4.632600 9 C s 221 -4.446451 8 C s
78 -4.202906 3 C py 196 -4.142439 7 C s
Vector 173 Occ=0.000000D+00 E= 1.311230D+00
MO Center= -1.6D-01, 7.8D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.297965 2 C s 167 -9.314830 6 C s
81 7.416753 3 C px 284 7.147309 10 C px
76 7.008976 3 C s 250 -6.496436 9 C s
196 6.173067 7 C s 82 5.529205 3 C py
138 -5.413987 5 C s 139 5.264280 5 C px
Vector 174 Occ=0.000000D+00 E= 1.320189D+00
MO Center= 5.6D-01, 2.9D-01, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.243504 2 C s 279 -11.258026 10 C s
76 -9.811950 3 C s 250 9.454326 9 C s
47 9.262496 2 C s 168 7.384486 6 C px
225 -7.196980 8 C s 134 6.172787 5 C s
136 -6.179212 5 C py 197 5.480065 7 C px
Vector 175 Occ=0.000000D+00 E= 1.334808D+00
MO Center= 1.3D+00, 1.1D-01, -7.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.611734 10 C s 196 -4.620139 7 C s
284 -4.588447 10 C px 80 -4.377253 3 C s
254 4.015202 9 C s 283 -3.859388 10 C s
167 3.835951 6 C s 140 3.711957 5 C py
168 3.724266 6 C px 163 -3.511921 6 C s
Vector 176 Occ=0.000000D+00 E= 1.345724D+00
MO Center= 7.9D-01, 1.1D+00, -7.8D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.870623 7 C s 279 -10.329402 10 C s
76 8.847891 3 C s 164 -7.689528 6 C px
135 7.593922 5 C px 225 -6.791153 8 C s
196 -6.527369 7 C s 134 -6.437179 5 C s
80 6.230737 3 C s 77 4.955937 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358375D+00
MO Center= 5.8D-01, 5.5D-01, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.519913 5 C s 250 -6.542700 9 C s
80 -6.355404 3 C s 254 6.103503 9 C s
139 -4.790494 5 C px 163 4.333521 6 C s
105 -3.839354 4 O s 225 3.851376 8 C s
76 -3.735696 3 C s 77 -3.655888 3 C px
Vector 178 Occ=0.000000D+00 E= 1.367871D+00
MO Center= 1.0D+00, 4.2D-01, -6.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -10.132726 7 C s 227 -9.959331 8 C py
167 9.327421 6 C s 255 -7.682789 9 C px
223 7.573735 8 C py 168 7.153247 6 C px
197 6.581377 7 C px 251 6.386035 9 C px
279 6.357445 10 C s 283 -6.111768 10 C s
Vector 179 Occ=0.000000D+00 E= 1.385834D+00
MO Center= 3.1D-01, 5.2D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.237883 3 C s 51 -14.397261 2 C s
225 11.578781 8 C s 134 -11.154245 5 C s
135 11.105848 5 C px 168 -10.707441 6 C px
163 -9.828084 6 C s 77 8.328144 3 C px
165 5.994216 6 C py 221 5.827499 8 C s
Vector 180 Occ=0.000000D+00 E= 1.392895D+00
MO Center= -4.2D-01, 3.4D-02, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.103339 2 C s 250 -5.139761 9 C s
82 4.466479 3 C py 221 4.483732 8 C s
196 4.265725 7 C s 280 4.222087 10 C px
192 -3.893421 7 C s 78 3.426019 3 C py
49 3.321038 2 C py 80 -3.210851 3 C s
Vector 181 Occ=0.000000D+00 E= 1.402102D+00
MO Center= -3.1D-01, 6.4D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.795681 3 C s 254 6.104592 9 C s
136 -5.845990 5 C py 167 5.561677 6 C s
47 5.396800 2 C s 81 -5.340299 3 C px
196 -5.242462 7 C s 163 5.125218 6 C s
51 -4.435888 2 C s 78 4.292315 3 C py
Vector 182 Occ=0.000000D+00 E= 1.418961D+00
MO Center= 3.2D-01, 7.0D-02, 3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.195898 7 C s 225 -5.388426 8 C s
47 -4.976299 2 C s 134 4.501798 5 C s
283 3.725163 10 C s 138 -3.673858 5 C s
251 -3.686239 9 C px 280 -2.817625 10 C px
255 2.781597 9 C px 77 -2.717040 3 C px
Vector 183 Occ=0.000000D+00 E= 1.442494D+00
MO Center= 8.8D-01, -1.9D-02, 8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.825355 9 C s 280 -5.649395 10 C px
76 -5.013659 3 C s 225 -4.958565 8 C s
51 4.740191 2 C s 251 -4.430793 9 C px
136 3.738620 5 C py 196 3.598449 7 C s
279 -3.405038 10 C s 138 -3.123493 5 C s
Vector 184 Occ=0.000000D+00 E= 1.451946D+00
MO Center= 5.8D-01, 2.8D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.891539 5 C s 163 -8.016435 6 C s
80 -6.957861 3 C s 105 -6.380149 4 O s
279 -6.048147 10 C s 254 5.874897 9 C s
76 5.780433 3 C s 221 4.671268 8 C s
284 -3.530107 10 C px 77 -3.386599 3 C px
Vector 185 Occ=0.000000D+00 E= 1.462968D+00
MO Center= 5.0D-01, 1.2D-01, 1.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.934308 10 C s 250 -10.024443 9 C s
283 -8.459002 10 C s 280 8.143746 10 C px
225 8.011526 8 C s 105 6.707047 4 O s
251 6.722096 9 C px 134 -6.096319 5 C s
168 6.096867 6 C px 255 -6.069105 9 C px
Vector 186 Occ=0.000000D+00 E= 1.470870D+00
MO Center= 9.1D-01, 1.4D-01, 5.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.255874 10 C s 134 -10.963184 5 C s
254 -10.076972 9 C s 80 8.511690 3 C s
163 -8.057591 6 C s 139 7.136290 5 C px
225 5.916709 8 C s 138 5.039445 5 C s
192 4.814926 7 C s 136 4.672906 5 C py
Vector 187 Occ=0.000000D+00 E= 1.483836D+00
MO Center= 1.1D+00, 3.0D-01, -1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.561664 10 C s 134 -5.938414 5 C s
225 5.297871 8 C s 283 -4.912640 10 C s
47 -4.754156 2 C s 250 -3.753148 9 C s
256 -3.685321 9 C py 51 3.622178 2 C s
251 2.779336 9 C px 76 -2.684019 3 C s
Vector 188 Occ=0.000000D+00 E= 1.499612D+00
MO Center= 9.6D-01, -1.2D-01, -4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.724648 8 C s 196 8.070823 7 C s
284 6.531600 10 C px 76 5.875101 3 C s
254 -5.639734 9 C s 105 5.377108 4 O s
77 4.370343 3 C px 283 3.857472 10 C s
135 3.327095 5 C px 80 3.254803 3 C s
Vector 189 Occ=0.000000D+00 E= 1.508530D+00
MO Center= 1.1D+00, -3.5D-03, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.011902 10 C s 80 -10.556849 3 C s
138 -5.759824 5 C s 139 -5.591355 5 C px
250 -4.887945 9 C s 254 4.905051 9 C s
255 -4.718353 9 C px 221 -4.691516 8 C s
76 4.613622 3 C s 275 -4.608660 10 C s
Vector 190 Occ=0.000000D+00 E= 1.512040D+00
MO Center= 1.3D+00, 4.9D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.047687 9 C s 192 -8.776608 7 C s
76 -5.386251 3 C s 223 4.542828 8 C py
221 -4.033427 8 C s 134 3.743199 5 C s
252 3.629376 9 C py 51 -3.510977 2 C s
285 -2.991539 10 C py 135 -2.791553 5 C px
Vector 191 Occ=0.000000D+00 E= 1.517334D+00
MO Center= 9.7D-01, 2.9D-01, -2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.420036 5 C s 250 -13.809670 9 C s
254 8.657255 9 C s 76 -7.271385 3 C s
80 -6.979577 3 C s 139 -6.574085 5 C px
279 5.923757 10 C s 163 -5.534274 6 C s
280 5.419656 10 C px 221 4.877074 8 C s
Vector 192 Occ=0.000000D+00 E= 1.523770D+00
MO Center= 1.3D+00, 3.3D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.664664 9 C s 221 -11.673901 8 C s
252 8.460079 9 C py 163 8.407266 6 C s
136 -7.438372 5 C py 223 7.327998 8 C py
192 -6.896642 7 C s 279 -6.572890 10 C s
255 -6.243691 9 C px 281 -6.161993 10 C py
Vector 193 Occ=0.000000D+00 E= 1.546256D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.805517 5 C px 225 7.631331 8 C s
134 -7.059096 5 C s 250 6.549059 9 C s
167 -6.370980 6 C s 51 5.673608 2 C s
80 4.837420 3 C s 227 4.414282 8 C py
221 -4.275322 8 C s 254 -4.110858 9 C s
Vector 194 Occ=0.000000D+00 E= 1.550016D+00
MO Center= 1.9D+00, 7.1D-01, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.567955 5 C s 192 -7.762456 7 C s
255 6.863196 9 C px 163 -6.634947 6 C s
80 6.394269 3 C s 225 -5.261390 8 C s
283 5.096503 10 C s 221 4.545297 8 C s
51 -4.014507 2 C s 285 -3.946173 10 C py
Vector 195 Occ=0.000000D+00 E= 1.560605D+00
MO Center= 3.1D-01, 6.3D-01, 2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.047974 5 C py 163 -7.176841 6 C s
51 6.936636 2 C s 164 6.491337 6 C px
165 6.397131 6 C py 167 -6.298715 6 C s
135 5.696970 5 C px 196 5.673537 7 C s
284 5.610512 10 C px 77 5.363002 3 C px
Vector 196 Occ=0.000000D+00 E= 1.571728D+00
MO Center= 1.3D+00, 4.1D-01, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.418011 5 C py 221 6.456320 8 C s
279 6.322708 10 C s 192 -5.898322 7 C s
250 -5.337819 9 C s 164 4.217226 6 C px
252 -4.210847 9 C py 165 3.594139 6 C py
223 -3.496942 8 C py 281 3.304054 10 C py
Vector 197 Occ=0.000000D+00 E= 1.579867D+00
MO Center= 1.1D+00, 2.3D-02, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.354869 8 C s 80 -9.235227 3 C s
196 7.152160 7 C s 138 -7.064798 5 C s
254 6.793701 9 C s 169 -6.322946 6 C py
192 -5.383074 7 C s 197 -4.913038 7 C px
285 4.876466 10 C py 139 -4.536919 5 C px
Vector 198 Occ=0.000000D+00 E= 1.597221D+00
MO Center= 9.5D-02, -2.0D-01, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.710723 2 C s 283 -7.223714 10 C s
254 -7.006285 9 C s 225 6.810900 8 C s
136 -5.997619 5 C py 196 5.600011 7 C s
221 -5.551669 8 C s 250 -5.236426 9 C s
280 5.222701 10 C px 227 -4.831047 8 C py
Vector 199 Occ=0.000000D+00 E= 1.623774D+00
MO Center= 1.0D-01, 3.1D-01, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.165637 5 C py 279 11.887903 10 C s
281 7.799415 10 C py 134 -5.834009 5 C s
163 -5.627097 6 C s 196 5.538526 7 C s
76 5.432606 3 C s 168 -5.289958 6 C px
51 4.423673 2 C s 165 4.400321 6 C py
Vector 200 Occ=0.000000D+00 E= 1.636196D+00
MO Center= 1.4D+00, 7.3D-01, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.206292 7 C s 134 13.460003 5 C s
163 -12.570965 6 C s 221 -11.398822 8 C s
279 -10.757892 10 C s 250 10.570609 9 C s
47 -6.759303 2 C s 254 -6.290115 9 C s
168 -4.983340 6 C px 196 4.998120 7 C s
Vector 201 Occ=0.000000D+00 E= 1.654070D+00
MO Center= -1.3D-02, -2.5D-02, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.617366 2 C s 225 8.531342 8 C s
163 -6.459676 6 C s 168 -6.203122 6 C px
136 5.460097 5 C py 51 -4.889817 2 C s
165 4.715905 6 C py 43 -4.075170 2 C s
135 3.773684 5 C px 134 3.741910 5 C s
Vector 202 Occ=0.000000D+00 E= 1.674148D+00
MO Center= -3.3D-01, -2.1D-01, 8.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.053809 2 C s 80 -16.631668 3 C s
134 15.447042 5 C s 279 -15.280077 10 C s
254 11.784555 9 C s 76 -10.182376 3 C s
284 -8.456534 10 C px 47 8.308107 2 C s
255 -7.664366 9 C px 138 -7.294317 5 C s
Vector 203 Occ=0.000000D+00 E= 1.686432D+00
MO Center= 1.0D+00, 3.4D-01, -1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.665538 8 C s 196 -11.070331 7 C s
221 -9.428135 8 C s 47 6.255014 2 C s
192 5.498862 7 C s 283 -5.511225 10 C s
134 -5.334335 5 C s 226 -4.999241 8 C px
250 4.725647 9 C s 284 -4.597273 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695152D+00
MO Center= 2.4D+00, 4.1D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.551410 8 C s 196 -17.219858 7 C s
221 -16.734671 8 C s 138 13.460227 5 C s
192 13.518599 7 C s 250 13.173819 9 C s
283 -12.767570 10 C s 226 -8.928300 8 C px
139 7.531864 5 C px 51 -7.286852 2 C s
Vector 205 Occ=0.000000D+00 E= 1.705351D+00
MO Center= 1.2D+00, 1.0D+00, -6.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.811130 9 C s 163 -18.888012 6 C s
51 -16.694672 2 C s 196 -16.125421 7 C s
192 13.797635 7 C s 139 -13.146373 5 C px
140 11.705034 5 C py 167 8.976094 6 C s
283 8.460390 10 C s 256 8.414721 9 C py
Vector 206 Occ=0.000000D+00 E= 1.709160D+00
MO Center= 6.4D-01, -6.2D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.936751 10 C s 51 16.464301 2 C s
196 -14.873797 7 C s 250 -14.294762 9 C s
134 -12.400900 5 C s 163 12.046935 6 C s
221 8.667143 8 C s 192 -7.130874 7 C s
140 5.650146 5 C py 168 5.614544 6 C px
Vector 207 Occ=0.000000D+00 E= 1.743813D+00
MO Center= -1.1D-01, 9.2D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.860272 7 C s 138 -8.000145 5 C s
47 -7.519204 2 C s 134 -6.901933 5 C s
76 6.726870 3 C s 163 6.653248 6 C s
225 -5.505058 8 C s 80 -5.449760 3 C s
139 -4.992033 5 C px 135 -4.430593 5 C px
Vector 208 Occ=0.000000D+00 E= 1.774474D+00
MO Center= 8.6D-01, 5.5D-01, 9.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.201137 3 C s 134 -4.986808 5 C s
80 3.858048 3 C s 254 -3.518888 9 C s
225 3.169640 8 C s 47 3.043967 2 C s
135 2.756859 5 C px 168 -2.599430 6 C px
138 2.345789 5 C s 51 -2.289952 2 C s
Vector 209 Occ=0.000000D+00 E= 1.809363D+00
MO Center= -7.6D-01, 3.3D-01, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.525554 2 C s 51 -9.494812 2 C s
168 -7.513515 6 C px 135 6.003892 5 C px
77 5.958050 3 C px 80 5.604243 3 C s
134 -5.362432 5 C s 255 4.835980 9 C px
140 -4.680489 5 C py 225 4.692454 8 C s
Vector 210 Occ=0.000000D+00 E= 1.855666D+00
MO Center= 1.9D+00, 1.4D+00, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.256796 6 C px 227 -8.596685 8 C py
167 7.994278 6 C s 197 7.371686 7 C px
134 -6.823714 5 C s 255 -6.160548 9 C px
51 5.504172 2 C s 165 -5.454455 6 C py
136 -5.213844 5 C py 140 4.977247 5 C py
Vector 211 Occ=0.000000D+00 E= 1.871158D+00
MO Center= 1.5D+00, 4.1D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.009094 5 C s 250 7.459590 9 C s
279 -6.814538 10 C s 163 -6.381832 6 C s
281 -4.912575 10 C py 76 -3.712366 3 C s
330 3.514400 14 H s 221 -3.218201 8 C s
235 -2.924917 8 C dxx 6 2.835697 1 Cl s
Vector 212 Occ=0.000000D+00 E= 1.896490D+00
MO Center= 1.5D-01, -3.3D-01, -2.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.318902 1 Cl s 227 5.857742 8 C py
283 4.891865 10 C s 255 4.707699 9 C px
197 -4.299324 7 C px 47 -3.986701 2 C s
284 3.509591 10 C px 167 -3.262237 6 C s
168 -3.196670 6 C px 169 -3.204220 6 C py
Vector 213 Occ=0.000000D+00 E= 1.915600D+00
MO Center= -9.1D-01, -1.8D-01, -3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.329005 1 Cl s 225 -4.893347 8 C s
22 -3.867641 1 Cl s 47 -3.572788 2 C s
37 -3.349540 1 Cl dzz 32 -3.199205 1 Cl dxx
35 -3.200217 1 Cl dyy 139 -3.053007 5 C px
135 -2.884851 5 C px 76 -2.599934 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947964D+00
MO Center= 5.9D-01, 6.6D-01, 1.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.065566 6 C s 227 -3.898756 8 C py
197 3.734617 7 C px 283 -3.391234 10 C s
340 3.390268 15 H s 164 -3.086267 6 C px
169 3.091324 6 C py 255 -3.059458 9 C px
279 -3.052428 10 C s 320 -3.062669 13 H s
Vector 215 Occ=0.000000D+00 E= 1.970888D+00
MO Center= -6.8D-01, 2.2D-02, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.333138 1 Cl s 279 7.302468 10 C s
250 -4.578727 9 C s 136 4.182622 5 C py
281 3.073505 10 C py 135 -2.733565 5 C px
51 -2.407654 2 C s 35 -2.261749 1 Cl dyy
254 2.217622 9 C s 32 -2.195573 1 Cl dxx
Vector 216 Occ=0.000000D+00 E= 2.054535D+00
MO Center= -9.4D-01, 6.9D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.714659 2 C s 6 6.387236 1 Cl s
43 4.417117 2 C s 90 -3.748313 3 C dxx
105 3.611772 4 O s 72 -2.759594 3 C s
22 -2.702180 1 Cl s 279 -2.695713 10 C s
64 2.617781 2 C dyy 66 2.621037 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.131459D+00
MO Center= 2.1D+00, -2.5D-01, -4.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.593137 8 C s 135 4.375082 5 C px
223 -4.238556 8 C py 251 -4.117940 9 C px
280 -3.575882 10 C px 294 3.502652 10 C dxy
136 3.271015 5 C py 279 -3.260401 10 C s
47 3.124376 2 C s 252 -3.019887 9 C py
Vector 218 Occ=0.000000D+00 E= 2.154004D+00
MO Center= 2.0D+00, 1.9D-01, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.395961 9 C s 279 -3.939290 10 C s
236 3.778269 8 C dxy 265 3.587515 9 C dxy
223 3.320870 8 C py 51 3.084980 2 C s
294 2.842007 10 C dxy 254 2.697364 9 C s
196 -2.629691 7 C s 178 2.570587 6 C dxy
Vector 219 Occ=0.000000D+00 E= 2.187574D+00
MO Center= 1.0D+00, 1.2D+00, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.869133 7 C s 207 -3.753307 7 C dxy
51 3.425327 2 C s 238 -3.363465 8 C dyy
134 -3.327372 5 C s 225 -3.301305 8 C s
135 2.922185 5 C px 164 -2.858242 6 C px
178 -2.692342 6 C dxy 206 2.584083 7 C dxx
Vector 220 Occ=0.000000D+00 E= 2.204936D+00
MO Center= 5.3D-01, 6.8D-01, 1.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.905374 8 C dyy 265 -4.915639 9 C dxy
279 4.323065 10 C s 136 4.055863 5 C py
294 -3.942101 10 C dxy 264 -3.253061 9 C dxx
47 -3.226838 2 C s 207 3.218433 7 C dxy
178 3.131211 6 C dxy 250 -3.027241 9 C s
Vector 221 Occ=0.000000D+00 E= 2.245267D+00
MO Center= 3.7D-01, 7.4D-01, 4.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.690018 10 C s 76 5.548358 3 C s
151 5.051430 5 C dyy 134 -4.719558 5 C s
177 -4.719793 6 C dxx 130 4.248121 5 C s
149 -3.963667 5 C dxy 296 -3.897993 10 C dyy
188 3.439323 7 C s 196 -3.354711 7 C s
Vector 222 Occ=0.000000D+00 E= 2.290294D+00
MO Center= -2.2D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.414230 5 C dxy 350 4.403153 16 H s
91 4.081533 3 C dxy 246 3.957150 9 C s
293 -3.768858 10 C dxx 296 -3.583562 10 C dyy
76 3.564309 3 C s 196 3.487444 7 C s
267 3.407919 9 C dyy 148 3.268436 5 C dxx
Vector 223 Occ=0.000000D+00 E= 2.402295D+00
MO Center= 2.4D-02, -2.2D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -6.591539 16 H s 294 6.534348 10 C dxy
296 4.794805 10 C dyy 148 -4.705808 5 C dxx
178 -4.655576 6 C dxy 254 -4.387748 9 C s
265 4.244904 9 C dxy 284 4.156807 10 C px
225 -3.912623 8 C s 151 3.819340 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.424351D+00
MO Center= -1.8D+00, -1.4D+00, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.825542 2 C s 250 -2.407421 9 C s
148 -2.388164 5 C dxx 178 -2.131362 6 C dxy
320 -2.133604 13 H s 350 -2.138696 16 H s
77 1.895951 3 C px 296 1.762893 10 C dyy
294 1.694778 10 C dxy 235 -1.672958 8 C dxx
Vector 225 Occ=0.000000D+00 E= 2.456751D+00
MO Center= -2.0D+00, -1.5D+00, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.950563 7 C s 294 2.904234 10 C dxy
47 2.646567 2 C s 140 -2.300987 5 C py
225 -2.147960 8 C s 350 -2.066124 16 H s
255 2.027968 9 C px 284 2.017799 10 C px
178 -1.997723 6 C dxy 265 1.975436 9 C dxy
Vector 226 Occ=0.000000D+00 E= 2.476400D+00
MO Center= 1.4D+00, 3.4D-01, -2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.625532 15 H s 265 9.793325 9 C dxy
267 -7.995939 9 C dyy 350 -8.028803 16 H s
294 7.782188 10 C dxy 250 7.420194 9 C s
235 6.780000 8 C dxx 330 -6.750713 14 H s
246 -6.358178 9 C s 296 6.287887 10 C dyy
Vector 227 Occ=0.000000D+00 E= 2.514928D+00
MO Center= -2.2D+00, -1.6D+00, -5.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.784540 2 C s 76 -5.500870 3 C s
134 3.668608 5 C s 225 -3.535429 8 C s
81 2.564105 3 C px 47 2.385777 2 C s
168 2.149994 6 C px 82 2.126272 3 C py
196 -1.677338 7 C s 54 -1.532481 2 C pz
Vector 228 Occ=0.000000D+00 E= 2.553049D+00
MO Center= -2.2D+00, -1.7D+00, -5.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.654262 3 C s 284 6.244330 10 C px
254 -4.771957 9 C s 283 4.478089 10 C s
168 -4.252829 6 C px 255 4.008794 9 C px
225 -3.969952 8 C s 196 3.872691 7 C s
279 3.634092 10 C s 47 -3.522996 2 C s
Vector 229 Occ=0.000000D+00 E= 2.565364D+00
MO Center= -2.1D+00, -1.6D+00, -8.5D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.689327 2 C pz 151 -1.500145 5 C dyy
250 1.438921 9 C s 168 1.429573 6 C px
47 -1.412132 2 C s 265 -1.373330 9 C dxy
16 1.280158 1 Cl px 294 -1.255660 10 C dxy
130 -1.224418 5 C s 105 -1.213264 4 O s
Vector 230 Occ=0.000000D+00 E= 2.626491D+00
MO Center= -1.4D+00, -9.8D-02, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.160402 2 C s 149 -4.166138 5 C dxy
250 -3.893840 9 C s 279 3.483269 10 C s
91 -3.399943 3 C dxy 81 3.262021 3 C px
296 -3.019824 10 C dyy 82 2.886510 3 C py
350 2.791977 16 H s 275 -2.694108 10 C s
Vector 231 Occ=0.000000D+00 E= 2.645294D+00
MO Center= -2.1D+00, -1.4D+00, 1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.501330 3 C s 51 -4.978772 2 C s
284 3.831064 10 C px 254 -3.690940 9 C s
105 3.563517 4 O s 255 3.490947 9 C px
283 2.882692 10 C s 285 -2.880018 10 C py
134 -2.864013 5 C s 227 2.630460 8 C py
Vector 232 Occ=0.000000D+00 E= 2.670532D+00
MO Center= -1.6D+00, -7.6D-01, 9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.563514 10 C s 196 3.925835 7 C s
80 -3.420861 3 C s 138 -3.339239 5 C s
149 -3.304108 5 C dxy 91 -3.060371 3 C dxy
296 -2.980817 10 C dyy 350 2.991240 16 H s
51 2.933685 2 C s 250 -2.929576 9 C s
Vector 233 Occ=0.000000D+00 E= 2.730019D+00
MO Center= -1.6D+00, 8.9D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.732379 4 O s 78 -5.653118 3 C py
107 -4.478698 4 O py 134 -4.403369 5 C s
47 -4.261085 2 C s 109 3.726910 4 O s
91 3.638856 3 C dxy 51 -3.576629 2 C s
77 3.480864 3 C px 72 -3.167253 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801506D+00
MO Center= -8.4D-01, -7.7D-01, 9.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.767931 1 Cl s 51 -2.870384 2 C s
105 -2.843405 4 O s 134 2.385474 5 C s
196 -1.883267 7 C s 279 -1.716787 10 C s
225 1.677238 8 C s 78 1.523820 3 C py
48 1.300822 2 C px 77 -1.301577 3 C px
Vector 235 Occ=0.000000D+00 E= 2.816413D+00
MO Center= 7.5D-01, -1.4D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.270418 1 Cl s 51 -2.975698 2 C s
80 2.764401 3 C s 254 -2.311801 9 C s
138 2.169310 5 C s 139 2.063827 5 C px
47 -2.014513 2 C s 196 -1.693999 7 C s
285 -1.513663 10 C py 302 1.437072 11 H s
Vector 236 Occ=0.000000D+00 E= 2.921555D+00
MO Center= -1.9D-01, -3.1D-02, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.201561 3 C s 47 3.175220 2 C s
300 -2.708142 11 H s 225 -2.676249 8 C s
76 -2.570188 3 C s 283 2.528278 10 C s
256 2.492637 9 C py 284 2.252318 10 C px
285 -2.096508 10 C py 227 1.990278 8 C py
Vector 237 Occ=0.000000D+00 E= 2.965011D+00
MO Center= 2.1D+00, 3.5D-01, -3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.289582 3 C s 220 1.219556 8 C pz
196 -1.203821 7 C s 279 1.165456 10 C s
285 -1.059019 10 C py 76 -1.049909 3 C s
135 -0.991358 5 C px 352 -0.944557 16 H s
216 -0.919095 8 C pz 302 0.844843 11 H s
Vector 238 Occ=0.000000D+00 E= 2.971733D+00
MO Center= 1.1D+00, 4.5D-01, -9.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.662648 2 C s 310 2.278581 12 H s
82 1.526072 3 C py 80 -1.495681 3 C s
139 1.471765 5 C px 284 -1.269220 10 C px
225 1.152652 8 C s 43 -1.093856 2 C s
83 -1.054431 3 C pz 283 -1.024390 10 C s
Vector 239 Occ=0.000000D+00 E= 2.982046D+00
MO Center= 4.8D-01, -2.6D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.131340 9 C s 310 3.231535 12 H s
340 3.058896 15 H s 80 -2.711926 3 C s
77 -2.360598 3 C px 135 -2.170857 5 C px
134 2.136517 5 C s 48 1.953991 2 C px
284 -1.808373 10 C px 139 -1.767040 5 C px
Vector 240 Occ=0.000000D+00 E= 3.008832D+00
MO Center= 1.9D+00, -9.5D-02, -2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.267191 9 C s 51 3.938673 2 C s
340 -3.530833 15 H s 330 -2.792690 14 H s
139 2.776549 5 C px 310 2.380813 12 H s
252 -2.262458 9 C py 76 2.076797 3 C s
134 -2.080188 5 C s 196 2.053706 7 C s
Vector 241 Occ=0.000000D+00 E= 3.034232D+00
MO Center= 6.0D-01, 1.8D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.490753 2 C s 310 -2.644170 12 H s
81 1.725331 3 C px 163 1.661499 6 C s
43 1.503905 2 C s 168 1.437545 6 C px
300 -1.221276 11 H s 135 -1.202383 5 C px
47 1.144430 2 C s 54 -1.148593 2 C pz
Vector 242 Occ=0.000000D+00 E= 3.061490D+00
MO Center= 2.4D-01, -1.4D-01, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.188930 2 C s 300 -3.683414 11 H s
76 -2.898894 3 C s 78 2.405823 3 C py
163 2.111294 6 C s 350 2.093932 16 H s
135 -1.904466 5 C px 48 1.625048 2 C px
281 1.586722 10 C py 279 1.556567 10 C s
Vector 243 Occ=0.000000D+00 E= 3.093237D+00
MO Center= -3.1D-02, 4.9D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.959838 2 C s 47 -1.950429 2 C s
196 -1.864305 7 C s 279 1.741946 10 C s
76 1.592312 3 C s 310 1.477804 12 H s
254 1.467924 9 C s 78 -1.449553 3 C py
250 -1.271347 9 C s 133 -1.186749 5 C pz
Vector 244 Occ=0.000000D+00 E= 3.139421D+00
MO Center= 6.4D-01, 1.3D+00, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 5.051482 13 H s 163 4.705410 6 C s
350 -3.595299 16 H s 159 -3.379895 6 C s
165 -3.252055 6 C py 196 2.892567 7 C s
250 2.781935 9 C s 164 2.622290 6 C px
192 -2.398511 7 C s 281 -2.370923 10 C py
Vector 245 Occ=0.000000D+00 E= 3.150518D+00
MO Center= 1.3D+00, 2.8D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.647554 8 C s 134 -3.618126 5 C s
76 3.443144 3 C s 283 3.455807 10 C s
330 -3.237441 14 H s 222 2.742765 8 C px
47 -2.707670 2 C s 281 2.520719 10 C py
51 -2.485854 2 C s 227 2.241828 8 C py
Vector 246 Occ=0.000000D+00 E= 3.199543D+00
MO Center= 1.2D+00, -1.2D-02, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.756141 7 C s 47 3.642256 2 C s
167 -3.648484 6 C s 135 3.615453 5 C px
221 3.623997 8 C s 254 -3.484588 9 C s
168 -3.397135 6 C px 279 -3.201039 10 C s
284 3.054604 10 C px 105 -3.035000 4 O s
Vector 247 Occ=0.000000D+00 E= 3.225708D+00
MO Center= 4.0D-01, 3.0D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.344874 3 C s 284 -2.926975 10 C px
167 2.526322 6 C s 225 2.202656 8 C s
283 -1.937395 10 C s 255 -1.913272 9 C px
227 -1.870225 8 C py 81 -1.857795 3 C px
149 1.818523 5 C dxy 196 -1.789168 7 C s
Vector 248 Occ=0.000000D+00 E= 3.247554D+00
MO Center= 1.4D+00, 2.7D-01, -1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.255890 2 C s 221 2.124188 8 C s
47 2.096660 2 C s 300 -1.604479 11 H s
196 -1.258781 7 C s 222 -1.199813 8 C px
330 1.203325 14 H s 250 -1.088571 9 C s
284 -1.088933 10 C px 217 -1.014477 8 C s
Vector 249 Occ=0.000000D+00 E= 3.273258D+00
MO Center= 5.5D-01, 6.1D-01, 3.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.833086 6 C s 168 3.496330 6 C px
254 3.228874 9 C s 196 -3.063803 7 C s
105 -3.033482 4 O s 284 -2.843972 10 C px
140 2.504813 5 C py 255 -2.255528 9 C px
350 -2.043372 16 H s 227 -2.011279 8 C py
Vector 250 Occ=0.000000D+00 E= 3.276964D+00
MO Center= 1.4D+00, 5.8D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.541742 6 C px 196 -2.407739 7 C s
51 2.349709 2 C s 254 1.608282 9 C s
140 1.464697 5 C py 167 1.447962 6 C s
197 1.358368 7 C px 284 -1.284101 10 C px
255 -1.184569 9 C px 227 -1.139316 8 C py
Vector 251 Occ=0.000000D+00 E= 3.304412D+00
MO Center= 1.8D-01, 8.0D-01, 6.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.394598 4 O s 80 2.712858 3 C s
254 -2.712012 9 C s 167 -2.621460 6 C s
109 -2.214899 4 O s 221 2.118591 8 C s
140 -2.095883 5 C py 225 2.006141 8 C s
139 1.943251 5 C px 168 -1.841904 6 C px
Vector 252 Occ=0.000000D+00 E= 3.333798D+00
MO Center= 3.2D-01, 3.0D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.586172 4 O s 47 -3.686354 2 C s
80 3.541569 3 C s 225 -2.502417 8 C s
250 2.412415 9 C s 51 -2.290605 2 C s
78 -2.048044 3 C py 48 -2.005206 2 C px
284 1.762898 10 C px 279 -1.735352 10 C s
Vector 253 Occ=0.000000D+00 E= 3.337808D+00
MO Center= -5.6D-01, -3.2D-02, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.649518 4 O s 80 4.764627 3 C s
254 -2.992921 9 C s 134 -2.917861 5 C s
310 2.781023 12 H s 139 2.479318 5 C px
284 2.350144 10 C px 255 2.032074 9 C px
167 -1.839445 6 C s 285 -1.798827 10 C py
Vector 254 Occ=0.000000D+00 E= 3.364531D+00
MO Center= 1.3D+00, 8.3D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.773003 2 C s 105 4.562636 4 O s
279 -4.404507 10 C s 134 4.328293 5 C s
221 -3.389619 8 C s 80 2.988075 3 C s
250 2.772754 9 C s 281 -2.716219 10 C py
163 -2.668141 6 C s 252 2.643414 9 C py
Vector 255 Occ=0.000000D+00 E= 3.383381D+00
MO Center= 1.5D+00, 2.8D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.754169 9 C s 221 -6.625408 8 C s
134 6.577835 5 C s 279 -6.548620 10 C s
225 4.632268 8 C s 163 -4.503617 6 C s
281 -4.230786 10 C py 252 3.745441 9 C py
47 3.416240 2 C s 283 -3.230196 10 C s
Vector 256 Occ=0.000000D+00 E= 3.427678D+00
MO Center= 7.4D-01, 5.6D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.040058 9 C s 105 -2.715799 4 O s
320 2.581221 13 H s 300 -2.566895 11 H s
164 2.420459 6 C px 280 -2.239253 10 C px
169 -1.824556 6 C py 251 -1.822266 9 C px
279 -1.807420 10 C s 222 1.681589 8 C px
Vector 257 Occ=0.000000D+00 E= 3.442787D+00
MO Center= 1.0D-01, -9.0D-02, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.806696 5 C s 300 -2.858623 11 H s
225 2.779155 8 C s 47 -2.746237 2 C s
283 -2.409009 10 C s 43 2.255350 2 C s
281 -2.194400 10 C py 135 1.897883 5 C px
62 -1.782501 2 C dxy 46 1.678040 2 C pz
Vector 258 Occ=0.000000D+00 E= 3.460914D+00
MO Center= 1.5D+00, 1.9D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.704902 9 C s 76 -2.403273 3 C s
80 -2.295370 3 C s 134 2.140922 5 C s
283 -1.675766 10 C s 139 -1.568680 5 C px
285 1.479882 10 C py 284 -1.440966 10 C px
246 -1.368812 9 C s 256 -1.336701 9 C py
Vector 259 Occ=0.000000D+00 E= 3.468454D+00
MO Center= 1.8D+00, 4.2D-01, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.903871 9 C s 196 1.634539 7 C s
136 1.371296 5 C py 246 -1.328642 9 C s
225 -1.314356 8 C s 139 -1.241910 5 C px
350 -1.162882 16 H s 280 -1.142737 10 C px
138 -1.131230 5 C s 269 -1.058427 9 C dzz
Vector 260 Occ=0.000000D+00 E= 3.479164D+00
MO Center= 1.2D+00, 1.9D-01, -9.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.443103 5 C px 80 2.136161 3 C s
139 2.129418 5 C px 196 -2.115193 7 C s
255 2.106337 9 C px 167 -1.770255 6 C s
226 -1.762145 8 C px 138 1.693586 5 C s
264 1.644782 9 C dxx 281 -1.622212 10 C py
Vector 261 Occ=0.000000D+00 E= 3.495237D+00
MO Center= 9.2D-01, 2.5D-01, 3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.763280 2 C s 134 -3.365475 5 C s
221 2.965646 8 C s 76 -2.587745 3 C s
225 -2.315565 8 C s 47 1.770444 2 C s
163 1.730082 6 C s 279 1.654925 10 C s
135 -1.643490 5 C px 281 1.560868 10 C py
Vector 262 Occ=0.000000D+00 E= 3.499230D+00
MO Center= 6.8D-01, 4.9D-02, 8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.089465 2 C s 105 2.767915 4 O s
134 -2.725270 5 C s 76 -2.317678 3 C s
135 -2.226308 5 C px 281 1.893150 10 C py
164 1.605468 6 C px 138 -1.532037 5 C s
49 1.482064 2 C py 226 1.456245 8 C px
Vector 263 Occ=0.000000D+00 E= 3.505837D+00
MO Center= 3.6D-01, -1.4D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.698390 9 C s 47 2.531835 2 C s
279 -2.234884 10 C s 163 -1.869382 6 C s
134 1.845322 5 C s 221 -1.796430 8 C s
80 -1.455010 3 C s 246 -1.388947 9 C s
65 1.370227 2 C dyz 280 -1.317693 10 C px
Vector 264 Occ=0.000000D+00 E= 3.542256D+00
MO Center= 6.0D-01, 3.5D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.233625 3 C s 80 -2.809377 3 C s
105 -1.941824 4 O s 225 1.772739 8 C s
254 1.760621 9 C s 136 1.530129 5 C py
284 -1.521537 10 C px 163 -1.429583 6 C s
49 -1.271898 2 C py 134 -1.254161 5 C s
Vector 265 Occ=0.000000D+00 E= 3.558054D+00
MO Center= 9.8D-01, 4.4D-01, -6.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.108966 6 C s 250 -4.519100 9 C s
279 3.619443 10 C s 225 -3.199817 8 C s
138 -2.586017 5 C s 135 -2.358480 5 C px
281 2.318025 10 C py 284 2.204195 10 C px
192 -2.182865 7 C s 139 -1.911027 5 C px
Vector 266 Occ=0.000000D+00 E= 3.563758D+00
MO Center= 7.2D-01, 3.0D-01, 6.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.808351 5 C s 78 1.982108 3 C py
279 -1.711762 10 C s 281 -1.633834 10 C py
47 1.616955 2 C s 76 -1.517001 3 C s
80 1.398757 3 C s 136 -1.375179 5 C py
254 -1.364123 9 C s 250 1.338458 9 C s
Vector 267 Occ=0.000000D+00 E= 3.587802D+00
MO Center= 1.1D-01, 4.9D-02, 3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.340115 5 C s 51 2.183332 2 C s
78 2.142047 3 C py 275 -1.726044 10 C s
350 1.604698 16 H s 136 -1.527085 5 C py
296 -1.435287 10 C dyy 192 -1.411352 7 C s
62 1.316516 2 C dxy 105 -1.286657 4 O s
Vector 268 Occ=0.000000D+00 E= 3.600094D+00
MO Center= 1.1D+00, 1.5D-01, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.399176 5 C s 221 -3.778597 8 C s
225 -3.212929 8 C s 192 -2.819513 7 C s
279 2.824863 10 C s 256 2.505583 9 C py
252 2.429263 9 C py 285 -2.152606 10 C py
149 -2.119830 5 C dxy 164 1.963883 6 C px
Vector 269 Occ=0.000000D+00 E= 3.618625D+00
MO Center= 8.5D-01, 2.1D-01, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.098443 10 C s 134 -5.134124 5 C s
250 -4.922578 9 C s 275 -3.118117 10 C s
281 2.920233 10 C py 221 2.684985 8 C s
252 -2.207042 9 C py 136 2.185172 5 C py
246 2.050220 9 C s 340 -2.031061 15 H s
Vector 270 Occ=0.000000D+00 E= 3.651489D+00
MO Center= 9.4D-01, 4.7D-01, -2.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.270662 3 C s 221 5.338009 8 C s
168 -3.984776 6 C px 192 -3.902246 7 C s
254 -3.719887 9 C s 135 3.500492 5 C px
340 -3.474358 15 H s 136 3.356014 5 C py
163 -3.272186 6 C s 252 -3.036891 9 C py
Vector 271 Occ=0.000000D+00 E= 3.658273D+00
MO Center= -2.9D-02, 4.8D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.595822 8 C s 51 1.949442 2 C s
139 1.883537 5 C px 250 -1.820686 9 C s
76 1.806139 3 C s 134 -1.808684 5 C s
167 -1.765072 6 C s 279 1.751538 10 C s
192 -1.713476 7 C s 136 1.557883 5 C py
Vector 272 Occ=0.000000D+00 E= 3.661328D+00
MO Center= 7.7D-01, 1.4D-01, 4.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.658600 10 C s 105 3.493653 4 O s
250 -3.179793 9 C s 136 3.009498 5 C py
78 -2.735960 3 C py 134 -2.686920 5 C s
47 -2.325913 2 C s 221 2.213877 8 C s
51 1.957879 2 C s 192 -1.866177 7 C s
Vector 273 Occ=0.000000D+00 E= 3.673076D+00
MO Center= -8.3D-02, -2.0D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.375362 9 C s 47 -5.540656 2 C s
51 4.922653 2 C s 279 -4.827212 10 C s
221 -3.933381 8 C s 192 3.613672 7 C s
196 -2.930926 7 C s 80 -2.816158 3 C s
134 2.465733 5 C s 168 2.474231 6 C px
Vector 274 Occ=0.000000D+00 E= 3.682677D+00
MO Center= 1.6D+00, 5.6D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.761952 9 C s 134 6.396057 5 C s
80 -6.038205 3 C s 139 -4.748278 5 C px
192 4.487733 7 C s 279 -4.477239 10 C s
225 -3.851132 8 C s 138 -3.722222 5 C s
221 -3.673689 8 C s 163 -3.459738 6 C s
Vector 275 Occ=0.000000D+00 E= 3.693661D+00
MO Center= 5.3D-01, 2.3D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.032232 3 C s 250 4.354043 9 C s
135 3.820466 5 C px 254 -2.789754 9 C s
221 -2.626560 8 C s 280 -2.551198 10 C px
134 -2.275321 5 C s 279 -2.264280 10 C s
163 -2.061456 6 C s 51 -1.915860 2 C s
Vector 276 Occ=0.000000D+00 E= 3.728893D+00
MO Center= 1.0D+00, -6.6D-03, 9.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.328379 10 C s 136 3.521899 5 C py
134 -2.205492 5 C s 163 -2.085967 6 C s
78 -1.957824 3 C py 149 -1.913876 5 C dxy
105 1.809726 4 O s 310 -1.764555 12 H s
168 1.734908 6 C px 196 -1.675623 7 C s
Vector 277 Occ=0.000000D+00 E= 3.739294D+00
MO Center= 1.7D+00, 2.0D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.251011 10 C s 136 4.682262 5 C py
47 -4.005468 2 C s 78 -3.456963 3 C py
134 -3.046834 5 C s 80 -2.439348 3 C s
105 2.364833 4 O s 192 -2.373110 7 C s
138 -2.119978 5 C s 281 2.055976 10 C py
Vector 278 Occ=0.000000D+00 E= 3.746920D+00
MO Center= 1.2D+00, 2.5D-01, -7.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.992556 9 C s 80 -1.765521 3 C s
279 1.609615 10 C s 134 1.400952 5 C s
139 -1.318041 5 C px 77 -1.269301 3 C px
340 1.241855 15 H s 51 1.224090 2 C s
310 -1.167560 12 H s 192 -1.144046 7 C s
Vector 279 Occ=0.000000D+00 E= 3.768538D+00
MO Center= 1.6D-01, 2.1D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.028907 10 C s 250 -4.962196 9 C s
192 -4.072529 7 C s 136 4.008786 5 C py
51 3.800832 2 C s 135 -3.728570 5 C px
138 -3.423792 5 C s 196 3.334019 7 C s
281 3.107906 10 C py 164 2.961193 6 C px
Vector 280 Occ=0.000000D+00 E= 3.776149D+00
MO Center= 1.3D+00, 6.3D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.804048 6 C s 192 -3.810755 7 C s
51 2.457060 2 C s 221 2.316076 8 C s
250 -2.321400 9 C s 134 -1.600034 5 C s
196 1.572327 7 C s 138 -1.387120 5 C s
136 -1.358863 5 C py 310 1.201170 12 H s
Vector 281 Occ=0.000000D+00 E= 3.805352D+00
MO Center= 1.2D+00, 9.2D-01, -1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.003381 10 C s 135 2.822111 5 C px
196 -2.730329 7 C s 254 2.367465 9 C s
77 2.344035 3 C px 281 -1.972829 10 C py
267 -1.714002 9 C dyy 340 1.714271 15 H s
76 1.614936 3 C s 350 -1.521146 16 H s
Vector 282 Occ=0.000000D+00 E= 3.818679D+00
MO Center= 1.6D+00, 9.4D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.350128 7 C s 221 -5.377784 8 C s
250 4.579497 9 C s 227 -3.901768 8 C py
279 -3.828943 10 C s 254 -3.290956 9 C s
255 -3.203502 9 C px 222 3.101609 8 C px
76 -2.649524 3 C s 163 -2.657606 6 C s
Vector 283 Occ=0.000000D+00 E= 3.829297D+00
MO Center= 1.0D+00, 6.2D-01, 1.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.161157 6 C s 192 -5.783275 7 C s
134 -4.886563 5 C s 250 -4.843649 9 C s
136 -4.776424 5 C py 221 3.677032 8 C s
165 -3.289995 6 C py 135 -3.240954 5 C px
280 2.813573 10 C px 254 2.720756 9 C s
Vector 284 Occ=0.000000D+00 E= 3.849275D+00
MO Center= 1.4D+00, 4.6D-01, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.053395 5 C s 192 7.003581 7 C s
221 -5.512691 8 C s 163 -5.439351 6 C s
279 -3.863622 10 C s 227 3.757861 8 C py
194 -3.089698 7 C py 281 -3.092040 10 C py
223 -2.979386 8 C py 168 -2.737294 6 C px
Vector 285 Occ=0.000000D+00 E= 3.865490D+00
MO Center= 1.3D+00, 7.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.056315 7 C s 163 -8.351054 6 C s
279 -8.015373 10 C s 221 -7.768542 8 C s
134 7.077599 5 C s 250 6.374166 9 C s
135 5.139418 5 C px 281 -3.802946 10 C py
194 -3.404218 7 C py 165 2.951678 6 C py
Vector 286 Occ=0.000000D+00 E= 3.876542D+00
MO Center= 4.3D-01, 4.6D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.196867 7 C s 279 -9.185296 10 C s
51 7.411396 2 C s 250 7.190155 9 C s
163 -6.217706 6 C s 221 -6.178230 8 C s
134 5.621066 5 C s 225 -5.501836 8 C s
135 4.476272 5 C px 139 3.645969 5 C px
Vector 287 Occ=0.000000D+00 E= 3.916490D+00
MO Center= 1.1D+00, 4.6D-01, -9.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 4.709888 8 C s 76 -4.250537 3 C s
254 4.179378 9 C s 135 -4.079711 5 C px
192 -4.021486 7 C s 250 -3.837801 9 C s
163 3.320243 6 C s 279 3.217398 10 C s
275 -2.944341 10 C s 77 -2.682448 3 C px
Vector 288 Occ=0.000000D+00 E= 3.925738D+00
MO Center= 1.3D+00, 4.3D-01, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 3.666608 8 C s 135 -3.283040 5 C px
192 -3.251357 7 C s 163 3.153481 6 C s
279 3.032456 10 C s 254 2.948499 9 C s
76 -2.781387 3 C s 250 -2.696880 9 C s
196 -2.333201 7 C s 51 -2.263528 2 C s
Vector 289 Occ=0.000000D+00 E= 3.955787D+00
MO Center= 9.0D-01, 5.0D-01, 6.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.436090 7 C s 163 -4.584066 6 C s
192 3.802232 7 C s 254 -3.435132 9 C s
76 3.163144 3 C s 47 -2.691047 2 C s
135 2.253590 5 C px 236 -2.230611 8 C dxy
168 -2.113534 6 C px 238 2.104029 8 C dyy
Vector 290 Occ=0.000000D+00 E= 3.999007D+00
MO Center= 6.9D-01, 3.6D-01, 2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.571164 10 C dyy 350 -4.084502 16 H s
135 -3.806920 5 C px 225 -3.268432 8 C s
149 3.183325 5 C dxy 340 2.833026 15 H s
51 -2.756914 2 C s 91 2.621265 3 C dxy
265 2.630558 9 C dxy 267 -2.424199 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019188D+00
MO Center= 1.1D-01, 3.3D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.051636 8 C s 196 4.431169 7 C s
168 -4.169586 6 C px 279 -4.074675 10 C s
135 3.890642 5 C px 265 3.864001 9 C dxy
294 3.680393 10 C dxy 350 -3.583597 16 H s
134 3.249432 5 C s 340 3.262449 15 H s
Vector 292 Occ=0.000000D+00 E= 4.057852D+00
MO Center= -6.1D-01, -9.2D-01, 9.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.936063 9 C s 77 -2.589797 3 C px
105 -2.514368 4 O s 80 -2.501414 3 C s
135 -2.141856 5 C px 139 -2.108580 5 C px
167 1.982723 6 C s 284 -1.886773 10 C px
140 1.700048 5 C py 255 -1.663980 9 C px
Vector 293 Occ=0.000000D+00 E= 4.103240D+00
MO Center= 1.9D+00, -4.1D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.853045 3 C s 294 -2.949064 10 C dxy
192 2.339774 7 C s 265 -2.111426 9 C dxy
284 2.002470 10 C px 51 -1.958299 2 C s
350 1.766769 16 H s 151 -1.733610 5 C dyy
138 1.656866 5 C s 225 -1.577466 8 C s
Vector 294 Occ=0.000000D+00 E= 4.114790D+00
MO Center= 1.2D+00, -1.3D-01, 6.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.425440 10 C dxy 265 3.333043 9 C dxy
254 -2.867501 9 C s 192 -2.841599 7 C s
196 2.604952 7 C s 350 -2.044562 16 H s
238 -1.958443 8 C dyy 178 -1.829237 6 C dxy
151 1.778977 5 C dyy 167 -1.683806 6 C s
Vector 295 Occ=0.000000D+00 E= 4.125287D+00
MO Center= 1.1D+00, 4.0D-01, -6.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.291634 6 C px 227 -4.297473 8 C py
283 -3.679747 10 C s 136 -3.467927 5 C py
255 -3.433696 9 C px 197 3.408314 7 C px
167 3.190994 6 C s 284 -3.144535 10 C px
149 -3.108599 5 C dxy 236 -2.464017 8 C dxy
Vector 296 Occ=0.000000D+00 E= 4.147285D+00
MO Center= 4.8D-01, -3.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.411605 3 C s 254 -3.420804 9 C s
51 -2.646398 2 C s 76 2.599647 3 C s
134 -2.569664 5 C s 284 1.740641 10 C px
138 1.538319 5 C s 77 1.488575 3 C px
140 -1.480566 5 C py 139 1.300577 5 C px
Vector 297 Occ=0.000000D+00 E= 4.159986D+00
MO Center= 2.6D+00, -4.0D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.714516 3 C s 51 -1.479986 2 C s
134 -1.486163 5 C s 80 1.422570 3 C s
254 -1.315121 9 C s 284 0.850281 10 C px
250 0.773992 9 C s 192 0.740395 7 C s
335 0.715412 14 H pz 345 -0.707352 15 H pz
Vector 298 Occ=0.000000D+00 E= 4.169527D+00
MO Center= 7.6D-01, 2.0D+00, 9.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.558438 2 C s 134 1.215499 5 C s
136 -1.160916 5 C py 279 -1.156105 10 C s
325 1.013207 13 H pz 47 0.909037 2 C s
328 -0.896759 13 H pz 225 -0.823786 8 C s
82 0.799513 3 C py 168 0.775877 6 C px
Vector 299 Occ=0.000000D+00 E= 4.183580D+00
MO Center= -4.9D-01, -1.7D-01, 7.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.975308 5 C s 51 4.951797 2 C s
279 -4.953749 10 C s 76 -3.819470 3 C s
281 -2.208244 10 C py 163 -2.167987 6 C s
275 2.090989 10 C s 80 -2.020957 3 C s
130 -1.860089 5 C s 192 1.755127 7 C s
Vector 300 Occ=0.000000D+00 E= 4.219358D+00
MO Center= -1.1D+00, -5.7D-01, 1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.310390 5 C s 279 -3.384775 10 C s
192 2.733123 7 C s 76 -2.496244 3 C s
221 -2.263492 8 C s 275 2.016767 10 C s
130 -1.956253 5 C s 250 1.825908 9 C s
91 1.608778 3 C dxy 151 -1.504256 5 C dyy
Vector 301 Occ=0.000000D+00 E= 4.235096D+00
MO Center= 9.4D-01, 5.1D-01, 1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.381896 2 C s 196 -4.096147 7 C s
149 -3.583211 5 C dxy 279 3.177975 10 C s
168 2.793464 6 C px 235 2.568890 8 C dxx
330 -2.511205 14 H s 163 -2.495332 6 C s
221 -2.496245 8 C s 217 2.137574 8 C s
Vector 302 Occ=0.000000D+00 E= 4.241869D+00
MO Center= 7.2D-01, 2.7D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.126846 8 C s 192 -4.189377 7 C s
217 -3.797486 8 C s 225 -3.608302 8 C s
235 -3.423806 8 C dxx 330 3.406473 14 H s
267 2.646202 9 C dyy 246 2.577532 9 C s
254 2.541343 9 C s 178 -2.243584 6 C dxy
Vector 303 Occ=0.000000D+00 E= 4.246509D+00
MO Center= 1.3D+00, 1.5D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.015228 6 C s 250 -4.390757 9 C s
134 -4.143515 5 C s 265 -3.288338 9 C dxy
340 -3.289309 15 H s 51 2.794728 2 C s
246 2.661157 9 C s 221 2.147718 8 C s
159 -2.119427 6 C s 192 -2.098876 7 C s
Vector 304 Occ=0.000000D+00 E= 4.279270D+00
MO Center= 1.1D+00, 7.3D-02, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.953042 10 C s 163 4.083210 6 C s
134 -3.599352 5 C s 148 3.432956 5 C dxx
51 3.091863 2 C s 130 3.022527 5 C s
254 -2.434945 9 C s 159 -2.408275 6 C s
180 -2.306537 6 C dyy 265 2.228921 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.293910D+00
MO Center= 5.3D-01, 4.5D-02, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.095802 5 C s 279 -6.567201 10 C s
250 5.219753 9 C s 76 -3.005909 3 C s
320 2.827475 13 H s 139 -2.681161 5 C px
330 -2.296968 14 H s 51 -2.251053 2 C s
130 -2.254529 5 C s 196 2.243670 7 C s
Vector 306 Occ=0.000000D+00 E= 4.324692D+00
MO Center= -1.5D-01, -4.4D-01, 6.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.275494 10 C s 250 -3.807480 9 C s
51 3.061614 2 C s 47 2.576795 2 C s
221 2.359733 8 C s 296 -2.287455 10 C dyy
254 2.229998 9 C s 275 -2.240212 10 C s
168 2.130128 6 C px 134 -1.977049 5 C s
Vector 307 Occ=0.000000D+00 E= 4.354814D+00
MO Center= 1.6D+00, 2.9D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.265232 9 C s 279 -6.991347 10 C s
192 4.336443 7 C s 196 -3.946533 7 C s
221 -3.792035 8 C s 251 -2.903862 9 C px
148 2.867432 5 C dxx 340 2.728814 15 H s
164 -2.702103 6 C px 246 -2.675566 9 C s
Vector 308 Occ=0.000000D+00 E= 4.368494D+00
MO Center= 1.0D+00, 2.8D-01, 6.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.158984 8 C s 279 -5.077152 10 C s
350 -4.932630 16 H s 250 4.892149 9 C s
275 4.382480 10 C s 192 4.189549 7 C s
296 4.122630 10 C dyy 159 3.754558 6 C s
196 -3.701748 7 C s 283 -3.492139 10 C s
Vector 309 Occ=0.000000D+00 E= 4.427270D+00
MO Center= 2.9D+00, 4.6D-01, -6.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.996887 8 C s 250 -5.117581 9 C s
223 -4.304843 8 C py 252 -4.108264 9 C py
225 -3.749954 8 C s 283 3.440607 10 C s
281 2.930247 10 C py 265 2.855051 9 C dxy
255 2.828235 9 C px 227 2.769966 8 C py
Vector 310 Occ=0.000000D+00 E= 4.485034D+00
MO Center= 1.6D+00, -3.0D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.941000 9 C s 246 -3.513481 9 C s
196 3.205069 7 C s 238 2.953030 8 C dyy
264 -2.907838 9 C dxx 275 2.909320 10 C s
47 2.604102 2 C s 134 -2.573364 5 C s
217 2.441834 8 C s 280 -2.453685 10 C px
Vector 311 Occ=0.000000D+00 E= 4.520798D+00
MO Center= 1.4D+00, 4.5D-01, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.332286 5 C py 280 -5.962693 10 C px
163 -5.262093 6 C s 223 -5.131542 8 C py
227 5.023195 8 C py 164 4.414416 6 C px
251 -4.371177 9 C px 165 4.275802 6 C py
168 -4.143060 6 C px 167 -3.838688 6 C s
Vector 312 Occ=0.000000D+00 E= 4.553573D+00
MO Center= 1.5D+00, 3.4D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.817126 10 C dxy 350 -6.791888 16 H s
265 6.206663 9 C dxy 340 6.215244 15 H s
196 -5.258262 7 C s 254 4.944764 9 C s
279 4.811272 10 C s 296 4.590315 10 C dyy
192 4.123294 7 C s 267 -3.629298 9 C dyy
Vector 313 Occ=0.000000D+00 E= 4.632823D+00
MO Center= 1.0D+00, 4.0D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.419524 5 C s 151 -5.595446 5 C dyy
340 4.927524 15 H s 246 -4.441975 9 C s
130 -4.205476 5 C s 163 -4.154540 6 C s
275 4.069564 10 C s 267 -3.989966 9 C dyy
293 3.863424 10 C dxx 178 3.782696 6 C dxy
Vector 314 Occ=0.000000D+00 E= 4.707071D+00
MO Center= -1.8D+00, -1.4D+00, -7.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.389575 1 Cl s 5 5.942956 1 Cl s
51 -5.075249 2 C s 32 -4.277880 1 Cl dxx
35 -4.248324 1 Cl dyy 37 -4.222382 1 Cl dzz
4 -3.481496 1 Cl s 254 3.185596 9 C s
283 3.002214 10 C s 26 -2.956892 1 Cl dxx
Vector 315 Occ=0.000000D+00 E= 4.723231D+00
MO Center= 1.8D-01, 1.6D-01, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.931831 2 C s 76 5.759164 3 C s
80 -5.019557 3 C s 178 4.350842 6 C dxy
330 -3.993334 14 H s 163 -3.865849 6 C s
320 3.790714 13 H s 148 3.771710 5 C dxx
225 -3.435348 8 C s 254 3.337678 9 C s
Vector 316 Occ=0.000000D+00 E= 4.844190D+00
MO Center= 1.9D+00, -2.8D-02, -3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.392725 5 C px 250 3.334508 9 C s
80 3.117159 3 C s 178 2.949043 6 C dxy
320 2.955189 13 H s 138 2.888351 5 C s
163 -2.606284 6 C s 254 -2.261710 9 C s
196 -2.067945 7 C s 255 1.699836 9 C px
Vector 317 Occ=0.000000D+00 E= 4.860329D+00
MO Center= -2.5D-01, -3.1D-01, 6.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.274567 2 C s 279 3.160731 10 C s
294 2.563410 10 C dxy 350 -2.420244 16 H s
330 2.334752 14 H s 192 -2.248385 7 C s
167 -2.234734 6 C s 163 1.965834 6 C s
22 -1.923769 1 Cl s 81 1.884707 3 C px
Vector 318 Occ=0.000000D+00 E= 4.986981D+00
MO Center= 1.5D+00, 7.1D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.383508 2 C s 134 -3.453145 5 C s
139 2.595539 5 C px 178 -2.571729 6 C dxy
151 2.498020 5 C dyy 254 -2.440110 9 C s
225 2.196630 8 C s 279 1.995414 10 C s
221 1.979080 8 C s 167 -1.906581 6 C s
Vector 319 Occ=0.000000D+00 E= 5.109495D+00
MO Center= 9.0D-01, 3.5D-01, -7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.872500 3 C s 138 3.860204 5 C s
139 3.763025 5 C px 225 3.274926 8 C s
196 -3.175513 7 C s 254 -2.597780 9 C s
131 -1.881573 5 C px 51 -1.688550 2 C s
285 -1.669364 10 C py 169 1.438464 6 C py
Vector 320 Occ=0.000000D+00 E= 5.208134D+00
MO Center= -1.5D+00, 1.7D-01, 9.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.270663 3 C pz 91 1.234054 3 C dxy
51 1.169307 2 C s 139 1.098804 5 C px
80 1.073642 3 C s 81 1.071780 3 C px
53 1.052453 2 C py 255 1.012026 9 C px
104 1.004760 4 O pz 57 0.976357 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.220923D+00
MO Center= 8.6D-01, 1.5D+00, -6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.894100 8 C s 168 2.651513 6 C px
254 2.424113 9 C s 226 1.985003 8 C px
140 1.938442 5 C py 167 1.710587 6 C s
189 -1.452218 7 C px 80 -1.354463 3 C s
322 1.305296 13 H s 196 -1.214653 7 C s
Vector 322 Occ=0.000000D+00 E= 5.247092D+00
MO Center= 1.9D+00, 2.8D-01, -3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.785155 5 C dxy 267 1.725264 9 C dyy
350 1.613822 16 H s 132 1.436988 5 C py
161 1.421455 6 C py 217 -1.394772 8 C s
218 1.372007 8 C px 246 1.360573 9 C s
277 1.341399 10 C py 294 -1.261678 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262448D+00
MO Center= -6.5D-01, 7.6D-01, 5.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.052963 2 C s 225 1.637494 8 C s
283 -1.639250 10 C s 149 -1.463472 5 C dxy
80 -1.427714 3 C s 136 -1.398384 5 C py
91 -1.202126 3 C dxy 280 1.196410 10 C px
284 -1.129640 10 C px 169 1.108250 6 C py
Vector 324 Occ=0.000000D+00 E= 5.321211D+00
MO Center= 1.8D+00, -8.2D-01, -3.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.364821 10 C dxy 265 3.300152 9 C dxy
296 2.822004 10 C dyy 340 2.709525 15 H s
350 -2.718407 16 H s 267 -2.569569 9 C dyy
246 -2.437580 9 C s 275 2.297279 10 C s
196 -2.149966 7 C s 76 -2.014078 3 C s
Vector 325 Occ=0.000000D+00 E= 5.373123D+00
MO Center= 1.5D+00, 4.7D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.866374 5 C dxy 276 -2.442521 10 C px
51 -2.360171 2 C s 227 2.276549 8 C py
247 -2.234555 9 C px 283 2.200093 10 C s
132 2.145608 5 C py 219 -2.118332 8 C py
236 1.937810 8 C dxy 255 1.824937 9 C px
Vector 326 Occ=0.000000D+00 E= 5.551240D+00
MO Center= -1.2D+00, 1.1D+00, 3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -3.626671 5 C dxy 47 3.320214 2 C s
135 2.879973 5 C px 77 2.839804 3 C px
167 2.588730 6 C s 196 -2.122809 7 C s
51 -2.073329 2 C s 134 -1.980163 5 C s
296 -1.945564 10 C dyy 91 -1.859486 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.379489D+00
MO Center= -1.5D+00, 1.3D+00, 3.7D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.483698 3 C dxy 73 2.093045 3 C px
74 -1.965637 3 C py 103 -1.865863 4 O py
151 1.864949 5 C dyy 163 1.849373 6 C s
294 1.666355 10 C dxy 72 -1.557363 3 C s
93 -1.487278 3 C dyy 102 1.482957 4 O px
Vector 328 Occ=0.000000D+00 E= 6.956030D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.529348 2 C s 225 -1.377354 8 C s
115 1.273220 4 O dxz 196 1.275194 7 C s
284 1.225335 10 C px 167 -0.985580 6 C s
117 0.853124 4 O dyz 283 0.794546 10 C s
138 -0.699981 5 C s 121 -0.679959 4 O dxz
Vector 329 Occ=0.000000D+00 E= 7.020084D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.723387 2 C s 139 1.400861 5 C px
91 -1.276007 3 C dxy 80 1.254785 3 C s
138 1.250031 5 C s 196 -1.228965 7 C s
254 -1.219520 9 C s 47 -1.106133 2 C s
283 -1.055557 10 C s 169 1.030379 6 C py
Vector 330 Occ=0.000000D+00 E= 7.193159D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.384335 4 O dyz 115 -1.174444 4 O dxz
123 -1.027647 4 O dyz 134 -0.881708 5 C s
121 0.867722 4 O dxz 136 0.863631 5 C py
279 0.655471 10 C s 94 -0.650545 3 C dyz
92 0.556929 3 C dxz 151 0.556338 5 C dyy
Vector 331 Occ=0.000000D+00 E= 7.404488D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.525632 5 C dxy 80 1.380155 3 C s
91 1.247652 3 C dxy 93 1.251723 3 C dyy
105 -1.238622 4 O s 279 -1.239968 10 C s
138 1.170306 5 C s 106 -1.141490 4 O px
47 1.123801 2 C s 94 -1.102093 3 C dyz
Vector 332 Occ=0.000000D+00 E= 7.457956D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.254116 4 O s 134 -3.009636 5 C s
78 -2.765372 3 C py 47 -2.745149 2 C s
279 2.675548 10 C s 90 -2.516624 3 C dxx
51 -2.403912 2 C s 107 -2.388849 4 O py
93 -2.110791 3 C dyy 76 1.861202 3 C s
Vector 333 Occ=0.000000D+00 E= 8.749455D+00
MO Center= 1.8D+00, 2.9D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.592326 9 C s 275 3.292706 10 C s
217 2.948165 8 C s 130 2.830748 5 C s
159 2.499845 6 C s 279 2.425898 10 C s
188 2.370148 7 C s 250 2.267788 9 C s
80 -2.234789 3 C s 134 2.236579 5 C s
Vector 334 Occ=0.000000D+00 E= 8.872267D+00
MO Center= 8.5D-01, 3.7D-01, 1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.856835 2 C s 130 -3.457955 5 C s
159 -3.269657 6 C s 246 3.120124 9 C s
250 2.597931 9 C s 134 -2.568030 5 C s
225 2.412200 8 C s 76 -2.335303 3 C s
43 2.265377 2 C s 163 -2.148361 6 C s
Vector 335 Occ=0.000000D+00 E= 8.875945D+00
MO Center= 1.7D+00, 8.1D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.579798 7 C s 275 -3.413658 10 C s
221 2.651147 8 C s 217 2.365317 8 C s
163 2.289307 6 C s 192 2.167414 7 C s
130 -2.054993 5 C s 159 2.059700 6 C s
134 -2.016436 5 C s 47 1.946158 2 C s
Vector 336 Occ=0.000000D+00 E= 8.900431D+00
MO Center= -8.4D-01, -4.6D-01, 7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.349320 2 C s 43 5.108156 2 C s
55 -2.841699 2 C dxx 58 -2.824961 2 C dyy
60 -2.835254 2 C dzz 66 -2.672123 2 C dzz
61 -2.656023 2 C dxx 64 -2.622710 2 C dyy
254 2.086015 9 C s 221 -1.943431 8 C s
Vector 337 Occ=0.000000D+00 E= 8.987573D+00
MO Center= -5.5D-01, 5.2D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.940736 3 C s 72 5.535791 3 C s
87 -2.811293 3 C dyy 89 -2.788256 3 C dzz
84 -2.771465 3 C dxx 93 -2.593752 3 C dyy
90 -2.350582 3 C dxx 95 -2.346785 3 C dzz
51 -2.187486 2 C s 275 -1.750453 10 C s
Vector 338 Occ=0.000000D+00 E= 9.095554D+00
MO Center= 1.6D+00, 4.9D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.857146 7 C s 279 -6.496700 10 C s
192 -4.574825 7 C s 225 -4.233556 8 C s
134 3.899165 5 C s 188 -3.399535 7 C s
250 3.358055 9 C s 254 -3.201538 9 C s
76 -3.084020 3 C s 275 -3.012515 10 C s
Vector 339 Occ=0.000000D+00 E= 9.120443D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.981316 8 C s 250 5.366983 9 C s
221 -5.218514 8 C s 254 -5.039753 9 C s
163 4.864233 6 C s 134 -4.591728 5 C s
283 -3.656548 10 C s 167 -3.450134 6 C s
168 -3.153239 6 C px 139 3.089180 5 C px
Vector 340 Occ=0.000000D+00 E= 9.220345D+00
MO Center= 1.8D+00, 8.4D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.954758 7 C s 163 6.495556 6 C s
221 6.017472 8 C s 134 -5.800337 5 C s
250 -5.698623 9 C s 279 5.503651 10 C s
196 3.593458 7 C s 225 -3.416482 8 C s
188 -2.876774 7 C s 51 2.484617 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446152D+01
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.472333 1 Cl s 5 4.840737 1 Cl s
3 -3.142815 1 Cl s 26 -2.644009 1 Cl dxx
29 -2.644614 1 Cl dyy 31 -2.643560 1 Cl dzz
51 -2.498013 2 C s 32 -2.132620 1 Cl dxx
35 -2.128882 1 Cl dyy 37 -2.130504 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793549D+01
MO Center= -1.7D+00, 1.5D+00, 3.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.585206 4 O s 105 7.296598 4 O s
113 -3.320577 4 O dxx 116 -3.321403 4 O dyy
118 -3.316978 4 O dzz 124 -2.828251 4 O dzz
80 2.780030 3 C s 119 -2.788055 4 O dxx
122 -2.769977 4 O dyy 51 2.249661 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609673D+01
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.627071 1 Cl py 8 2.605542 1 Cl py
12 -2.094289 1 Cl pz 9 -2.077264 1 Cl pz
14 -1.870837 1 Cl py 15 1.493543 1 Cl pz
196 1.495453 7 C s 80 1.429346 3 C s
254 -1.360638 9 C s 284 1.358620 10 C px
Vector 344 Occ=0.000000D+00 E= 2.621701D+01
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.816301 1 Cl px 7 2.796153 1 Cl px
13 -2.022253 1 Cl px 12 -1.914011 1 Cl pz
9 -1.900651 1 Cl pz 15 1.378658 1 Cl pz
196 -1.334521 7 C s 284 -1.236388 10 C px
255 -1.144950 9 C px 16 1.128299 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.730298D+01
MO Center= -2.3D+00, -1.8D+00, -1.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.998553 2 C s 8 -2.225583 1 Cl py
11 -2.219110 1 Cl py 9 -2.050942 1 Cl pz
12 -2.044685 1 Cl pz 7 -1.907525 1 Cl px
10 -1.902346 1 Cl px 14 1.739645 1 Cl py
15 1.606683 1 Cl pz 13 1.486092 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458961D+01
MO Center= 1.7D+00, 6.6D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.446902 7 C s 254 3.240406 9 C s
279 3.184122 10 C s 196 -2.969089 7 C s
80 -2.881675 3 C s 47 2.832416 2 C s
246 2.826328 9 C s 192 2.780575 7 C s
184 -2.328549 7 C s 159 2.249335 6 C s
Vector 347 Occ=0.000000D+00 E= 3.525751D+01
MO Center= -1.1D+00, -5.6D-01, 8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.955983 2 C s 43 4.670501 2 C s
39 -4.190443 2 C s 61 -3.028900 2 C dxx
64 -3.013961 2 C dyy 66 -2.994939 2 C dzz
58 -2.573566 2 C dyy 60 -2.582063 2 C dzz
55 -2.560199 2 C dxx 225 2.545779 8 C s
Vector 348 Occ=0.000000D+00 E= 3.569626D+01
MO Center= 1.5D+00, 7.1D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.062460 3 C s 221 -5.080489 8 C s
225 3.713902 8 C s 217 -3.411601 8 C s
163 3.141492 6 C s 47 -2.922134 2 C s
213 2.610844 8 C s 192 2.551479 7 C s
159 2.483632 6 C s 246 -2.325930 9 C s
Vector 349 Occ=0.000000D+00 E= 3.583681D+01
MO Center= 1.9D+00, 6.9D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.593437 7 C s 250 6.351036 9 C s
254 -4.884316 9 C s 192 -4.809295 7 C s
188 -3.946682 7 C s 140 -3.738351 5 C py
279 -3.506600 10 C s 168 -3.399562 6 C px
76 2.796800 3 C s 184 2.788931 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593772D+01
MO Center= 1.2D+00, 3.6D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.246412 7 C s 225 -6.001078 8 C s
279 -5.617854 10 C s 76 -4.322739 3 C s
221 4.204140 8 C s 163 3.682309 6 C s
275 -3.426339 10 C s 159 3.315417 6 C s
283 3.217164 10 C s 138 -3.185920 5 C s
Vector 351 Occ=0.000000D+00 E= 3.615381D+01
MO Center= 7.5D-01, 7.0D-01, -2.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.307826 8 C s 221 -5.199567 8 C s
163 4.371445 6 C s 250 4.236139 9 C s
76 -4.169029 3 C s 254 -4.175531 9 C s
283 -4.022589 10 C s 72 -3.639890 3 C s
134 -3.359637 5 C s 80 3.312311 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625773D+01
MO Center= 6.9D-01, 2.2D-01, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.652137 5 C s 225 -4.598966 8 C s
76 -4.131154 3 C s 130 4.004200 5 C s
275 3.581008 10 C s 126 -3.152261 5 C s
151 -2.801531 5 C dyy 250 -2.386243 9 C s
168 2.338646 6 C px 254 2.340742 9 C s
Vector 353 Occ=0.000000D+00 E= 3.650703D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.268385 6 C s 134 -5.621252 5 C s
192 -5.464842 7 C s 279 5.178642 10 C s
221 5.081209 8 C s 250 -5.026956 9 C s
76 4.019974 3 C s 196 3.354251 7 C s
275 3.139529 10 C s 225 -3.053943 8 C s
Vector 354 Occ=0.000000D+00 E= 6.750379D+01
MO Center= -1.8D+00, 1.5D+00, 3.5D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.372552 4 O s 101 5.185225 4 O s
97 -4.359062 4 O s 80 3.170028 3 C s
96 2.717207 4 O s 124 -2.583038 4 O dzz
119 -2.559982 4 O dxx 122 -2.550888 4 O dyy
254 -2.554291 9 C s 51 2.501994 2 C s
Vector 355 Occ=0.000000D+00 E= 2.212343D+02
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979155 1 Cl s 3 -1.766807 1 Cl s
1 -1.555305 1 Cl s 6 1.229928 1 Cl s
5 1.081614 1 Cl s 4 0.775394 1 Cl s
26 -0.625196 1 Cl dxx 29 -0.625293 1 Cl dyy
31 -0.625061 1 Cl dzz 51 -0.584266 2 C s
center of mass
--------------
x = -0.10178709 y = -0.01288396 z = -0.01272313
moments of inertia (a.u.)
------------------
1125.166301407018 -706.778709554879 330.903029488583
-706.778709554879 2316.070263114227 11.104198188761
330.903029488583 11.104198188761 3172.217485937341
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.967066 -0.551324 -0.551324 -0.864417
1 0 1 0 -2.902651 -1.041615 -1.041615 -0.819420
1 0 0 1 0.958316 0.095828 0.095828 0.766660
2 2 0 0 -77.329293 -608.958128 -608.958128 1140.586964
2 1 1 0 -13.171027 -180.007052 -180.007052 346.843077
2 1 0 1 1.917833 94.263276 94.263276 -186.608718
2 0 2 0 -70.297634 -292.580297 -292.580297 514.862960
2 0 1 1 1.605975 5.452249 5.452249 -9.298523
2 0 0 2 -52.414937 -66.184460 -66.184460 79.953982
Line search:
step= 1.00 grad=-2.5D-04 hess= 6.8D-05 energy= -844.005366 mode=downhill
new step= 1.82 predicted energy= -844.005412
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 Cl 17.0000 -2.37479827 -1.82821038 -0.14075123
2 C 6.0000 -1.57806268 -0.73047496 1.08919879
3 C 6.0000 -0.98998732 0.53802905 0.43601979
4 O 8.0000 -1.73825547 1.50142126 0.36360019
5 C 6.0000 0.41829314 0.53775921 0.04169756
6 C 6.0000 1.10803667 1.76574104 -0.08646161
7 C 6.0000 2.46435052 1.89543607 -0.44754005
8 C 6.0000 3.09135093 0.64878103 -0.66536619
9 C 6.0000 2.46429892 -0.59658106 -0.51671560
10 C 6.0000 1.12487360 -0.66463568 -0.16612461
11 H 1.0000 -0.84028058 -1.33794068 1.59931143
12 H 1.0000 -2.37157274 -0.42593019 1.76367459
13 H 1.0000 0.51797111 2.65000035 0.14345315
14 H 1.0000 4.13501008 0.62550081 -0.98564871
15 H 1.0000 3.01571767 -1.51382337 -0.70550263
16 H 1.0000 0.62970454 -1.62418719 -0.09226956
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.8139808199
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.0811906491 -0.6240978506 0.6562967424
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11749E-06
Largest S eigenvalue : 4.71089E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 2.72D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 1856.9
Time prior to 1st pass: 1857.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0053026760 -1.37D+03 4.66D-04 5.77D-04 1883.1
d= 0,ls=0.0,diis 2 -844.0054094023 -1.07D-04 1.01D-04 2.06D-05 1908.9
d= 0,ls=0.0,diis 3 -844.0054092870 1.15D-07 5.22D-05 3.02D-05 1934.9
d= 0,ls=0.0,diis 4 -844.0054130793 -3.79D-06 2.31D-05 1.87D-06 1960.9
d= 0,ls=0.0,diis 5 -844.0054133089 -2.30D-07 6.19D-06 6.07D-07 1986.9
Total DFT energy = -844.005413308905
One electron energy = -2220.195761400268
Coulomb energy = 928.051891280777
Exchange-Corr. energy = -82.675524009315
Nuclear repulsion energy = 530.813980819901
Numeric. integr. density = 79.999955153173
Total iterative time = 129.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014428D+02
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898916D+01
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552671 4 O s 97 0.463356 4 O s
105 0.041051 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013892D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452962 3 C s
76 0.065689 3 C s 72 0.031487 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012665D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565205 2 C s 39 0.453227 2 C s
47 0.072950 2 C s 43 0.027255 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003779D+01
MO Center= 6.4D-01, 1.7D-01, -2.2D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.470222 5 C s 126 0.376551 5 C s
270 0.313296 10 C s 271 0.250957 10 C s
134 0.045283 5 C s 130 0.029919 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003723D+01
MO Center= 9.1D-01, -2.9D-01, -1.0D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.469902 10 C s 271 0.376425 10 C s
125 -0.313542 5 C s 126 -0.251133 5 C s
279 0.042082 10 C s 196 -0.039165 7 C s
225 0.033154 8 C s 134 -0.032598 5 C s
275 0.030094 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002946D+01
MO Center= 2.5D+00, -6.0D-01, -5.2D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564625 9 C s 242 0.452438 9 C s
250 0.059198 9 C s 225 0.035292 8 C s
246 0.033975 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001636D+01
MO Center= 3.1D+00, 6.5D-01, -6.7D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565058 8 C s 213 0.452828 8 C s
221 0.066206 8 C s 225 -0.055211 8 C s
217 0.031517 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001327D+01
MO Center= 1.1D+00, 1.8D+00, -8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565155 6 C s 155 0.452840 6 C s
163 0.056928 6 C s 159 0.034327 6 C s
167 -0.027446 6 C s 254 -0.026881 9 C s
168 -0.025154 6 C px
Vector 10 Occ=2.000000D+00 E=-9.961597D+00
MO Center= 2.5D+00, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565176 7 C s 184 0.453277 7 C s
196 -0.058864 7 C s 192 0.044202 7 C s
188 0.037701 7 C s 254 0.034457 9 C s
225 0.028174 8 C s
Vector 11 Occ=2.000000D+00 E=-9.356684D+00
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612195 1 Cl s 3 0.500763 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.121040D+00
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.815441 1 Cl pz 8 0.747901 1 Cl py
7 0.545137 1 Cl px 12 0.220503 1 Cl pz
11 0.202241 1 Cl py 10 0.147413 1 Cl px
15 0.035042 1 Cl pz 14 0.032123 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.111508D+00
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.919821 1 Cl pz 8 -0.737762 1 Cl py
7 -0.363770 1 Cl px 12 0.248645 1 Cl pz
11 -0.199433 1 Cl py 10 -0.098337 1 Cl px
15 0.038848 1 Cl pz 14 -0.031143 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.111369D+00
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.045454 1 Cl px 8 -0.646998 1 Cl py
10 0.282607 1 Cl px 11 -0.174895 1 Cl py
9 -0.105489 1 Cl pz 13 0.044127 1 Cl px
12 -0.028516 1 Cl pz 14 -0.027315 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.173225D-01
MO Center= -1.5D+00, 1.2D+00, 4.0D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473594 4 O s 105 0.325048 4 O s
72 0.218540 3 C s 97 -0.162497 4 O s
96 -0.105484 4 O s 68 -0.097230 3 C s
76 0.097645 3 C s 103 -0.089478 4 O py
74 0.074590 3 C py 102 0.067670 4 O px
Vector 16 Occ=2.000000D+00 E=-7.481435D-01
MO Center= -2.1D+00, -1.4D+00, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.586600 1 Cl s 4 -0.328362 1 Cl s
43 0.250250 2 C s 6 0.222886 1 Cl s
3 -0.182180 1 Cl s 2 0.089207 1 Cl s
39 -0.087850 2 C s 101 -0.082417 4 O s
22 0.079767 1 Cl s 105 -0.068949 4 O s
Vector 17 Occ=2.000000D+00 E=-6.997602D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255496 10 C s 130 0.253817 5 C s
246 0.209350 9 C s 159 0.175527 6 C s
217 0.165251 8 C s 5 -0.111082 1 Cl s
188 0.110009 7 C s 134 0.099487 5 C s
126 -0.095701 5 C s 271 -0.094124 10 C s
Vector 18 Occ=2.000000D+00 E=-6.193147D-01
MO Center= 3.0D-01, -9.8D-02, 9.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.254594 1 Cl s 246 0.209984 9 C s
43 -0.201169 2 C s 72 -0.201633 3 C s
217 0.198824 8 C s 130 -0.184494 5 C s
4 -0.142535 1 Cl s 101 0.137531 4 O s
6 0.120915 1 Cl s 105 0.118440 4 O s
Vector 19 Occ=2.000000D+00 E=-5.867108D-01
MO Center= 2.8D-01, 1.0D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.246859 2 C s 159 0.247814 6 C s
5 0.233271 1 Cl s 246 -0.201138 9 C s
130 0.171747 5 C s 4 -0.129762 1 Cl s
6 0.112451 1 Cl s 163 0.101388 6 C s
275 -0.100643 10 C s 51 0.098749 2 C s
Vector 20 Occ=2.000000D+00 E=-5.707340D-01
MO Center= 1.1D+00, 2.4D-01, -7.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.253033 10 C s 188 0.230920 7 C s
217 0.208759 8 C s 43 0.202940 2 C s
159 0.162113 6 C s 5 -0.159992 1 Cl s
279 -0.110745 10 C s 271 0.093770 10 C s
130 -0.090334 5 C s 4 0.088918 1 Cl s
Vector 21 Occ=2.000000D+00 E=-4.820341D-01
MO Center= 6.6D-01, 3.4D-01, 5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.245556 3 C s 217 0.209954 8 C s
159 -0.175044 6 C s 275 -0.151547 10 C s
43 -0.129845 2 C s 131 -0.127487 5 C px
101 -0.115949 4 O s 105 -0.109319 4 O s
73 0.097177 3 C px 76 0.094427 3 C s
Vector 22 Occ=2.000000D+00 E=-4.401034D-01
MO Center= 1.6D+00, 3.5D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.233469 9 C s 188 -0.196718 7 C s
159 0.164077 6 C s 275 -0.160600 10 C s
132 0.138694 5 C py 219 -0.119188 8 C py
340 0.115579 15 H s 250 0.108143 9 C s
217 -0.104578 8 C s 128 0.097622 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014325D-01
MO Center= -3.9D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218193 3 C s 130 -0.171788 5 C s
51 -0.169883 2 C s 105 -0.148318 4 O s
188 0.145465 7 C s 101 -0.143542 4 O s
45 0.135721 2 C py 76 0.123218 3 C s
217 -0.113812 8 C s 103 -0.106982 4 O py
Vector 24 Occ=2.000000D+00 E=-3.797582D-01
MO Center= -1.1D-01, -2.9D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.140283 10 C py 196 -0.133395 7 C s
45 0.131422 2 C py 300 -0.126531 11 H s
350 -0.126170 16 H s 44 -0.123142 2 C px
51 -0.120425 2 C s 167 0.120126 6 C s
131 0.105272 5 C px 254 0.102624 9 C s
Vector 25 Occ=2.000000D+00 E=-3.392709D-01
MO Center= 9.4D-02, -3.3D-01, 3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183792 2 C px 310 -0.144578 12 H s
40 0.129134 2 C px 48 0.121937 2 C px
350 -0.117490 16 H s 309 -0.112854 12 H s
330 -0.113087 14 H s 218 -0.107421 8 C px
16 0.106506 1 Cl px 277 0.102157 10 C py
Vector 26 Occ=2.000000D+00 E=-3.319137D-01
MO Center= -9.3D-01, -1.7D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.199287 1 Cl py 46 -0.180950 2 C pz
51 -0.144827 2 C s 102 -0.141693 4 O px
50 -0.135240 2 C pz 8 -0.129626 1 Cl py
6 -0.128890 1 Cl s 74 -0.127859 3 C py
16 0.122055 1 Cl px 196 -0.121214 7 C s
Vector 27 Occ=2.000000D+00 E=-3.250614D-01
MO Center= -1.2D+00, -7.4D-02, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.203131 1 Cl pz 17 0.154621 1 Cl py
75 -0.138194 3 C pz 102 0.135848 4 O px
45 -0.132297 2 C py 6 -0.130803 1 Cl s
9 -0.131256 1 Cl pz 74 0.116134 3 C py
105 -0.112780 4 O s 44 -0.103961 2 C px
Vector 28 Occ=2.000000D+00 E=-3.022484D-01
MO Center= -7.8D-02, 5.8D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192361 4 O py 105 0.178347 4 O s
73 0.173291 3 C px 188 0.143444 7 C s
99 0.136503 4 O py 107 0.130775 4 O py
69 0.120567 3 C px 101 0.118971 4 O s
131 -0.117134 5 C px 102 -0.095847 4 O px
Vector 29 Occ=2.000000D+00 E=-2.786524D-01
MO Center= 9.4D-01, 2.5D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.174392 9 C px 276 -0.167683 10 C px
225 -0.148798 8 C s 103 -0.135413 4 O py
243 0.124031 9 C px 160 0.123118 6 C px
132 -0.118565 5 C py 272 -0.117929 10 C px
340 0.111383 15 H s 189 -0.102260 7 C px
Vector 30 Occ=2.000000D+00 E=-2.728928D-01
MO Center= 1.6D+00, 5.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.203486 9 C py 161 0.191125 6 C py
219 -0.148666 8 C py 244 0.141694 9 C py
157 0.132964 6 C py 340 -0.125659 15 H s
252 0.119833 9 C py 132 -0.110904 5 C py
320 0.108995 13 H s 215 -0.105684 8 C py
Vector 31 Occ=2.000000D+00 E=-2.562121D-01
MO Center= -9.9D-01, 3.7D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.257825 2 C s 104 -0.233330 4 O pz
108 -0.197941 4 O pz 18 -0.195892 1 Cl pz
75 -0.162257 3 C pz 100 -0.159370 4 O pz
225 -0.129115 8 C s 9 0.124813 1 Cl pz
21 -0.113824 1 Cl pz 71 -0.109623 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342525D-01
MO Center= 1.5D+00, 6.8D-02, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.178686 10 C py 218 0.147108 8 C px
132 -0.143650 5 C py 350 -0.142643 16 H s
161 0.137727 6 C py 330 0.126798 14 H s
273 0.125414 10 C py 349 -0.123045 16 H s
281 0.119302 10 C py 351 -0.105017 16 H s
Vector 33 Occ=2.000000D+00 E=-2.096108D-01
MO Center= 2.6D-01, -2.3D-01, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.238503 1 Cl px 19 0.164657 1 Cl px
278 -0.152194 10 C pz 7 -0.149196 1 Cl px
17 -0.149071 1 Cl py 249 -0.137578 9 C pz
196 0.127035 7 C s 133 -0.119776 5 C pz
104 0.118687 4 O pz 282 -0.116351 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.083047D-01
MO Center= -2.1D+00, -1.3D+00, -2.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.372096 1 Cl pz 80 -0.357790 3 C s
17 0.341008 1 Cl py 51 0.310925 2 C s
254 0.277119 9 C s 21 -0.257008 1 Cl pz
82 0.235064 3 C py 9 0.231698 1 Cl pz
20 0.230732 1 Cl py 284 -0.219248 10 C px
Vector 35 Occ=2.000000D+00 E=-1.988686D-01
MO Center= -1.2D+00, -1.1D+00, -2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.395369 1 Cl px 284 0.370926 10 C px
80 0.305834 3 C s 255 0.294302 9 C px
19 0.280614 1 Cl px 254 -0.279435 9 C s
196 0.262482 7 C s 225 -0.261529 8 C s
167 -0.256095 6 C s 7 -0.246881 1 Cl px
Vector 36 Occ=2.000000D+00 E=-1.783095D-01
MO Center= 2.0D+00, 1.1D+00, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.180238 6 C px 189 -0.169274 7 C px
218 0.157953 8 C px 320 -0.131675 13 H s
156 0.125859 6 C px 185 -0.124413 7 C px
330 0.121250 14 H s 219 -0.117528 8 C py
225 -0.113668 8 C s 214 0.109607 8 C px
Vector 37 Occ=2.000000D+00 E=-1.337839D-01
MO Center= -1.4D+00, 9.0D-01, 3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.265587 4 O px 106 0.256736 4 O px
103 0.205146 4 O py 107 0.195988 4 O py
98 0.184311 4 O px 104 -0.150835 4 O pz
99 0.144008 4 O py 108 -0.143759 4 O pz
196 0.141540 7 C s 77 -0.140455 3 C px
Vector 38 Occ=2.000000D+00 E=-1.054817D-01
MO Center= 1.4D+00, 5.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.208778 5 C pz 249 -0.189687 9 C pz
137 0.177844 5 C pz 220 -0.178373 8 C pz
253 -0.171479 9 C pz 162 0.146552 6 C pz
224 -0.144257 8 C pz 104 -0.138674 4 O pz
129 0.136997 5 C pz 108 -0.131547 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.708655D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.205054 10 C pz 191 0.199957 7 C pz
282 -0.191993 10 C pz 284 -0.183121 10 C px
80 -0.176644 3 C s 162 0.177325 6 C pz
166 0.156132 6 C pz 195 0.156541 7 C pz
255 -0.136333 9 C px 274 -0.136746 10 C pz
Vector 40 Occ=2.000000D+00 E=-6.499379D-03
MO Center= 2.5D+00, 2.0D+00, -4.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.684462 9 C s 80 -0.309866 3 C s
192 0.281031 7 C s 190 0.266765 7 C py
139 -0.254617 5 C px 194 0.245019 7 C py
283 0.245688 10 C s 225 -0.244407 8 C s
188 0.234369 7 C s 196 -0.221885 7 C s
Vector 41 Occ=0.000000D+00 E= 5.556698D-02
MO Center= -8.0D-01, 3.5D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.065531 7 C s 22 -0.937266 1 Cl s
139 -0.637158 5 C px 53 -0.519343 2 C py
352 0.396268 16 H s 225 -0.378103 8 C s
284 0.355122 10 C px 285 0.353772 10 C py
82 -0.337772 3 C py 51 -0.335256 2 C s
Vector 42 Occ=0.000000D+00 E= 8.571689D-02
MO Center= -1.1D+00, -1.5D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.704732 2 C s 225 3.761118 8 C s
312 -2.531367 12 H s 196 -2.453248 7 C s
139 2.328672 5 C px 284 -2.267749 10 C px
302 -2.028822 11 H s 342 -1.948695 15 H s
254 1.813567 9 C s 256 -1.802434 9 C py
Vector 43 Occ=0.000000D+00 E= 9.771834D-02
MO Center= 1.8D+00, -2.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.150531 5 C px 225 4.825269 8 C s
342 -4.731081 15 H s 80 4.051332 3 C s
255 3.838570 9 C px 138 3.440744 5 C s
167 -3.109776 6 C s 254 -2.960026 9 C s
256 -2.587857 9 C py 140 -2.531580 5 C py
Vector 44 Occ=0.000000D+00 E= 1.065654D-01
MO Center= -1.2D+00, -1.4D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.895387 7 C s 22 -3.354000 1 Cl s
51 3.170228 2 C s 352 3.013645 16 H s
284 2.883730 10 C px 312 2.057400 12 H s
254 -2.035070 9 C s 342 -1.802724 15 H s
285 1.744935 10 C py 54 -1.730983 2 C pz
Vector 45 Occ=0.000000D+00 E= 1.160302D-01
MO Center= 9.6D-01, -9.7D-01, 7.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.024215 7 C s 312 -4.024041 12 H s
332 -3.729471 14 H s 352 3.460644 16 H s
302 3.402671 11 H s 285 2.953396 10 C py
226 2.795688 8 C px 52 -2.381616 2 C px
254 -2.326780 9 C s 256 -1.821778 9 C py
Vector 46 Occ=0.000000D+00 E= 1.292098D-01
MO Center= 2.5D+00, -7.3D-01, -4.1D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.408591 3 C s 226 -7.795999 8 C px
225 7.730019 8 C s 332 7.356889 14 H s
138 7.216138 5 C s 51 -6.479865 2 C s
342 -5.515469 15 H s 254 -5.315363 9 C s
196 -4.929343 7 C s 255 4.767875 9 C px
Vector 47 Occ=0.000000D+00 E= 1.327488D-01
MO Center= -2.4D-02, 2.7D+00, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.866059 9 C s 80 -12.355895 3 C s
139 -10.355298 5 C px 322 7.737438 13 H s
196 -7.663213 7 C s 284 -7.691278 10 C px
168 6.406112 6 C px 140 5.736337 5 C py
169 -5.748584 6 C py 81 -5.249779 3 C px
Vector 48 Occ=0.000000D+00 E= 1.423515D-01
MO Center= 1.5D+00, 3.3D-01, -3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.115329 9 C s 80 -3.280540 3 C s
168 2.956616 6 C px 322 2.733690 13 H s
196 -2.641890 7 C s 352 -2.473670 16 H s
140 2.360142 5 C py 225 -2.142463 8 C s
226 2.056351 8 C px 255 -2.064680 9 C px
Vector 49 Occ=0.000000D+00 E= 1.451389D-01
MO Center= 8.2D-01, -8.2D-01, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.663327 16 H s 225 7.105550 8 C s
256 -5.613121 9 C py 342 -5.342711 15 H s
283 -5.083828 10 C s 285 4.844371 10 C py
302 -4.848016 11 H s 168 -3.650119 6 C px
226 -3.510593 8 C px 332 3.522433 14 H s
Vector 50 Occ=0.000000D+00 E= 1.609257D-01
MO Center= -8.7D-01, -1.5D+00, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.211733 8 C s 283 -7.263433 10 C s
256 -5.664829 9 C py 352 5.376148 16 H s
254 -4.508353 9 C s 342 -4.375198 15 H s
285 3.025491 10 C py 22 2.790914 1 Cl s
51 -2.519528 2 C s 167 -2.328254 6 C s
Vector 51 Occ=0.000000D+00 E= 1.636499D-01
MO Center= -9.7D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.065026 2 C s 80 -8.840244 3 C s
82 6.482271 3 C py 283 -5.426596 10 C s
256 -5.258971 9 C py 196 4.990648 7 C s
138 -4.925496 5 C s 285 4.597589 10 C py
53 4.066101 2 C py 322 -3.994346 13 H s
Vector 52 Occ=0.000000D+00 E= 1.672829D-01
MO Center= -1.9D-01, -7.2D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.086834 8 C s 283 -7.964914 10 C s
139 7.848306 5 C px 254 -7.477346 9 C s
51 6.316607 2 C s 138 5.736950 5 C s
196 -5.531108 7 C s 54 -4.575846 2 C pz
80 4.595157 3 C s 167 -4.456648 6 C s
Vector 53 Occ=0.000000D+00 E= 1.773491D-01
MO Center= -1.7D+00, -3.9D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.569317 7 C s 51 -7.293647 2 C s
284 7.034888 10 C px 225 -6.428292 8 C s
168 -5.080905 6 C px 82 -4.476542 3 C py
283 4.181068 10 C s 138 -4.102719 5 C s
139 -4.006749 5 C px 197 -3.457442 7 C px
Vector 54 Occ=0.000000D+00 E= 1.849197D-01
MO Center= 3.4D-02, 2.5D-01, 2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.430008 7 C s 254 -17.993898 9 C s
80 11.828106 3 C s 284 11.092537 10 C px
140 -10.626124 5 C py 168 -9.777512 6 C px
225 -9.411256 8 C s 255 7.681245 9 C px
283 6.744160 10 C s 139 6.284212 5 C px
Vector 55 Occ=0.000000D+00 E= 1.893579D-01
MO Center= -1.6D-01, -2.9D-01, 7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.595356 9 C s 80 -4.571901 3 C s
312 -3.236425 12 H s 139 -3.147500 5 C px
283 2.957476 10 C s 284 -2.825320 10 C px
138 -2.640016 5 C s 81 -2.345345 3 C px
22 1.946933 1 Cl s 167 1.730761 6 C s
Vector 56 Occ=0.000000D+00 E= 1.965724D-01
MO Center= 8.3D-02, -5.3D-01, -6.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 18.606861 5 C px 80 17.184819 3 C s
138 15.198695 5 C s 196 -14.916391 7 C s
254 -14.545853 9 C s 225 14.413835 8 C s
51 10.922534 2 C s 167 -8.893699 6 C s
283 -7.750924 10 C s 285 -7.249587 10 C py
Vector 57 Occ=0.000000D+00 E= 2.040429D-01
MO Center= 1.6D+00, 1.7D-01, 6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 19.029064 7 C s 225 -16.282294 8 C s
284 11.877779 10 C px 283 9.951111 10 C s
254 -7.618650 9 C s 140 -7.512285 5 C py
255 6.880984 9 C px 80 6.321457 3 C s
138 -5.755686 5 C s 168 -5.327706 6 C px
Vector 58 Occ=0.000000D+00 E= 2.088277D-01
MO Center= 1.8D+00, -1.2D+00, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.483774 2 C s 139 11.684360 5 C px
167 -10.096151 6 C s 255 10.065938 9 C px
140 -6.466904 5 C py 342 -6.420734 15 H s
81 6.113663 3 C px 227 6.056479 8 C py
254 -6.049306 9 C s 80 5.751701 3 C s
Vector 59 Occ=0.000000D+00 E= 2.131588D-01
MO Center= 3.3D-01, 6.9D-01, 1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.589989 2 C s 139 13.041551 5 C px
167 -11.588405 6 C s 81 10.513149 3 C px
254 -7.823561 9 C s 284 7.758374 10 C px
255 7.143710 9 C px 83 -7.042053 3 C pz
54 -5.913772 2 C pz 82 5.675874 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172121D-01
MO Center= 4.3D-01, -6.5D-01, 1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.564026 8 C s 51 -19.740079 2 C s
138 15.376290 5 C s 80 11.962723 3 C s
283 -9.064701 10 C s 256 -8.709467 9 C py
196 -7.691048 7 C s 81 -7.409339 3 C px
254 -7.234441 9 C s 226 -6.647476 8 C px
Vector 61 Occ=0.000000D+00 E= 2.193197D-01
MO Center= -8.9D-01, -3.7D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.542412 7 C s 254 -16.566182 9 C s
284 7.331223 10 C px 352 6.516741 16 H s
140 -6.446729 5 C py 283 -5.915678 10 C s
312 5.185423 12 H s 256 -5.011960 9 C py
52 4.788984 2 C px 227 -4.478538 8 C py
Vector 62 Occ=0.000000D+00 E= 2.252871D-01
MO Center= -4.1D-01, 6.2D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.884303 10 C s 284 9.634522 10 C px
256 8.922914 9 C py 225 -8.824541 8 C s
227 8.440014 8 C py 255 7.699094 9 C px
80 6.949756 3 C s 312 6.732828 12 H s
51 -6.065777 2 C s 285 -5.764292 10 C py
Vector 63 Occ=0.000000D+00 E= 2.302017D-01
MO Center= 9.5D-01, -1.4D+00, 7.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.585428 8 C s 256 -12.921428 9 C py
283 -11.360105 10 C s 285 9.746647 10 C py
80 -8.396831 3 C s 51 -7.070852 2 C s
284 -7.086478 10 C px 302 6.967552 11 H s
342 -6.936783 15 H s 227 -6.179007 8 C py
Vector 64 Occ=0.000000D+00 E= 2.361121D-01
MO Center= 1.1D-01, -5.3D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.725157 5 C px 80 13.608269 3 C s
254 -11.654941 9 C s 81 10.796250 3 C px
196 -10.395303 7 C s 285 -10.333633 10 C py
22 9.084979 1 Cl s 255 8.940647 9 C px
167 -8.683116 6 C s 53 8.147826 2 C py
Vector 65 Occ=0.000000D+00 E= 2.440345D-01
MO Center= 1.3D+00, 4.2D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.171098 9 C s 80 -17.895965 3 C s
284 -14.860586 10 C px 196 -13.794899 7 C s
51 10.129909 2 C s 225 9.801416 8 C s
139 -6.611204 5 C px 255 -6.443594 9 C px
168 6.269375 6 C px 226 -6.112011 8 C px
Vector 66 Occ=0.000000D+00 E= 2.467933D-01
MO Center= 1.5D+00, -2.9D-01, 6.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.677839 3 C s 51 -16.972223 2 C s
138 14.536755 5 C s 226 -11.358047 8 C px
225 11.217086 8 C s 254 -10.713372 9 C s
196 -9.315035 7 C s 332 7.483995 14 H s
255 7.323638 9 C px 139 6.610909 5 C px
Vector 67 Occ=0.000000D+00 E= 2.525359D-01
MO Center= 2.3D-01, 1.9D+00, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 32.034017 9 C s 51 -21.910267 2 C s
139 -19.763317 5 C px 80 -16.682880 3 C s
225 -15.294807 8 C s 167 14.876385 6 C s
196 -14.742541 7 C s 168 14.036952 6 C px
140 12.264454 5 C py 283 11.096395 10 C s
Vector 68 Occ=0.000000D+00 E= 2.582683D-01
MO Center= 1.8D+00, 1.1D+00, -3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.393579 2 C s 168 21.617581 6 C px
225 -19.289981 8 C s 81 17.177714 3 C px
197 16.299085 7 C px 82 14.800696 3 C py
196 -12.822603 7 C s 169 12.408588 6 C py
227 -10.063193 8 C py 198 -9.580945 7 C py
Vector 69 Occ=0.000000D+00 E= 2.617341D-01
MO Center= 1.6D+00, 5.3D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.977652 7 C s 168 -6.329492 6 C px
167 -4.676128 6 C s 197 -4.669088 7 C px
169 -4.266324 6 C py 284 4.129441 10 C px
199 3.895604 7 C pz 254 -3.787483 9 C s
228 -3.564204 8 C pz 140 -3.477516 5 C py
Vector 70 Occ=0.000000D+00 E= 2.663416D-01
MO Center= 8.8D-01, 4.2D-01, 8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.811145 9 C s 285 5.605452 10 C py
225 -5.191238 8 C s 80 -4.807014 3 C s
352 4.748544 16 H s 196 -3.946806 7 C s
168 3.792741 6 C px 52 -3.316799 2 C px
256 -3.256148 9 C py 342 -3.221868 15 H s
Vector 71 Occ=0.000000D+00 E= 2.700818D-01
MO Center= 9.7D-01, 9.0D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -7.816232 9 C s 139 7.451767 5 C px
169 7.190148 6 C py 322 -6.506952 13 H s
22 6.463757 1 Cl s 82 5.137920 3 C py
140 -4.951516 5 C py 227 -4.325720 8 C py
168 -3.826805 6 C px 197 3.776401 7 C px
Vector 72 Occ=0.000000D+00 E= 2.739751D-01
MO Center= 8.1D-01, 3.7D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.120714 8 C s 80 -6.787349 3 C s
284 -6.763981 10 C px 283 -5.277440 10 C s
22 4.248213 1 Cl s 196 -4.150369 7 C s
141 3.775892 5 C pz 82 3.656890 3 C py
51 3.171142 2 C s 83 -3.176340 3 C pz
Vector 73 Occ=0.000000D+00 E= 2.787578D-01
MO Center= 2.0D+00, 2.7D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.042121 8 C s 51 -18.356447 2 C s
197 -9.987447 7 C px 168 -9.841410 6 C px
81 -9.178178 3 C px 82 -8.412911 3 C py
352 -8.205915 16 H s 255 -7.158188 9 C px
342 5.859555 15 H s 198 5.049697 7 C py
Vector 74 Occ=0.000000D+00 E= 2.859678D-01
MO Center= 1.2D+00, -5.4D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.403786 3 C s 254 -11.911759 9 C s
51 -9.444754 2 C s 227 -9.038271 8 C py
138 8.829772 5 C s 168 8.803960 6 C px
285 -8.239183 10 C py 225 -7.292283 8 C s
352 -7.260496 16 H s 167 5.941312 6 C s
Vector 75 Occ=0.000000D+00 E= 2.907648D-01
MO Center= 8.2D-01, 4.2D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.691297 8 C py 196 14.333854 7 C s
225 14.071874 8 C s 255 -13.328927 9 C px
283 -12.932014 10 C s 284 -12.228026 10 C px
80 -9.625670 3 C s 51 9.273405 2 C s
254 -9.279085 9 C s 256 -8.080853 9 C py
Vector 76 Occ=0.000000D+00 E= 2.989442D-01
MO Center= 6.5D-01, 8.8D-01, 4.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.757192 2 C s 225 -17.106919 8 C s
254 9.478299 9 C s 22 -8.099879 1 Cl s
283 7.864055 10 C s 138 -7.038157 5 C s
80 -6.583438 3 C s 83 -6.123985 3 C pz
140 6.009145 5 C py 256 5.450598 9 C py
Vector 77 Occ=0.000000D+00 E= 3.097369D-01
MO Center= 3.5D-01, 4.1D-03, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.685436 2 C s 254 -29.144009 9 C s
283 -16.873335 10 C s 81 16.483567 3 C px
139 16.386532 5 C px 227 -15.086516 8 C py
285 -13.360173 10 C py 225 12.171073 8 C s
80 10.912845 3 C s 352 -10.057831 16 H s
Vector 78 Occ=0.000000D+00 E= 3.168035D-01
MO Center= 2.3D-01, 4.6D-01, 3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -32.013159 8 C s 80 29.292712 3 C s
196 -21.951956 7 C s 283 19.579733 10 C s
138 14.686706 5 C s 256 14.405122 9 C py
82 -14.240898 3 C py 51 -13.475574 2 C s
22 -12.223741 1 Cl s 140 11.169567 5 C py
Vector 79 Occ=0.000000D+00 E= 3.219501D-01
MO Center= 1.8D-01, -2.3D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 40.399835 9 C s 51 37.463294 2 C s
80 -31.908119 3 C s 225 -28.614375 8 C s
138 -21.419938 5 C s 140 16.761762 5 C py
283 14.879804 10 C s 168 12.738186 6 C px
196 -12.602735 7 C s 226 10.045601 8 C px
Vector 80 Occ=0.000000D+00 E= 3.276509D-01
MO Center= 1.2D+00, 9.5D-01, -4.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 59.883916 8 C s 196 -50.830346 7 C s
51 43.020528 2 C s 283 -33.756373 10 C s
167 -27.048177 6 C s 81 16.481861 3 C px
82 16.440795 3 C py 139 13.971163 5 C px
138 13.285078 5 C s 198 11.722666 7 C py
Vector 81 Occ=0.000000D+00 E= 3.336457D-01
MO Center= 1.3D+00, 6.7D-01, -9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 55.143537 9 C s 196 -41.587077 7 C s
283 36.127878 10 C s 227 34.373261 8 C py
225 -28.964843 8 C s 256 21.351113 9 C py
255 18.669705 9 C px 139 -13.838061 5 C px
197 -11.153275 7 C px 51 -9.445659 2 C s
Vector 82 Occ=0.000000D+00 E= 3.386317D-01
MO Center= 7.0D-01, 1.2D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.971710 3 C s 227 29.710433 8 C py
255 27.194337 9 C px 167 -25.120631 6 C s
196 -20.611767 7 C s 139 18.022674 5 C px
197 -15.387471 7 C px 284 15.085554 10 C px
283 14.732518 10 C s 138 14.541113 5 C s
Vector 83 Occ=0.000000D+00 E= 3.472835D-01
MO Center= 9.1D-01, 2.8D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -42.080988 9 C s 139 40.543687 5 C px
225 31.780541 8 C s 80 31.591784 3 C s
138 29.543186 5 C s 283 -23.425144 10 C s
196 -14.729986 7 C s 51 14.237151 2 C s
167 -11.923500 6 C s 256 -11.638341 9 C py
Vector 84 Occ=0.000000D+00 E= 3.535481D-01
MO Center= 1.4D+00, 3.2D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -45.555527 8 C py 255 -43.588508 9 C px
167 41.811012 6 C s 80 -36.008143 3 C s
283 -35.758536 10 C s 284 -34.239618 10 C px
139 -29.120177 5 C px 197 27.078152 7 C px
225 22.896759 8 C s 256 -21.243746 9 C py
Vector 85 Occ=0.000000D+00 E= 3.608767D-01
MO Center= 1.0D+00, 9.6D-01, -1.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 69.903887 7 C s 225 -48.465557 8 C s
284 46.587691 10 C px 283 40.829918 10 C s
168 -40.304361 6 C px 167 -35.252957 6 C s
138 -33.146268 5 C s 197 -33.091901 7 C px
255 32.775242 9 C px 140 -30.180884 5 C py
Vector 86 Occ=0.000000D+00 E= 3.684729D-01
MO Center= 8.8D-01, 3.7D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 32.951401 6 C s 227 -31.972491 8 C py
168 27.352815 6 C px 284 -26.602492 10 C px
197 25.360623 7 C px 255 -25.049377 9 C px
283 -22.397047 10 C s 256 -19.229985 9 C py
198 -14.282339 7 C py 140 14.164798 5 C py
Vector 87 Occ=0.000000D+00 E= 3.824821D-01
MO Center= 7.9D-01, 1.2D+00, 1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.130479 6 C px 197 46.342249 7 C px
227 -42.630998 8 C py 196 -37.951143 7 C s
80 37.490006 3 C s 169 35.831461 6 C py
254 -34.812320 9 C s 225 -30.553700 8 C s
51 30.332974 2 C s 138 29.433775 5 C s
Vector 88 Occ=0.000000D+00 E= 3.985905D-01
MO Center= -6.9D-01, -2.0D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 71.607147 2 C s 227 -27.273135 8 C py
168 25.326995 6 C px 225 -22.415765 8 C s
197 20.860455 7 C px 255 -19.695044 9 C px
80 -18.455843 3 C s 22 -18.276067 1 Cl s
81 16.155418 3 C px 198 -15.511267 7 C py
Vector 89 Occ=0.000000D+00 E= 4.018400D-01
MO Center= 6.3D-01, -2.8D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 51.625852 7 C s 168 -30.858364 6 C px
284 23.101896 10 C px 197 -21.098845 7 C px
138 -19.542516 5 C s 140 -19.261112 5 C py
167 -15.532407 6 C s 169 -14.320203 6 C py
283 12.639297 10 C s 255 12.558217 9 C px
Vector 90 Occ=0.000000D+00 E= 4.133077D-01
MO Center= -8.0D-02, 4.6D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.167943 3 C s 196 -13.342097 7 C s
51 -11.190295 2 C s 168 9.749351 6 C px
138 9.698899 5 C s 255 7.773914 9 C px
284 7.274450 10 C px 342 -6.859678 15 H s
81 6.778762 3 C px 256 -6.656914 9 C py
Vector 91 Occ=0.000000D+00 E= 4.158047D-01
MO Center= -3.1D-01, 1.3D+00, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 38.494109 2 C s 80 -31.078269 3 C s
254 23.468227 9 C s 284 -14.757042 10 C px
138 -14.345845 5 C s 82 14.170460 3 C py
168 13.724837 6 C px 285 11.031329 10 C py
256 -10.832309 9 C py 255 -7.879784 9 C px
Vector 92 Occ=0.000000D+00 E= 4.187083D-01
MO Center= 2.6D+00, 2.8D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 26.412105 7 C s 80 -22.244654 3 C s
138 -17.896309 5 C s 168 -16.442879 6 C px
139 -16.107463 5 C px 226 15.927682 8 C px
51 -15.843429 2 C s 169 -13.896313 6 C py
254 12.312988 9 C s 197 -12.106419 7 C px
Vector 93 Occ=0.000000D+00 E= 4.317083D-01
MO Center= -2.6D-01, 8.9D-01, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 31.306436 7 C s 254 -26.811456 9 C s
168 -20.231081 6 C px 140 -17.495901 5 C py
225 16.686178 8 C s 139 15.831325 5 C px
256 -10.922389 9 C py 167 -10.487842 6 C s
283 -9.191537 10 C s 51 8.170237 2 C s
Vector 94 Occ=0.000000D+00 E= 4.434822D-01
MO Center= -8.4D-02, 5.8D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.228530 8 C s 283 -13.756015 10 C s
254 -12.423768 9 C s 82 12.045959 3 C py
256 -11.422945 9 C py 139 8.096177 5 C px
51 7.811931 2 C s 140 -7.650023 5 C py
227 -6.756945 8 C py 284 -6.095757 10 C px
Vector 95 Occ=0.000000D+00 E= 4.529877D-01
MO Center= -7.0D-01, 5.7D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.320075 2 C s 139 15.368554 5 C px
167 -15.156413 6 C s 80 13.573644 3 C s
284 13.403438 10 C px 285 -13.468611 10 C py
254 -12.796429 9 C s 81 12.297555 3 C px
256 10.030316 9 C py 83 -8.757874 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.684346D-01
MO Center= -2.6D-01, 4.2D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.250859 6 C px 225 -22.226206 8 C s
51 20.292720 2 C s 254 18.007617 9 C s
196 -16.299254 7 C s 140 14.608049 5 C py
167 12.662032 6 C s 80 -12.511799 3 C s
197 10.729184 7 C px 226 10.562142 8 C px
Vector 97 Occ=0.000000D+00 E= 4.834703D-01
MO Center= -2.2D-01, 5.3D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 34.534417 8 C s 80 -26.074640 3 C s
168 -24.121159 6 C px 196 21.379352 7 C s
167 -13.586349 6 C s 138 -12.992210 5 C s
140 -12.711518 5 C py 226 -12.703724 8 C px
283 -11.992696 10 C s 197 -11.258857 7 C px
Vector 98 Occ=0.000000D+00 E= 4.941799D-01
MO Center= -8.5D-01, -2.9D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.357704 6 C s 168 14.756712 6 C px
225 -12.476981 8 C s 255 -10.396189 9 C px
227 -10.196306 8 C py 197 9.323243 7 C px
51 -8.667588 2 C s 285 7.488540 10 C py
139 -6.995400 5 C px 169 6.364395 6 C py
Vector 99 Occ=0.000000D+00 E= 4.969659D-01
MO Center= 1.1D+00, 3.4D-02, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.752713 2 C s 284 11.881262 10 C px
167 -11.458119 6 C s 81 8.650700 3 C px
196 8.490417 7 C s 254 -7.881637 9 C s
225 -6.723632 8 C s 140 -6.153616 5 C py
168 -6.012886 6 C px 138 -5.875674 5 C s
Vector 100 Occ=0.000000D+00 E= 5.087605D-01
MO Center= -6.9D-01, -4.7D-01, -6.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.736955 2 C s 80 10.528709 3 C s
285 -9.563367 10 C py 254 -8.719857 9 C s
81 7.908979 3 C px 352 -7.197461 16 H s
284 5.836436 10 C px 168 5.254009 6 C px
76 -5.044710 3 C s 225 -4.982039 8 C s
Vector 101 Occ=0.000000D+00 E= 5.174084D-01
MO Center= -1.7D+00, -8.7D-01, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -11.411762 6 C s 80 11.157339 3 C s
196 -10.507305 7 C s 227 10.359226 8 C py
255 9.750319 9 C px 139 9.328766 5 C px
81 7.904898 3 C px 76 6.573502 3 C s
285 -6.283485 10 C py 82 6.013695 3 C py
Vector 102 Occ=0.000000D+00 E= 5.287812D-01
MO Center= 3.2D-01, 7.8D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.023699 9 C s 168 13.767641 6 C px
196 -13.280768 7 C s 255 -12.966402 9 C px
284 -13.003224 10 C px 167 12.573936 6 C s
140 12.240515 5 C py 139 -11.763160 5 C px
80 -10.833118 3 C s 227 -9.270475 8 C py
Vector 103 Occ=0.000000D+00 E= 5.425442D-01
MO Center= -5.2D-01, -2.8D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.042762 2 C s 196 12.510422 7 C s
167 -10.303682 6 C s 284 8.678592 10 C px
254 -8.294243 9 C s 140 -7.500441 5 C py
82 7.187382 3 C py 81 6.295543 3 C px
138 -6.258838 5 C s 139 5.788338 5 C px
Vector 104 Occ=0.000000D+00 E= 5.575951D-01
MO Center= 7.0D-01, -2.8D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.261366 3 C s 254 -23.873688 9 C s
138 23.697788 5 C s 139 20.089277 5 C px
225 16.873011 8 C s 283 -13.951682 10 C s
196 -13.463327 7 C s 169 11.569786 6 C py
197 9.218691 7 C px 227 -8.740304 8 C py
Vector 105 Occ=0.000000D+00 E= 5.593866D-01
MO Center= -1.4D+00, -8.7D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.877871 2 C s 196 -11.292489 7 C s
139 8.799899 5 C px 168 8.104486 6 C px
81 7.792527 3 C px 82 7.224468 3 C py
47 -6.892820 2 C s 169 5.087920 6 C py
53 4.746139 2 C py 197 4.749668 7 C px
Vector 106 Occ=0.000000D+00 E= 5.661375D-01
MO Center= -3.3D-01, -1.3D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.535593 6 C s 196 -6.803473 7 C s
140 6.708210 5 C py 197 6.318937 7 C px
168 6.265392 6 C px 284 -5.139231 10 C px
227 -4.910331 8 C py 138 4.778718 5 C s
82 -4.696390 3 C py 279 4.169457 10 C s
Vector 107 Occ=0.000000D+00 E= 5.795428D-01
MO Center= -1.1D-01, -4.7D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.715261 9 C s 80 -10.207474 3 C s
139 -8.390620 5 C px 283 8.192422 10 C s
227 7.358363 8 C py 138 -6.995634 5 C s
134 5.200879 5 C s 197 -4.883085 7 C px
250 -4.770289 9 C s 163 4.298919 6 C s
Vector 108 Occ=0.000000D+00 E= 5.816846D-01
MO Center= 1.6D-01, 4.0D-02, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.559930 2 C s 163 6.449643 6 C s
225 -5.100993 8 C s 168 4.591993 6 C px
196 -4.566136 7 C s 76 3.765427 3 C s
250 -3.565553 9 C s 254 3.431793 9 C s
82 3.289416 3 C py 279 -3.283116 10 C s
Vector 109 Occ=0.000000D+00 E= 5.915170D-01
MO Center= -8.6D-01, -6.0D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.520933 7 C s 139 -10.473315 5 C px
138 -6.535115 5 C s 51 -5.910630 2 C s
82 -5.708348 3 C py 225 -5.690376 8 C s
168 -5.220967 6 C px 22 -3.811729 1 Cl s
81 -3.707772 3 C px 53 -3.387016 2 C py
Vector 110 Occ=0.000000D+00 E= 6.019878D-01
MO Center= -1.2D-01, -6.1D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -7.318676 2 C s 22 6.855098 1 Cl s
255 6.458975 9 C px 284 6.489819 10 C px
254 -5.791775 9 C s 279 5.341014 10 C s
167 -5.184837 6 C s 80 4.712760 3 C s
81 4.397553 3 C px 227 3.959249 8 C py
Vector 111 Occ=0.000000D+00 E= 6.126351D-01
MO Center= 2.3D-01, -3.6D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.337042 3 C s 284 18.947236 10 C px
255 15.451167 9 C px 283 13.754445 10 C s
227 13.151942 8 C py 167 -12.736749 6 C s
225 -11.827587 8 C s 168 -11.618628 6 C px
254 -10.744896 9 C s 197 -9.225988 7 C px
Vector 112 Occ=0.000000D+00 E= 6.188425D-01
MO Center= -5.5D-01, -5.4D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.585563 6 C px 283 -11.537345 10 C s
227 -10.778471 8 C py 255 -9.618972 9 C px
197 7.896696 7 C px 225 7.667417 8 C s
167 7.006554 6 C s 256 -6.888762 9 C py
284 -6.303355 10 C px 196 -5.261010 7 C s
Vector 113 Occ=0.000000D+00 E= 6.243313D-01
MO Center= 5.5D-01, -9.2D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -8.751494 2 C s 196 8.519898 7 C s
22 8.071229 1 Cl s 225 -6.765338 8 C s
227 -6.738943 8 C py 279 -6.764777 10 C s
254 -5.154614 9 C s 76 4.668627 3 C s
255 -4.505206 9 C px 167 4.108410 6 C s
Vector 114 Occ=0.000000D+00 E= 6.384921D-01
MO Center= 5.9D-01, -2.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 19.856148 10 C s 168 -15.677292 6 C px
196 14.986622 7 C s 225 -15.042393 8 C s
227 13.281172 8 C py 51 -12.808927 2 C s
256 12.070198 9 C py 197 -11.332196 7 C px
255 11.263493 9 C px 284 10.727048 10 C px
Vector 115 Occ=0.000000D+00 E= 6.478528D-01
MO Center= -5.2D-01, -2.2D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.614071 8 C s 80 -11.182037 3 C s
167 -7.375424 6 C s 169 -6.369308 6 C py
22 6.030487 1 Cl s 138 -5.909909 5 C s
279 5.692252 10 C s 197 -5.201695 7 C px
283 -5.173028 10 C s 168 -4.775202 6 C px
Vector 116 Occ=0.000000D+00 E= 6.502892D-01
MO Center= 1.1D+00, 5.5D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.916309 9 C s 284 -14.972577 10 C px
167 14.225468 6 C s 168 13.702365 6 C px
80 -13.436363 3 C s 139 -13.312855 5 C px
196 -12.094824 7 C s 255 -11.160921 9 C px
283 -10.681138 10 C s 285 10.517447 10 C py
Vector 117 Occ=0.000000D+00 E= 6.639371D-01
MO Center= 1.2D+00, 7.8D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.944042 7 C s 254 -11.756488 9 C s
284 11.141550 10 C px 167 -10.616980 6 C s
140 -8.959861 5 C py 80 8.479501 3 C s
168 -7.379012 6 C px 225 -7.404541 8 C s
256 7.174464 9 C py 221 -7.106028 8 C s
Vector 118 Occ=0.000000D+00 E= 6.743889D-01
MO Center= 1.0D+00, -3.2D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.418832 8 C s 51 -7.649954 2 C s
47 6.098660 2 C s 227 6.115945 8 C py
22 -5.403779 1 Cl s 254 5.087066 9 C s
168 -4.814521 6 C px 197 -4.737677 7 C px
81 -4.414691 3 C px 82 -4.242767 3 C py
Vector 119 Occ=0.000000D+00 E= 6.784070D-01
MO Center= 9.3D-01, 2.8D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.164843 2 C s 168 18.291263 6 C px
196 -18.184363 7 C s 254 17.292901 9 C s
80 -16.636160 3 C s 284 -14.223632 10 C px
140 12.669122 5 C py 197 11.902512 7 C px
255 -11.945645 9 C px 227 -11.803984 8 C py
Vector 120 Occ=0.000000D+00 E= 6.818844D-01
MO Center= 8.8D-02, 5.6D-02, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.855405 2 C s 139 13.149531 5 C px
138 9.690819 5 C s 254 -9.563501 9 C s
196 -8.722831 7 C s 47 8.511017 2 C s
80 8.529590 3 C s 168 7.397011 6 C px
169 7.091871 6 C py 279 -6.176089 10 C s
Vector 121 Occ=0.000000D+00 E= 6.864729D-01
MO Center= 2.5D-01, 4.1D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.377523 8 C s 284 -14.532368 10 C px
283 -12.495223 10 C s 51 -12.270075 2 C s
256 -10.377816 9 C py 167 9.310722 6 C s
80 -8.309558 3 C s 255 -8.283808 9 C px
81 -7.933110 3 C px 227 -7.488077 8 C py
Vector 122 Occ=0.000000D+00 E= 7.043015D-01
MO Center= 1.2D+00, 3.5D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.641459 8 C s 196 -10.858796 7 C s
284 -6.839952 10 C px 283 -5.981151 10 C s
138 5.702938 5 C s 6 3.684532 1 Cl s
22 -3.632848 1 Cl s 47 3.365874 2 C s
254 3.375941 9 C s 250 2.951608 9 C s
Vector 123 Occ=0.000000D+00 E= 7.099029D-01
MO Center= -4.9D-01, -4.9D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.248295 3 C s 254 -20.292624 9 C s
284 12.634162 10 C px 196 10.095426 7 C s
140 -8.413417 5 C py 51 -8.279996 2 C s
255 7.866045 9 C px 6 7.450241 1 Cl s
139 7.273720 5 C px 225 -6.919083 8 C s
Vector 124 Occ=0.000000D+00 E= 7.206622D-01
MO Center= 9.9D-01, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.716824 8 C s 196 -9.210137 7 C s
284 -7.975399 10 C px 283 -6.923950 10 C s
51 -4.777356 2 C s 255 -4.624586 9 C px
138 4.446902 5 C s 80 -3.949630 3 C s
256 -3.823367 9 C py 254 3.514228 9 C s
Vector 125 Occ=0.000000D+00 E= 7.247739D-01
MO Center= 1.1D+00, 9.2D-02, -9.5D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.370861 3 C s 254 -5.500207 9 C s
227 -5.224463 8 C py 283 -4.367362 10 C s
51 4.272081 2 C s 196 3.745011 7 C s
255 -3.604430 9 C px 6 -3.512306 1 Cl s
47 -3.498854 2 C s 279 3.337420 10 C s
Vector 126 Occ=0.000000D+00 E= 7.298910D-01
MO Center= 2.0D+00, 1.2D+00, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -17.091825 8 C s 51 16.517801 2 C s
192 -9.543705 7 C s 255 9.016373 9 C px
82 8.822666 3 C py 81 8.505227 3 C px
283 7.861251 10 C s 76 -7.535475 3 C s
227 6.020489 8 C py 140 -5.852456 5 C py
Vector 127 Occ=0.000000D+00 E= 7.487755D-01
MO Center= 1.6D-02, -6.5D-01, 5.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.141568 2 C s 80 -19.737237 3 C s
284 -16.452816 10 C px 255 -15.247896 9 C px
168 13.483529 6 C px 227 -13.526186 8 C py
76 -13.342825 3 C s 254 12.097884 9 C s
197 10.746590 7 C px 140 10.506004 5 C py
Vector 128 Occ=0.000000D+00 E= 7.578469D-01
MO Center= 7.5D-01, 5.0D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.922228 3 C s 168 10.212258 6 C px
196 -9.627987 7 C s 279 8.899636 10 C s
51 8.343596 2 C s 250 -8.083249 9 C s
81 7.724058 3 C px 225 -7.625904 8 C s
254 -7.612848 9 C s 169 7.161589 6 C py
Vector 129 Occ=0.000000D+00 E= 7.664099D-01
MO Center= 1.2D+00, -9.9D-02, -1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.578972 2 C s 80 -15.751246 3 C s
227 -12.406220 8 C py 196 11.393963 7 C s
138 -10.785654 5 C s 255 -10.524645 9 C px
197 7.154818 7 C px 167 6.752261 6 C s
284 -6.707336 10 C px 168 6.670284 6 C px
Vector 130 Occ=0.000000D+00 E= 7.704267D-01
MO Center= 1.0D+00, 5.8D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.879776 8 C s 250 7.450975 9 C s
76 7.033589 3 C s 196 -6.899105 7 C s
80 -6.077811 3 C s 167 -5.835577 6 C s
256 -5.805042 9 C py 284 -5.783656 10 C px
227 5.637908 8 C py 197 -5.316896 7 C px
Vector 131 Occ=0.000000D+00 E= 7.787474D-01
MO Center= 6.0D-01, 7.5D-02, 9.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.990967 3 C s 139 18.499713 5 C px
254 -18.338311 9 C s 138 13.303412 5 C s
285 -12.823302 10 C py 196 -12.397306 7 C s
51 11.482174 2 C s 167 -10.265896 6 C s
163 10.014977 6 C s 81 8.853503 3 C px
Vector 132 Occ=0.000000D+00 E= 7.875171D-01
MO Center= 2.0D+00, 2.9D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 27.823798 8 C s 196 -17.976409 7 C s
221 -17.201435 8 C s 51 -14.461659 2 C s
284 -13.528266 10 C px 283 -11.842921 10 C s
226 -11.008943 8 C px 250 9.855938 9 C s
254 9.809763 9 C s 138 8.534587 5 C s
Vector 133 Occ=0.000000D+00 E= 7.942521D-01
MO Center= 1.6D+00, 7.5D-02, -4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.140988 8 C s 283 -21.627790 10 C s
254 -19.433865 9 C s 138 16.303143 5 C s
221 -15.245060 8 C s 139 13.283868 5 C px
80 12.675675 3 C s 196 -11.432288 7 C s
250 11.022994 9 C s 256 -10.203280 9 C py
Vector 134 Occ=0.000000D+00 E= 8.030889D-01
MO Center= 1.1D+00, -2.8D-03, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 32.759317 7 C s 51 -19.259068 2 C s
139 -18.902972 5 C px 225 -15.525534 8 C s
138 -13.790507 5 C s 192 -12.285047 7 C s
167 10.243430 6 C s 168 -9.310650 6 C px
80 -9.129135 3 C s 283 9.072477 10 C s
Vector 135 Occ=0.000000D+00 E= 8.089549D-01
MO Center= -5.6D-01, -2.1D-01, 4.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.218464 2 C s 80 -10.905682 3 C s
138 -9.913132 5 C s 167 -9.562578 6 C s
196 8.913404 7 C s 22 -7.836382 1 Cl s
82 6.303325 3 C py 139 6.249741 5 C px
54 -6.205179 2 C pz 81 5.944726 3 C px
Vector 136 Occ=0.000000D+00 E= 8.114221D-01
MO Center= 1.6D+00, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.033931 7 C s 51 22.615349 2 C s
254 -16.678802 9 C s 138 -10.900051 5 C s
226 9.146291 8 C px 285 8.967075 10 C py
140 -8.907253 5 C py 227 -8.067277 8 C py
284 7.884742 10 C px 163 7.833392 6 C s
Vector 137 Occ=0.000000D+00 E= 8.224320D-01
MO Center= 1.3D+00, 5.8D-01, -3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.476673 9 C s 225 -18.374678 8 C s
196 -17.111411 7 C s 168 14.514814 6 C px
139 -13.368235 5 C px 140 12.412660 5 C py
167 10.379318 6 C s 256 10.059798 9 C py
250 -9.749449 9 C s 283 9.659715 10 C s
Vector 138 Occ=0.000000D+00 E= 8.272360D-01
MO Center= 1.3D+00, 7.6D-01, -5.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.435953 9 C s 139 -8.299621 5 C px
225 -7.460380 8 C s 80 -7.204491 3 C s
283 6.385100 10 C s 163 -6.245060 6 C s
138 -5.322785 5 C s 250 -4.827269 9 C s
226 4.771100 8 C px 192 4.686912 7 C s
Vector 139 Occ=0.000000D+00 E= 8.319676D-01
MO Center= 1.1D+00, 1.3D+00, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.912996 9 C s 225 20.083210 8 C s
168 -17.371642 6 C px 80 13.727045 3 C s
139 13.670741 5 C px 167 -13.618029 6 C s
140 -12.963934 5 C py 226 -10.021451 8 C px
283 -8.916007 10 C s 138 8.601105 5 C s
Vector 140 Occ=0.000000D+00 E= 8.381649D-01
MO Center= 6.8D-01, 2.1D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.078710 9 C s 80 -15.093599 3 C s
139 -11.069405 5 C px 196 -10.512261 7 C s
134 9.537768 5 C s 140 9.370982 5 C py
168 8.981857 6 C px 51 8.107011 2 C s
284 -7.963997 10 C px 138 -6.958188 5 C s
Vector 141 Occ=0.000000D+00 E= 8.518770D-01
MO Center= 4.7D-01, 1.7D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.829401 2 C s 76 13.415934 3 C s
134 -10.317989 5 C s 256 9.493760 9 C py
279 8.167539 10 C s 250 -7.799323 9 C s
163 6.675314 6 C s 167 -6.171372 6 C s
283 5.824457 10 C s 284 5.834358 10 C px
Vector 142 Occ=0.000000D+00 E= 8.545409D-01
MO Center= 1.0D+00, 3.1D-01, -4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.424958 9 C s 225 -9.705877 8 C s
196 -9.219873 7 C s 168 7.033583 6 C px
283 6.567577 10 C s 139 -5.715449 5 C px
167 5.696419 6 C s 134 -5.370228 5 C s
226 4.601849 8 C px 221 4.540404 8 C s
Vector 143 Occ=0.000000D+00 E= 8.703492D-01
MO Center= 9.1D-01, 3.0D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.350980 5 C s 80 -7.007468 3 C s
225 6.039069 8 C s 192 -5.239778 7 C s
284 -4.429069 10 C px 221 -4.017340 8 C s
254 3.786762 9 C s 81 -3.484458 3 C px
163 3.434847 6 C s 281 -3.316898 10 C py
Vector 144 Occ=0.000000D+00 E= 8.763185D-01
MO Center= 6.2D-01, 1.9D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.800925 7 C s 254 -7.751353 9 C s
163 -7.348046 6 C s 51 -7.064371 2 C s
279 5.553950 10 C s 76 5.206222 3 C s
80 4.354130 3 C s 284 4.285995 10 C px
82 -3.874966 3 C py 227 -3.788836 8 C py
Vector 145 Occ=0.000000D+00 E= 8.860393D-01
MO Center= 5.5D-01, 5.4D-01, 3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.606101 3 C s 279 7.900513 10 C s
138 7.627000 5 C s 196 -7.480882 7 C s
168 6.224265 6 C px 163 -5.968955 6 C s
197 5.444268 7 C px 77 -4.329435 3 C px
254 -4.279096 9 C s 109 -4.199238 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101626D-01
MO Center= 6.9D-01, 2.8D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.688005 7 C s 279 -5.201034 10 C s
163 -4.796345 6 C s 254 -4.441458 9 C s
221 -4.243878 8 C s 250 4.180938 9 C s
168 -3.320489 6 C px 47 3.303929 2 C s
134 3.249664 5 C s 139 3.239022 5 C px
Vector 147 Occ=0.000000D+00 E= 9.232452D-01
MO Center= 1.4D+00, 3.3D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.037132 6 C s 192 -15.078587 7 C s
279 14.168166 10 C s 250 -13.910191 9 C s
134 -12.878602 5 C s 221 12.182194 8 C s
227 8.313580 8 C py 254 8.034867 9 C s
255 6.630568 9 C px 225 -6.019548 8 C s
Vector 148 Occ=0.000000D+00 E= 9.372127D-01
MO Center= 1.8D-01, 4.7D-03, -8.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -13.077425 7 C s 163 12.798578 6 C s
80 -9.580860 3 C s 139 -7.866480 5 C px
138 -5.782024 5 C s 255 -5.685822 9 C px
285 5.668999 10 C py 221 5.447193 8 C s
6 -5.349561 1 Cl s 254 5.360416 9 C s
Vector 149 Occ=0.000000D+00 E= 9.582562D-01
MO Center= 1.2D+00, 1.3D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.200061 3 C s 196 -11.098154 7 C s
139 9.796844 5 C px 47 -8.693609 2 C s
284 8.102905 10 C px 255 7.672213 9 C px
225 -7.276745 8 C s 227 7.198690 8 C py
138 6.835729 5 C s 167 -6.038185 6 C s
Vector 150 Occ=0.000000D+00 E= 9.641799D-01
MO Center= 2.3D-01, 5.9D-02, 5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.278829 2 C s 225 6.679612 8 C s
80 -6.279904 3 C s 163 -5.413982 6 C s
77 5.279653 3 C px 284 -5.074910 10 C px
283 -4.919979 10 C s 135 4.675648 5 C px
109 4.150919 4 O s 192 4.137164 7 C s
Vector 151 Occ=0.000000D+00 E= 9.710591D-01
MO Center= 1.1D+00, 6.5D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 15.128976 6 C px 227 -13.804050 8 C py
51 13.555746 2 C s 197 12.897354 7 C px
47 -10.957219 2 C s 167 8.937385 6 C s
283 -8.895907 10 C s 254 -8.407624 9 C s
255 -7.755423 9 C px 165 -7.633130 6 C py
Vector 152 Occ=0.000000D+00 E= 9.883048D-01
MO Center= 6.6D-01, -2.4D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.613583 10 C s 225 -6.005671 8 C s
51 -4.838385 2 C s 168 -4.457111 6 C px
196 4.295394 7 C s 82 -3.913772 3 C py
256 3.835853 9 C py 227 3.668647 8 C py
192 3.357352 7 C s 81 -3.267761 3 C px
Vector 153 Occ=0.000000D+00 E= 1.010260D+00
MO Center= 5.4D-01, 9.0D-02, -4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.301758 8 C s 279 -5.491115 10 C s
134 4.465922 5 C s 80 -4.229804 3 C s
284 -3.996715 10 C px 136 -3.891744 5 C py
283 -3.417172 10 C s 221 -2.870021 8 C s
280 2.881281 10 C px 255 -2.722560 9 C px
Vector 154 Occ=0.000000D+00 E= 1.019549D+00
MO Center= 5.2D-01, 1.7D-01, 5.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.701806 5 C py 163 -10.327161 6 C s
284 8.563856 10 C px 280 -8.195252 10 C px
168 -7.961090 6 C px 47 -7.916356 2 C s
167 -7.914151 6 C s 227 7.165177 8 C py
255 6.948319 9 C px 197 -6.284416 7 C px
Vector 155 Occ=0.000000D+00 E= 1.033739D+00
MO Center= 6.5D-01, 3.4D-01, -2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.227914 2 C s 192 -8.801856 7 C s
279 6.438476 10 C s 51 -5.898353 2 C s
250 -5.394797 9 C s 167 5.237460 6 C s
284 -4.921354 10 C px 76 -4.803961 3 C s
225 4.731398 8 C s 221 4.684190 8 C s
Vector 156 Occ=0.000000D+00 E= 1.071539D+00
MO Center= 4.8D-01, 1.1D-02, 9.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.996547 5 C s 76 -8.955325 3 C s
51 -5.619921 2 C s 225 4.750498 8 C s
77 -4.150423 3 C px 196 -3.921996 7 C s
284 -3.334459 10 C px 138 2.868195 5 C s
254 2.870230 9 C s 163 -2.805690 6 C s
Vector 157 Occ=0.000000D+00 E= 1.088617D+00
MO Center= 2.3D-01, 1.6D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.271928 5 C s 136 -8.025988 5 C py
78 7.374533 3 C py 254 6.690169 9 C s
109 -6.063730 4 O s 139 -5.588325 5 C px
168 -5.591655 6 C px 163 4.885058 6 C s
279 -4.757247 10 C s 197 -4.486207 7 C px
Vector 158 Occ=0.000000D+00 E= 1.136492D+00
MO Center= 8.9D-01, 1.3D-01, 6.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 17.562105 7 C s 221 -17.037917 8 C s
134 16.607932 5 C s 163 -15.291338 6 C s
250 15.031746 9 C s 279 -10.666040 10 C s
252 8.322373 9 C py 222 8.029702 8 C px
47 -7.921179 2 C s 254 5.725058 9 C s
Vector 159 Occ=0.000000D+00 E= 1.150510D+00
MO Center= 3.2D-01, -7.2D-02, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.117176 9 C s 279 -10.825306 10 C s
135 8.977697 5 C px 221 -8.879579 8 C s
77 6.667878 3 C px 192 6.534941 7 C s
168 -6.044651 6 C px 283 5.920742 10 C s
284 5.801708 10 C px 227 5.202601 8 C py
Vector 160 Occ=0.000000D+00 E= 1.154440D+00
MO Center= 1.1D+00, 1.9D-01, -1.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -17.016375 10 C s 250 15.707357 9 C s
221 -11.776095 8 C s 134 6.925620 5 C s
281 -6.921209 10 C py 192 6.758428 7 C s
252 6.615451 9 C py 136 -5.148614 5 C py
222 4.825185 8 C px 135 4.708479 5 C px
Vector 161 Occ=0.000000D+00 E= 1.166305D+00
MO Center= 3.8D-01, 1.8D-01, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.932033 10 C s 254 12.040031 9 C s
250 -10.404612 9 C s 80 -10.200907 3 C s
136 9.560918 5 C py 221 9.533074 8 C s
139 -8.688387 5 C px 281 7.502660 10 C py
138 -7.222063 5 C s 192 -6.598831 7 C s
Vector 162 Occ=0.000000D+00 E= 1.182325D+00
MO Center= 1.6D-01, 1.3D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.707551 3 C s 163 -8.838797 6 C s
135 7.793105 5 C px 136 6.943081 5 C py
80 -6.161182 3 C s 196 4.777484 7 C s
134 -4.686316 5 C s 279 4.487039 10 C s
225 3.897933 8 C s 77 3.478919 3 C px
Vector 163 Occ=0.000000D+00 E= 1.196870D+00
MO Center= 1.5D-01, 5.9D-01, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.774052 10 C s 254 10.433243 9 C s
138 -8.861087 5 C s 139 -8.590899 5 C px
80 -8.414385 3 C s 164 8.188286 6 C px
192 -7.986474 7 C s 135 -7.827890 5 C px
136 7.518393 5 C py 283 7.099273 10 C s
Vector 164 Occ=0.000000D+00 E= 1.198991D+00
MO Center= 1.1D+00, -1.9D-01, -3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -8.135198 5 C s 76 7.450586 3 C s
254 -7.120835 9 C s 135 4.931119 5 C px
139 4.851047 5 C px 196 4.371393 7 C s
140 -4.127131 5 C py 167 -3.808630 6 C s
280 -3.820463 10 C px 168 -3.437461 6 C px
Vector 165 Occ=0.000000D+00 E= 1.221841D+00
MO Center= -6.0D-03, 4.4D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.140960 3 C s 250 -4.891679 9 C s
225 -4.753364 8 C s 284 3.738297 10 C px
109 3.597079 4 O s 76 -3.342238 3 C s
196 -2.907123 7 C s 283 2.604348 10 C s
256 2.565893 9 C py 82 -2.497337 3 C py
Vector 166 Occ=0.000000D+00 E= 1.238215D+00
MO Center= 1.3D+00, 7.7D-01, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.984822 10 C s 250 -4.648548 9 C s
134 -3.900197 5 C s 221 3.462664 8 C s
281 3.206752 10 C py 80 3.077192 3 C s
192 -2.542589 7 C s 47 2.408906 2 C s
252 -2.213560 9 C py 135 -1.849791 5 C px
Vector 167 Occ=0.000000D+00 E= 1.240964D+00
MO Center= 5.3D-01, 5.4D-01, 8.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 14.353276 5 C s 163 -14.394978 6 C s
192 14.175843 7 C s 279 -11.435884 10 C s
250 10.767905 9 C s 135 9.740183 5 C px
221 -8.517792 8 C s 281 -7.727717 10 C py
164 -6.533292 6 C px 252 6.104499 9 C py
Vector 168 Occ=0.000000D+00 E= 1.250725D+00
MO Center= 3.2D-01, 2.1D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.335892 6 C s 167 10.378156 6 C s
134 -9.586174 5 C s 168 8.367575 6 C px
139 -8.088752 5 C px 227 -7.171764 8 C py
221 7.095752 8 C s 80 -7.045278 3 C s
51 -6.862241 2 C s 254 6.822708 9 C s
Vector 169 Occ=0.000000D+00 E= 1.260949D+00
MO Center= -7.6D-01, 4.8D-01, 6.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.942048 5 C px 225 -4.828384 8 C s
134 -4.418913 5 C s 284 4.016112 10 C px
283 3.590043 10 C s 250 -3.557465 9 C s
80 3.510126 3 C s 279 3.414291 10 C s
285 -3.402977 10 C py 105 -3.378041 4 O s
Vector 170 Occ=0.000000D+00 E= 1.270225D+00
MO Center= 8.9D-01, 2.7D-01, 6.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.154000 10 C s 135 -10.836706 5 C px
76 -9.526755 3 C s 221 8.371456 8 C s
51 -8.149616 2 C s 134 -6.828051 5 C s
281 6.473149 10 C py 139 -6.347089 5 C px
254 5.909689 9 C s 250 -5.601229 9 C s
Vector 171 Occ=0.000000D+00 E= 1.289027D+00
MO Center= -2.2D-01, 1.7D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.359767 10 C s 134 -13.439490 5 C s
250 -11.884831 9 C s 221 8.159288 8 C s
192 -7.916369 7 C s 163 7.749299 6 C s
281 7.034814 10 C py 196 6.200139 7 C s
135 -5.943862 5 C px 47 -5.886993 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297243D+00
MO Center= -9.1D-01, 2.7D-01, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.145781 5 C s 47 -7.303483 2 C s
105 5.686218 4 O s 279 -4.974804 10 C s
80 -4.701076 3 C s 78 -4.439128 3 C py
163 -4.375866 6 C s 254 4.274298 9 C s
221 -3.985746 8 C s 192 3.624358 7 C s
Vector 173 Occ=0.000000D+00 E= 1.311268D+00
MO Center= -1.8D-01, 7.6D-01, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.322286 2 C s 167 -9.305615 6 C s
81 7.515242 3 C px 284 7.420667 10 C px
250 -6.814188 9 C s 76 6.748349 3 C s
196 6.429745 7 C s 82 5.528169 3 C py
138 -5.512335 5 C s 139 5.165714 5 C px
Vector 174 Occ=0.000000D+00 E= 1.319708D+00
MO Center= 5.8D-01, 2.9D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.186219 2 C s 279 -10.995291 10 C s
76 -10.138165 3 C s 47 9.531060 2 C s
250 9.458344 9 C s 168 7.323163 6 C px
225 -7.216256 8 C s 136 -6.111232 5 C py
134 5.983679 5 C s 197 5.487489 7 C px
Vector 175 Occ=0.000000D+00 E= 1.334732D+00
MO Center= 1.3D+00, 1.1D-01, -7.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.660710 10 C s 284 -4.418059 10 C px
196 -4.379338 7 C s 80 -4.357295 3 C s
254 3.916530 9 C s 283 -3.696635 10 C s
140 3.541305 5 C py 163 -3.454465 6 C s
167 3.466515 6 C s 168 3.410497 6 C px
Vector 176 Occ=0.000000D+00 E= 1.345434D+00
MO Center= 8.0D-01, 1.1D+00, -1.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.037017 7 C s 279 -10.550110 10 C s
76 8.731113 3 C s 164 -7.719776 6 C px
135 7.649993 5 C px 225 -6.938564 8 C s
196 -6.549036 7 C s 80 6.298456 3 C s
134 -6.235508 5 C s 77 4.940469 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358283D+00
MO Center= 6.0D-01, 5.6D-01, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.717163 5 C s 250 -6.702585 9 C s
80 -6.350366 3 C s 254 6.056084 9 C s
139 -4.750472 5 C px 163 4.596131 6 C s
76 -4.099741 3 C s 138 -3.868501 5 C s
105 -3.843401 4 O s 77 -3.806742 3 C px
Vector 178 Occ=0.000000D+00 E= 1.367332D+00
MO Center= 1.0D+00, 4.2D-01, -6.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.877663 7 C s 227 -9.872035 8 C py
167 9.314822 6 C s 255 -7.671479 9 C px
168 7.402967 6 C px 223 7.402735 8 C py
197 6.634239 7 C px 279 6.544143 10 C s
251 6.273386 9 C px 283 -5.832856 10 C s
Vector 179 Occ=0.000000D+00 E= 1.385648D+00
MO Center= 2.8D-01, 5.3D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.466390 3 C s 51 -14.231412 2 C s
225 11.884556 8 C s 134 -11.250826 5 C s
135 11.008172 5 C px 168 -10.388464 6 C px
163 -9.493235 6 C s 77 8.383250 3 C px
221 5.879118 8 C s 165 5.834549 6 C py
Vector 180 Occ=0.000000D+00 E= 1.393726D+00
MO Center= -4.2D-01, 3.0D-02, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.359253 2 C s 250 -5.127802 9 C s
82 4.489807 3 C py 280 4.374877 10 C px
221 4.295660 8 C s 192 -4.072217 7 C s
196 3.984923 7 C s 78 3.600162 3 C py
163 3.385620 6 C s 251 3.321478 9 C px
Vector 181 Occ=0.000000D+00 E= 1.402509D+00
MO Center= -2.9D-01, 6.4D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.658748 3 C s 136 -5.917721 5 C py
254 5.927196 9 C s 167 5.586392 6 C s
47 5.554374 2 C s 196 -5.442573 7 C s
81 -5.231331 3 C px 163 5.239766 6 C s
78 4.380909 3 C py 51 -4.254070 2 C s
Vector 182 Occ=0.000000D+00 E= 1.419256D+00
MO Center= 3.0D-01, 6.1D-02, 3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.074662 7 C s 225 -5.319673 8 C s
47 -5.183041 2 C s 134 4.679344 5 C s
283 3.822881 10 C s 138 -3.668199 5 C s
251 -3.663895 9 C px 255 2.875934 9 C px
77 -2.822856 3 C px 280 -2.822444 10 C px
Vector 183 Occ=0.000000D+00 E= 1.442369D+00
MO Center= 8.6D-01, -2.1D-02, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.940225 9 C s 280 -5.950170 10 C px
225 -4.710470 8 C s 251 -4.709884 9 C px
51 4.231557 2 C s 76 -4.057592 3 C s
136 3.881272 5 C py 196 3.753257 7 C s
279 -3.559197 10 C s 138 -3.161967 5 C s
Vector 184 Occ=0.000000D+00 E= 1.452937D+00
MO Center= 6.1D-01, 2.7D-01, 1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.352893 5 C s 163 -7.885423 6 C s
80 -6.909794 3 C s 105 -6.563431 4 O s
279 -6.466965 10 C s 254 6.120362 9 C s
76 5.981818 3 C s 221 4.803852 8 C s
284 -3.586072 10 C px 77 -3.507409 3 C px
Vector 185 Occ=0.000000D+00 E= 1.463343D+00
MO Center= 4.7D-01, 1.2D-01, 3.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.740616 10 C s 250 -9.968095 9 C s
283 -8.233189 10 C s 280 8.058330 10 C px
225 7.715995 8 C s 105 6.642381 4 O s
251 6.633742 9 C px 134 -6.077102 5 C s
168 6.107039 6 C px 255 -6.090850 9 C px
Vector 186 Occ=0.000000D+00 E= 1.470866D+00
MO Center= 9.2D-01, 1.3D-01, 4.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.897739 10 C s 134 -11.061306 5 C s
254 -10.218346 9 C s 80 8.734386 3 C s
163 -8.044559 6 C s 139 7.365471 5 C px
225 5.778054 8 C s 138 5.234467 5 C s
192 4.985086 7 C s 81 4.475972 3 C px
Vector 187 Occ=0.000000D+00 E= 1.483978D+00
MO Center= 1.1D+00, 2.8D-01, -4.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.185395 10 C s 134 -5.872707 5 C s
225 5.322098 8 C s 283 -4.837554 10 C s
47 -4.652211 2 C s 250 -4.224374 9 C s
51 3.922064 2 C s 256 -3.777116 9 C py
76 -2.945229 3 C s 251 2.820702 9 C px
Vector 188 Occ=0.000000D+00 E= 1.499095D+00
MO Center= 1.0D+00, -1.6D-01, -7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.865470 8 C s 196 -8.028627 7 C s
284 -6.585325 10 C px 254 5.884331 9 C s
105 -5.488612 4 O s 76 -5.419834 3 C s
77 -4.456973 3 C px 283 -3.944147 10 C s
80 -3.645944 3 C s 135 -3.397777 5 C px
Vector 189 Occ=0.000000D+00 E= 1.508086D+00
MO Center= 1.2D+00, -5.1D-02, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.948700 10 C s 80 -10.211439 3 C s
250 -7.069251 9 C s 138 -6.087894 5 C s
76 5.958479 3 C s 139 -5.343538 5 C px
254 4.840137 9 C s 192 4.747767 7 C s
275 -4.712882 10 C s 285 4.671832 10 C py
Vector 190 Occ=0.000000D+00 E= 1.511510D+00
MO Center= 1.2D+00, 5.8D-01, -2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.957124 9 C s 192 -8.205676 7 C s
223 4.863508 8 C py 76 -4.695116 3 C s
221 -4.689409 8 C s 252 3.777934 9 C py
134 3.580451 5 C s 225 3.113159 8 C s
51 -3.065806 2 C s 135 -3.013874 5 C px
Vector 191 Occ=0.000000D+00 E= 1.517137D+00
MO Center= 9.6D-01, 2.9D-01, -1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.228156 5 C s 250 -13.405624 9 C s
254 8.417015 9 C s 76 -7.101762 3 C s
80 -6.848235 3 C s 139 -6.503054 5 C px
279 5.864169 10 C s 280 5.646129 10 C px
163 -5.070938 6 C s 251 4.443069 9 C px
Vector 192 Occ=0.000000D+00 E= 1.523985D+00
MO Center= 1.3D+00, 3.5D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.847528 9 C s 221 -11.817394 8 C s
163 8.646805 6 C s 252 8.497997 9 C py
136 -7.494613 5 C py 223 7.408309 8 C py
192 -6.793607 7 C s 255 -6.402694 9 C px
279 -6.327622 10 C s 227 -6.199006 8 C py
Vector 193 Occ=0.000000D+00 E= 1.546024D+00
MO Center= 2.0D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 8.256689 5 C px 225 6.672361 8 C s
167 -6.600525 6 C s 250 6.510727 9 C s
80 5.656984 3 C s 134 -5.572653 5 C s
51 5.070389 2 C s 227 5.040251 8 C py
254 -4.481583 9 C s 138 4.267566 5 C s
Vector 194 Occ=0.000000D+00 E= 1.549717D+00
MO Center= 1.9D+00, 7.0D-01, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.443462 5 C s 192 -7.977979 7 C s
163 -6.386011 6 C s 225 -6.330133 8 C s
255 6.251899 9 C px 80 5.610143 3 C s
221 5.159568 8 C s 283 5.172285 10 C s
51 -4.695421 2 C s 222 -4.140801 8 C px
Vector 195 Occ=0.000000D+00 E= 1.560229D+00
MO Center= 3.3D-01, 6.1D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.676003 5 C py 163 -6.998201 6 C s
51 6.726435 2 C s 164 6.314711 6 C px
165 6.317897 6 C py 167 -6.232167 6 C s
135 5.870369 5 C px 196 5.781469 7 C s
284 5.636713 10 C px 77 5.384224 3 C px
Vector 196 Occ=0.000000D+00 E= 1.572218D+00
MO Center= 1.3D+00, 4.1D-01, -7.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.492293 5 C py 221 6.411329 8 C s
279 6.358632 10 C s 192 -6.106785 7 C s
250 -5.453132 9 C s 164 4.255497 6 C px
252 -4.244424 9 C py 165 3.613743 6 C py
223 -3.565335 8 C py 255 3.463533 9 C px
Vector 197 Occ=0.000000D+00 E= 1.579308D+00
MO Center= 1.1D+00, 2.1D-02, -6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.405406 8 C s 80 -9.180306 3 C s
138 -7.227069 5 C s 196 7.217698 7 C s
254 6.840962 9 C s 169 -6.380894 6 C py
192 -5.596217 7 C s 197 -5.020988 7 C px
285 4.773227 10 C py 139 -4.524682 5 C px
Vector 198 Occ=0.000000D+00 E= 1.597446D+00
MO Center= 1.2D-01, -1.9D-01, 3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.556524 2 C s 283 -7.270270 10 C s
254 -7.109158 9 C s 225 6.943026 8 C s
136 -5.877183 5 C py 221 -5.654379 8 C s
196 5.622623 7 C s 250 -5.279311 9 C s
280 5.223680 10 C px 227 -4.935837 8 C py
Vector 199 Occ=0.000000D+00 E= 1.624140D+00
MO Center= 8.7D-02, 3.1D-01, 4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.350666 5 C py 279 11.833502 10 C s
281 7.798771 10 C py 163 -5.818820 6 C s
134 -5.620350 5 C s 196 5.580078 7 C s
76 5.540010 3 C s 168 -5.347062 6 C px
51 4.608466 2 C s 165 4.506086 6 C py
Vector 200 Occ=0.000000D+00 E= 1.636043D+00
MO Center= 1.4D+00, 6.9D-01, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.065605 7 C s 134 13.313593 5 C s
163 -12.282102 6 C s 221 -11.280432 8 C s
279 -10.669767 10 C s 250 10.460963 9 C s
47 -7.011876 2 C s 254 -5.993041 9 C s
222 4.759843 8 C px 168 -4.732740 6 C px
Vector 201 Occ=0.000000D+00 E= 1.654365D+00
MO Center= 2.2D-02, 2.7D-03, 5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.700235 2 C s 225 8.673318 8 C s
163 -6.874151 6 C s 168 -6.465898 6 C px
136 5.657894 5 C py 51 -5.309376 2 C s
165 4.910590 6 C py 43 -4.096719 2 C s
134 3.948096 5 C s 135 3.861205 5 C px
Vector 202 Occ=0.000000D+00 E= 1.674649D+00
MO Center= -3.1D-01, -2.1D-01, 7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.469389 2 C s 80 -16.653669 3 C s
134 15.819098 5 C s 279 -15.578601 10 C s
254 11.778912 9 C s 76 -10.407495 3 C s
47 8.514912 2 C s 284 -8.436324 10 C px
255 -7.721162 9 C px 163 -7.627103 6 C s
Vector 203 Occ=0.000000D+00 E= 1.687522D+00
MO Center= 1.2D+00, 3.5D-01, -2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.657760 8 C s 196 -12.403477 7 C s
221 -10.647629 8 C s 192 6.488923 7 C s
283 -6.431077 10 C s 47 5.945787 2 C s
226 -5.737237 8 C px 250 5.717097 9 C s
138 5.638332 5 C s 134 -5.407846 5 C s
Vector 204 Occ=0.000000D+00 E= 1.695642D+00
MO Center= 2.3D+00, 4.1D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.511238 8 C s 196 -16.305104 7 C s
221 -16.300697 8 C s 192 13.497304 7 C s
250 13.191912 9 C s 138 13.104218 5 C s
283 -12.230244 10 C s 226 -8.443378 8 C px
51 -7.696624 2 C s 279 -7.540202 10 C s
Vector 205 Occ=0.000000D+00 E= 1.705341D+00
MO Center= 1.2D+00, 1.0D+00, -5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.608642 9 C s 163 -19.048536 6 C s
51 -16.972289 2 C s 196 -15.747399 7 C s
192 13.871351 7 C s 139 -13.251162 5 C px
140 11.557493 5 C py 167 9.051502 6 C s
283 8.441313 10 C s 256 8.354335 9 C py
Vector 206 Occ=0.000000D+00 E= 1.708885D+00
MO Center= 6.7D-01, -6.2D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.674927 10 C s 51 16.329128 2 C s
196 -15.651553 7 C s 250 -14.136586 9 C s
134 -12.124206 5 C s 163 11.537555 6 C s
221 8.287306 8 C s 192 -6.611925 7 C s
140 6.031788 5 C py 168 5.910132 6 C px
Vector 207 Occ=0.000000D+00 E= 1.745146D+00
MO Center= -8.5D-02, 9.5D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.646168 7 C s 138 -7.682726 5 C s
134 -7.305645 5 C s 47 -7.033181 2 C s
76 6.967902 3 C s 163 6.714487 6 C s
80 -4.985083 3 C s 225 -4.957161 8 C s
139 -4.646668 5 C px 72 -4.238681 3 C s
Vector 208 Occ=0.000000D+00 E= 1.775762D+00
MO Center= 8.8D-01, 5.4D-01, 1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.909813 3 C s 134 -4.381823 5 C s
80 3.771155 3 C s 254 -3.185381 9 C s
225 3.028180 8 C s 47 2.813670 2 C s
135 2.725842 5 C px 138 2.457586 5 C s
152 2.297663 5 C dyz 168 -2.243183 6 C px
Vector 209 Occ=0.000000D+00 E= 1.812499D+00
MO Center= -8.2D-01, 3.1D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.425950 2 C s 51 -9.799237 2 C s
168 -7.607091 6 C px 135 6.062725 5 C px
77 5.913381 3 C px 80 5.725034 3 C s
134 -5.302855 5 C s 255 4.942961 9 C px
140 -4.718212 5 C py 225 4.740223 8 C s
Vector 210 Occ=0.000000D+00 E= 1.855751D+00
MO Center= 1.9D+00, 1.4D+00, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.220354 6 C px 227 -8.485690 8 C py
167 7.900749 6 C s 197 7.346530 7 C px
134 -6.858240 5 C s 255 -6.047217 9 C px
51 5.401132 2 C s 165 -5.407517 6 C py
136 -5.133275 5 C py 140 5.012181 5 C py
Vector 211 Occ=0.000000D+00 E= 1.871258D+00
MO Center= 1.5D+00, 3.8D-01, -2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.212714 5 C s 250 7.480845 9 C s
279 -6.870814 10 C s 163 -6.419802 6 C s
281 -4.934137 10 C py 76 -3.891704 3 C s
330 3.506103 14 H s 221 -3.238283 8 C s
6 3.039796 1 Cl s 235 -2.901054 8 C dxx
Vector 212 Occ=0.000000D+00 E= 1.896172D+00
MO Center= 1.4D-01, -3.4D-01, -2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.427665 1 Cl s 227 5.962889 8 C py
283 4.914214 10 C s 255 4.709573 9 C px
197 -4.441533 7 C px 47 -4.011577 2 C s
284 3.552925 10 C px 168 -3.353832 6 C px
167 -3.270255 6 C s 169 -3.275973 6 C py
Vector 213 Occ=0.000000D+00 E= 1.916861D+00
MO Center= -8.5D-01, -1.5D-01, -4.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.203702 1 Cl s 225 -4.758159 8 C s
22 -3.771079 1 Cl s 47 -3.538456 2 C s
37 -3.304727 1 Cl dzz 32 -3.158524 1 Cl dxx
35 -3.156318 1 Cl dyy 139 -3.075555 5 C px
135 -2.866235 5 C px 76 -2.641982 3 C s
Vector 214 Occ=0.000000D+00 E= 1.948459D+00
MO Center= 5.5D-01, 6.7D-01, 8.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.174097 6 C s 227 -4.033128 8 C py
197 3.851073 7 C px 283 -3.466672 10 C s
340 3.345296 15 H s 255 -3.171526 9 C px
284 -3.163476 10 C px 169 3.143333 6 C py
164 -3.071986 6 C px 320 -3.031024 13 H s
Vector 215 Occ=0.000000D+00 E= 1.971597D+00
MO Center= -6.6D-01, 1.9D-02, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.331395 1 Cl s 279 7.259541 10 C s
250 -4.606581 9 C s 136 4.213692 5 C py
281 3.053881 10 C py 135 -2.733320 5 C px
47 -2.360361 2 C s 254 2.284569 9 C s
35 -2.259839 1 Cl dyy 32 -2.193513 1 Cl dxx
Vector 216 Occ=0.000000D+00 E= 2.055693D+00
MO Center= -9.4D-01, 6.9D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.792967 2 C s 6 6.273655 1 Cl s
43 4.468990 2 C s 90 -3.820959 3 C dxx
105 3.681839 4 O s 72 -2.826480 3 C s
22 -2.672856 1 Cl s 64 2.665005 2 C dyy
66 2.629958 2 C dzz 148 2.602901 5 C dxx
Vector 217 Occ=0.000000D+00 E= 2.130423D+00
MO Center= 2.1D+00, -3.0D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.736681 8 C s 135 4.467931 5 C px
251 -4.182853 9 C px 223 -4.008867 8 C py
279 -3.701257 10 C s 280 -3.695559 10 C px
294 3.699098 10 C dxy 47 3.272334 2 C s
136 3.041287 5 C py 252 -2.832475 9 C py
Vector 218 Occ=0.000000D+00 E= 2.154558D+00
MO Center= 2.1D+00, 2.0D-01, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.469281 9 C s 236 3.905564 8 C dxy
279 -3.911033 10 C s 223 3.587261 8 C py
265 3.604783 9 C dxy 51 3.022789 2 C s
294 2.783499 10 C dxy 254 2.653167 9 C s
178 2.558148 6 C dxy 196 -2.490761 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188763D+00
MO Center= 1.0D+00, 1.3D+00, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.943295 7 C s 207 -3.760368 7 C dxy
51 3.377695 2 C s 238 -3.352272 8 C dyy
225 -3.283949 8 C s 134 -3.217915 5 C s
135 3.001796 5 C px 164 -2.876161 6 C px
178 -2.716241 6 C dxy 206 2.592088 7 C dxx
Vector 220 Occ=0.000000D+00 E= 2.205620D+00
MO Center= 4.9D-01, 7.2D-01, 3.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.883503 8 C dyy 265 -4.760869 9 C dxy
279 4.196727 10 C s 136 3.993454 5 C py
294 -3.791035 10 C dxy 207 3.247268 7 C dxy
264 -3.218113 9 C dxx 178 3.187691 6 C dxy
47 -3.044691 2 C s 151 -3.010029 5 C dyy
Vector 221 Occ=0.000000D+00 E= 2.245303D+00
MO Center= 3.7D-01, 7.4D-01, 4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.640177 10 C s 76 5.531947 3 C s
151 5.015130 5 C dyy 134 -4.742164 5 C s
177 -4.712578 6 C dxx 130 4.235231 5 C s
149 -4.027762 5 C dxy 296 -3.827677 10 C dyy
196 -3.499151 7 C s 188 3.462805 7 C s
Vector 222 Occ=0.000000D+00 E= 2.291791D+00
MO Center= -2.0D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.426770 5 C dxy 350 4.397379 16 H s
91 4.114581 3 C dxy 246 3.996188 9 C s
293 -3.822028 10 C dxx 76 3.591660 3 C s
296 -3.592070 10 C dyy 196 3.465048 7 C s
267 3.393848 9 C dyy 148 3.287498 5 C dxx
Vector 223 Occ=0.000000D+00 E= 2.401643D+00
MO Center= 8.2D-02, -1.7D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -6.567926 16 H s 294 6.511933 10 C dxy
148 -4.789383 5 C dxx 296 4.785551 10 C dyy
178 -4.749681 6 C dxy 254 -4.431630 9 C s
284 4.235843 10 C px 265 4.190648 9 C dxy
225 -3.939055 8 C s 151 3.842544 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.424108D+00
MO Center= -1.8D+00, -1.4D+00, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.857457 2 C s 250 -2.489856 9 C s
148 -2.293830 5 C dxx 320 -2.116574 13 H s
178 -2.073879 6 C dxy 350 -1.885820 16 H s
77 1.858847 3 C px 196 -1.770183 7 C s
235 -1.742313 8 C dxx 330 1.670024 14 H s
Vector 225 Occ=0.000000D+00 E= 2.456356D+00
MO Center= -2.0D+00, -1.5D+00, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.785320 7 C s 294 2.647617 10 C dxy
47 2.529857 2 C s 140 -2.280794 5 C py
225 -2.198035 8 C s 255 2.047475 9 C px
284 2.047281 10 C px 178 -1.977617 6 C dxy
350 -1.821573 16 H s 148 -1.759356 5 C dxx
Vector 226 Occ=0.000000D+00 E= 2.475908D+00
MO Center= 1.4D+00, 3.2D-01, -2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.685439 15 H s 265 9.913819 9 C dxy
350 -8.183710 16 H s 267 -7.977079 9 C dyy
294 7.933583 10 C dxy 250 7.391414 9 C s
235 6.710045 8 C dxx 330 -6.710395 14 H s
296 6.411859 10 C dyy 246 -6.365010 9 C s
Vector 227 Occ=0.000000D+00 E= 2.515654D+00
MO Center= -2.2D+00, -1.6D+00, -1.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.653234 2 C s 76 -5.546054 3 C s
134 3.768668 5 C s 225 -3.398513 8 C s
81 2.518648 3 C px 47 2.353394 2 C s
168 2.211963 6 C px 82 2.131242 3 C py
196 -1.710878 7 C s 54 -1.512096 2 C pz
Vector 228 Occ=0.000000D+00 E= 2.553317D+00
MO Center= -2.2D+00, -1.7D+00, -6.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.668668 3 C s 284 6.388632 10 C px
254 -4.748913 9 C s 283 4.521052 10 C s
168 -4.355871 6 C px 255 4.103755 9 C px
225 -4.077321 8 C s 196 3.919505 7 C s
279 3.736988 10 C s 227 3.582091 8 C py
Vector 229 Occ=0.000000D+00 E= 2.564596D+00
MO Center= -2.1D+00, -1.6D+00, -7.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.706186 2 C pz 47 1.609903 2 C s
151 1.515678 5 C dyy 265 1.375810 9 C dxy
250 -1.361191 9 C s 16 -1.270295 1 Cl px
105 1.266628 4 O s 294 1.259393 10 C dxy
130 1.203640 5 C s 17 -1.178629 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.628350D+00
MO Center= -1.4D+00, -1.6D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.326566 2 C s 149 -4.093347 5 C dxy
250 -3.764346 9 C s 91 -3.343057 3 C dxy
279 3.303580 10 C s 81 3.281178 3 C px
82 2.967254 3 C py 296 -2.930829 10 C dyy
350 2.711088 16 H s 340 -2.623099 15 H s
Vector 231 Occ=0.000000D+00 E= 2.645552D+00
MO Center= -2.1D+00, -1.4D+00, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.554039 3 C s 51 -4.852307 2 C s
284 3.865737 10 C px 254 -3.666324 9 C s
105 3.574913 4 O s 255 3.529561 9 C px
285 -2.956772 10 C py 283 2.877669 10 C s
227 2.683324 8 C py 134 -2.595327 5 C s
Vector 232 Occ=0.000000D+00 E= 2.670907D+00
MO Center= -1.6D+00, -6.8D-01, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.786446 10 C s 196 3.985387 7 C s
149 -3.475706 5 C dxy 138 -3.276122 5 C s
91 -3.196798 3 C dxy 296 -3.123204 10 C dyy
350 3.118802 16 H s 80 -3.050453 3 C s
250 -3.057051 9 C s 275 -3.052375 10 C s
Vector 233 Occ=0.000000D+00 E= 2.731674D+00
MO Center= -1.6D+00, 8.8D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.772372 4 O s 78 -5.708775 3 C py
107 -4.476475 4 O py 134 -4.488183 5 C s
47 -4.260036 2 C s 109 3.758924 4 O s
91 3.602563 3 C dxy 51 -3.540085 2 C s
77 3.517896 3 C px 72 -3.185867 3 C s
Vector 234 Occ=0.000000D+00 E= 2.800674D+00
MO Center= -9.5D-01, -8.3D-01, 9.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.925101 1 Cl s 51 -2.971645 2 C s
105 -2.868110 4 O s 134 2.410226 5 C s
196 -1.973198 7 C s 225 1.891811 8 C s
279 -1.730734 10 C s 78 1.475849 3 C py
22 1.311282 1 Cl s 48 1.295111 2 C px
Vector 235 Occ=0.000000D+00 E= 2.815971D+00
MO Center= 8.4D-01, -9.7D-02, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.158293 1 Cl s 51 -2.900795 2 C s
80 2.750910 3 C s 254 -2.310831 9 C s
138 2.171088 5 C s 139 2.089728 5 C px
47 -2.045481 2 C s 196 -1.653613 7 C s
285 -1.498547 10 C py 302 1.397584 11 H s
Vector 236 Occ=0.000000D+00 E= 2.920231D+00
MO Center= -1.9D-01, -2.6D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.265726 3 C s 47 3.035651 2 C s
300 -2.726046 11 H s 76 -2.517856 3 C s
225 -2.462258 8 C s 256 2.451552 9 C py
283 2.416960 10 C s 284 2.195503 10 C px
285 -2.155677 10 C py 51 -2.005665 2 C s
Vector 237 Occ=0.000000D+00 E= 2.965271D+00
MO Center= 2.2D+00, 3.6D-01, -4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.226035 8 C pz 80 1.209678 3 C s
279 1.187917 10 C s 196 -1.162349 7 C s
76 -1.030970 3 C s 285 -1.009721 10 C py
135 -0.977570 5 C px 216 -0.923434 8 C pz
352 -0.917978 16 H s 302 0.831935 11 H s
Vector 238 Occ=0.000000D+00 E= 2.972285D+00
MO Center= 1.3D+00, 4.9D-01, -8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.643718 2 C s 310 1.971341 12 H s
139 1.625637 5 C px 82 1.601977 3 C py
80 -1.246976 3 C s 83 -1.120572 3 C pz
283 -1.096488 10 C s 81 1.080022 3 C px
284 -1.078648 10 C px 168 1.055917 6 C px
Vector 239 Occ=0.000000D+00 E= 2.982912D+00
MO Center= 3.3D-01, -3.2D-01, 3.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.313404 9 C s 310 3.371791 12 H s
340 3.213069 15 H s 80 -2.906152 3 C s
77 -2.516752 3 C px 134 2.317742 5 C s
135 -2.296945 5 C px 48 2.031090 2 C px
284 -1.948145 10 C px 51 1.916803 2 C s
Vector 240 Occ=0.000000D+00 E= 3.009095D+00
MO Center= 1.9D+00, -7.8D-02, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -4.242324 9 C s 51 4.130462 2 C s
340 -3.465575 15 H s 139 2.774267 5 C px
330 -2.749237 14 H s 310 2.384072 12 H s
252 -2.201118 9 C py 196 2.083050 7 C s
167 -2.037956 6 C s 76 2.024795 3 C s
Vector 241 Occ=0.000000D+00 E= 3.034132D+00
MO Center= 5.7D-01, 1.8D-01, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.366702 2 C s 310 -2.717061 12 H s
81 1.729562 3 C px 163 1.684438 6 C s
43 1.535910 2 C s 168 1.448858 6 C px
135 -1.245167 5 C px 300 -1.241773 11 H s
47 1.149607 2 C s 54 -1.131472 2 C pz
Vector 242 Occ=0.000000D+00 E= 3.061619D+00
MO Center= 2.4D-01, -1.5D-01, 4.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.099925 2 C s 300 -3.736243 11 H s
76 -2.882459 3 C s 78 2.382311 3 C py
163 2.120236 6 C s 350 2.069546 16 H s
135 -1.914223 5 C px 48 1.662641 2 C px
279 1.559497 10 C s 281 1.538017 10 C py
Vector 243 Occ=0.000000D+00 E= 3.093245D+00
MO Center= -6.0D-02, 4.7D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.047020 2 C s 47 -2.048271 2 C s
196 -1.871881 7 C s 279 1.779871 10 C s
76 1.656781 3 C s 310 1.511404 12 H s
78 -1.497793 3 C py 254 1.396137 9 C s
250 -1.284767 9 C s 133 -1.172354 5 C pz
Vector 244 Occ=0.000000D+00 E= 3.139500D+00
MO Center= 6.5D-01, 1.3D+00, 2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 5.039862 13 H s 163 4.669526 6 C s
350 -3.631062 16 H s 159 -3.379649 6 C s
165 -3.228744 6 C py 196 2.937561 7 C s
250 2.835090 9 C s 164 2.616301 6 C px
192 -2.414100 7 C s 281 -2.409083 10 C py
Vector 245 Occ=0.000000D+00 E= 3.150212D+00
MO Center= 1.3D+00, 2.6D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -3.683594 5 C s 225 -3.599893 8 C s
76 3.436001 3 C s 283 3.348970 10 C s
330 -3.269230 14 H s 222 2.741677 8 C px
47 -2.704593 2 C s 281 2.605318 10 C py
51 -2.526685 2 C s 227 2.181366 8 C py
Vector 246 Occ=0.000000D+00 E= 3.199005D+00
MO Center= 1.2D+00, 9.1D-03, -8.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.709241 6 C s 135 3.687226 5 C px
196 3.617351 7 C s 221 3.618037 8 C s
47 3.591165 2 C s 254 -3.521346 9 C s
168 -3.359411 6 C px 279 -3.150744 10 C s
51 3.111338 2 C s 105 -3.054815 4 O s
Vector 247 Occ=0.000000D+00 E= 3.226488D+00
MO Center= 4.2D-01, 3.0D-01, 8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.340474 3 C s 284 -2.915999 10 C px
167 2.507778 6 C s 225 2.263140 8 C s
283 -1.939657 10 C s 81 -1.897810 3 C px
255 -1.904472 9 C px 227 -1.878205 8 C py
149 1.802897 5 C dxy 80 -1.687102 3 C s
Vector 248 Occ=0.000000D+00 E= 3.247368D+00
MO Center= 1.4D+00, 2.6D-01, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.225932 2 C s 221 2.001777 8 C s
47 1.989115 2 C s 300 -1.638759 11 H s
196 -1.259311 7 C s 222 -1.173913 8 C px
330 1.179295 14 H s 284 -1.101791 10 C px
250 -1.069693 9 C s 82 1.013458 3 C py
Vector 249 Occ=0.000000D+00 E= 3.273590D+00
MO Center= 6.3D-01, 5.9D-01, 2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.639526 6 C s 168 3.268052 6 C px
254 3.033027 9 C s 105 -2.930513 4 O s
196 -2.886208 7 C s 284 -2.754576 10 C px
140 2.378429 5 C py 255 -2.141143 9 C px
350 -2.064411 16 H s 227 -1.908499 8 C py
Vector 250 Occ=0.000000D+00 E= 3.277447D+00
MO Center= 1.4D+00, 6.1D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.670403 6 C px 196 -2.485698 7 C s
51 2.214119 2 C s 254 1.751455 9 C s
167 1.594794 6 C s 140 1.570806 5 C py
197 1.422896 7 C px 284 -1.409222 10 C px
255 -1.278875 9 C px 227 -1.214898 8 C py
Vector 251 Occ=0.000000D+00 E= 3.304051D+00
MO Center= 1.1D-01, 7.9D-01, 8.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.503457 4 O s 80 2.772820 3 C s
254 -2.730284 9 C s 167 -2.646408 6 C s
109 -2.221280 4 O s 140 -2.166957 5 C py
221 2.026631 8 C s 225 2.003109 8 C s
168 -1.934149 6 C px 139 1.857700 5 C px
Vector 252 Occ=0.000000D+00 E= 3.334620D+00
MO Center= 4.3D-01, 3.5D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.796346 4 O s 47 -3.706857 2 C s
80 3.683820 3 C s 225 -2.698790 8 C s
250 2.368237 9 C s 51 -2.281325 2 C s
78 -2.131093 3 C py 48 -1.938839 2 C px
284 1.834631 10 C px 279 -1.553539 10 C s
Vector 253 Occ=0.000000D+00 E= 3.337869D+00
MO Center= -6.3D-01, -8.6D-02, 6.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.252017 4 O s 80 4.433201 3 C s
254 -2.967200 9 C s 134 -2.869701 5 C s
310 2.849649 12 H s 139 2.508416 5 C px
284 2.249395 10 C px 255 2.013122 9 C px
167 -1.951598 6 C s 51 1.883280 2 C s
Vector 254 Occ=0.000000D+00 E= 3.364390D+00
MO Center= 1.2D+00, 8.7D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.870925 4 O s 51 4.596842 2 C s
279 -4.161374 10 C s 134 4.003216 5 C s
80 3.215732 3 C s 221 -3.168836 8 C s
250 2.605092 9 C s 163 -2.531355 6 C s
281 -2.532854 10 C py 252 2.511977 9 C py
Vector 255 Occ=0.000000D+00 E= 3.384096D+00
MO Center= 1.5D+00, 2.8D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.746463 9 C s 134 6.676155 5 C s
221 -6.677970 8 C s 279 -6.631217 10 C s
163 -4.605617 6 C s 225 4.565342 8 C s
281 -4.244702 10 C py 252 3.785054 9 C py
47 3.374730 2 C s 283 -3.190816 10 C s
Vector 256 Occ=0.000000D+00 E= 3.427672D+00
MO Center= 7.0D-01, 5.4D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.046752 9 C s 105 -2.830059 4 O s
300 -2.653130 11 H s 320 2.531072 13 H s
164 2.372239 6 C px 280 -2.176189 10 C px
279 -1.799094 10 C s 169 -1.789995 6 C py
251 -1.755957 9 C px 222 1.662449 8 C px
Vector 257 Occ=0.000000D+00 E= 3.440357D+00
MO Center= 1.0D-01, -8.6D-02, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.679121 5 C s 47 -2.883860 2 C s
300 -2.793443 11 H s 225 2.760400 8 C s
283 -2.420739 10 C s 43 2.256060 2 C s
281 -2.063310 10 C py 62 -1.804846 2 C dxy
135 1.789170 5 C px 46 1.672249 2 C pz
Vector 258 Occ=0.000000D+00 E= 3.460846D+00
MO Center= 1.5D+00, 1.8D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.757269 9 C s 76 -2.482499 3 C s
80 -2.355326 3 C s 134 2.067641 5 C s
283 -1.669165 10 C s 139 -1.603748 5 C px
285 1.546479 10 C py 246 -1.421341 9 C s
284 -1.427125 10 C px 256 -1.365457 9 C py
Vector 259 Occ=0.000000D+00 E= 3.467749D+00
MO Center= 1.8D+00, 4.2D-01, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.878469 9 C s 196 1.665357 7 C s
136 1.358238 5 C py 246 -1.334141 9 C s
225 -1.282312 8 C s 139 -1.263798 5 C px
138 -1.168996 5 C s 350 -1.161521 16 H s
280 -1.098846 10 C px 269 -1.054621 9 C dzz
Vector 260 Occ=0.000000D+00 E= 3.479288D+00
MO Center= 1.1D+00, 1.9D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.424641 5 C px 139 2.048475 5 C px
196 -2.014559 7 C s 255 1.962336 9 C px
80 1.887462 3 C s 167 -1.717730 6 C s
226 -1.707236 8 C px 281 -1.663130 10 C py
138 1.603207 5 C s 264 1.558739 9 C dxx
Vector 261 Occ=0.000000D+00 E= 3.494092D+00
MO Center= 1.1D+00, 3.2D-01, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.473669 2 C s 134 -3.041247 5 C s
221 2.901966 8 C s 76 -2.171702 3 C s
225 -2.115459 8 C s 47 1.729426 2 C s
163 1.479644 6 C s 78 1.425336 3 C py
279 1.396944 10 C s 340 -1.385050 15 H s
Vector 262 Occ=0.000000D+00 E= 3.499745D+00
MO Center= 3.0D-01, -1.2D-01, 2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.353807 2 C s 134 -3.277496 5 C s
105 2.877792 4 O s 76 -2.677086 3 C s
135 -2.554142 5 C px 281 2.154349 10 C py
225 -1.896953 8 C s 49 1.732390 2 C py
138 -1.677353 5 C s 279 1.649931 10 C s
Vector 263 Occ=0.000000D+00 E= 3.504695D+00
MO Center= 6.4D-01, -3.5D-02, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.572642 9 C s 47 2.502020 2 C s
279 -2.001837 10 C s 221 -1.948482 8 C s
163 -1.758423 6 C s 80 -1.640462 3 C s
134 1.558832 5 C s 246 -1.501708 9 C s
280 -1.247869 10 C px 251 -1.204994 9 C px
Vector 264 Occ=0.000000D+00 E= 3.542313D+00
MO Center= 5.9D-01, 3.6D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.146905 3 C s 80 -2.734059 3 C s
105 -1.919075 4 O s 225 1.895990 8 C s
163 -1.683717 6 C s 254 1.681118 9 C s
284 -1.626509 10 C px 136 1.565205 5 C py
250 1.355114 9 C s 134 -1.274735 5 C s
Vector 265 Occ=0.000000D+00 E= 3.557603D+00
MO Center= 9.9D-01, 4.4D-01, -9.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.065881 6 C s 250 -4.436795 9 C s
279 3.587138 10 C s 225 -3.167112 8 C s
138 -2.649641 5 C s 135 -2.313092 5 C px
281 2.303659 10 C py 192 -2.222350 7 C s
284 2.204402 10 C px 196 1.942121 7 C s
Vector 266 Occ=0.000000D+00 E= 3.562920D+00
MO Center= 7.8D-01, 3.1D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.918760 5 C s 78 2.006381 3 C py
279 -1.940226 10 C s 281 -1.838502 10 C py
47 1.570617 2 C s 76 -1.554861 3 C s
80 1.556907 3 C s 250 1.547133 9 C s
254 -1.470939 9 C s 136 -1.444887 5 C py
Vector 267 Occ=0.000000D+00 E= 3.587897D+00
MO Center= 1.3D-01, 5.8D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.435032 2 C s 134 2.440033 5 C s
78 2.087312 3 C py 275 -1.786592 10 C s
350 1.547186 16 H s 192 -1.503582 7 C s
136 -1.453730 5 C py 296 -1.442738 10 C dyy
62 1.302744 2 C dxy 300 1.223807 11 H s
Vector 268 Occ=0.000000D+00 E= 3.599741D+00
MO Center= 1.1D+00, 1.3D-01, -4.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.046859 5 C s 221 -3.642992 8 C s
225 -3.281341 8 C s 279 3.181760 10 C s
192 -2.818196 7 C s 256 2.479689 9 C py
252 2.333265 9 C py 149 -2.146797 5 C dxy
285 -2.116980 10 C py 164 1.934756 6 C px
Vector 269 Occ=0.000000D+00 E= 3.618562D+00
MO Center= 8.5D-01, 2.2D-01, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.079592 10 C s 134 -5.310463 5 C s
250 -4.996948 9 C s 275 -3.088055 10 C s
281 2.980824 10 C py 221 2.844183 8 C s
252 -2.293555 9 C py 136 2.225054 5 C py
340 -2.039936 15 H s 246 2.029667 9 C s
Vector 270 Occ=0.000000D+00 E= 3.650651D+00
MO Center= 1.0D+00, 4.7D-01, -5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.342560 3 C s 221 5.735608 8 C s
192 -4.295427 7 C s 168 -4.168039 6 C px
254 -3.971584 9 C s 135 3.551607 5 C px
340 -3.553701 15 H s 136 3.515005 5 C py
252 -3.265395 9 C py 163 -3.230700 6 C s
Vector 271 Occ=0.000000D+00 E= 3.658544D+00
MO Center= -8.2D-02, 4.2D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.600242 8 C s 279 2.598230 10 C s
250 -2.400570 9 C s 134 -2.163150 5 C s
51 1.984638 2 C s 139 1.813765 5 C px
136 1.766669 5 C py 192 -1.760284 7 C s
167 -1.739818 6 C s 77 1.584081 3 C px
Vector 272 Occ=0.000000D+00 E= 3.661338D+00
MO Center= 8.2D-01, 2.3D-01, -1.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.866937 10 C s 105 3.349958 4 O s
250 -3.359107 9 C s 134 -2.945074 5 C s
136 2.852326 5 C py 78 -2.556783 3 C py
221 2.216574 8 C s 192 -1.965065 7 C s
47 -1.892872 2 C s 281 1.577533 10 C py
Vector 273 Occ=0.000000D+00 E= 3.672738D+00
MO Center= -2.3D-01, -2.6D-01, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -6.201113 9 C s 47 5.808033 2 C s
51 -4.842007 2 C s 279 4.566832 10 C s
221 3.773561 8 C s 192 -3.540505 7 C s
80 2.973330 3 C s 196 2.816139 7 C s
134 -2.543293 5 C s 168 -2.392484 6 C px
Vector 274 Occ=0.000000D+00 E= 3.682133D+00
MO Center= 1.6D+00, 5.6D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.611552 9 C s 134 6.322015 5 C s
80 -5.911820 3 C s 139 -4.713974 5 C px
192 4.059839 7 C s 279 -3.851031 10 C s
138 -3.754948 5 C s 225 -3.730334 8 C s
163 -3.300035 6 C s 251 -3.071345 9 C px
Vector 275 Occ=0.000000D+00 E= 3.693791D+00
MO Center= 5.6D-01, 2.5D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.069139 3 C s 250 4.644410 9 C s
135 3.773426 5 C px 221 -2.974706 8 C s
279 -2.680059 10 C s 280 -2.649944 10 C px
163 -2.346496 6 C s 254 -2.227487 9 C s
51 -2.021741 2 C s 77 1.791149 3 C px
Vector 276 Occ=0.000000D+00 E= 3.729471D+00
MO Center= 1.0D+00, -3.7D-02, 4.7D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.048320 10 C s 136 3.376618 5 C py
134 -2.154374 5 C s 163 -2.058828 6 C s
78 -1.887328 3 C py 105 1.864960 4 O s
149 -1.837171 5 C dxy 168 1.709202 6 C px
310 -1.715842 12 H s 196 -1.675211 7 C s
Vector 277 Occ=0.000000D+00 E= 3.739025D+00
MO Center= 1.7D+00, 2.1D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.516881 10 C s 136 4.806838 5 C py
47 -4.058871 2 C s 78 -3.552671 3 C py
134 -3.209569 5 C s 80 -2.426835 3 C s
105 2.438146 4 O s 192 -2.357754 7 C s
138 -2.131188 5 C s 281 2.135201 10 C py
Vector 278 Occ=0.000000D+00 E= 3.747276D+00
MO Center= 1.1D+00, 2.5D-01, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.041715 9 C s 279 2.022021 10 C s
80 -1.807422 3 C s 139 -1.403904 5 C px
192 -1.266743 7 C s 51 1.250679 2 C s
310 -1.245537 12 H s 340 1.244137 15 H s
136 1.232420 5 C py 77 -1.203022 3 C px
Vector 279 Occ=0.000000D+00 E= 3.768545D+00
MO Center= 1.7D-01, 1.9D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.859700 10 C s 250 -4.862380 9 C s
192 -3.959584 7 C s 136 3.939011 5 C py
51 3.758179 2 C s 135 -3.685780 5 C px
138 -3.398483 5 C s 196 3.319069 7 C s
281 3.056835 10 C py 164 2.892018 6 C px
Vector 280 Occ=0.000000D+00 E= 3.775713D+00
MO Center= 1.3D+00, 6.4D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.833190 6 C s 192 -3.797082 7 C s
51 2.372529 2 C s 221 2.298269 8 C s
250 -2.214864 9 C s 134 -1.684862 5 C s
196 1.482468 7 C s 136 -1.416968 5 C py
138 -1.304213 5 C s 310 1.133885 12 H s
Vector 281 Occ=0.000000D+00 E= 3.805922D+00
MO Center= 1.2D+00, 9.3D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.697116 5 C px 196 -2.703245 7 C s
279 -2.651071 10 C s 254 2.524762 9 C s
77 2.393245 3 C px 192 -2.074036 7 C s
281 -1.826513 10 C py 340 1.784853 15 H s
267 -1.759770 9 C dyy 76 1.636569 3 C s
Vector 282 Occ=0.000000D+00 E= 3.818683D+00
MO Center= 1.6D+00, 9.6D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.907371 7 C s 221 -5.127950 8 C s
250 4.207107 9 C s 279 -3.808649 10 C s
227 -3.706628 8 C py 255 -3.086556 9 C px
254 -3.021222 9 C s 222 2.968307 8 C px
76 -2.591779 3 C s 196 2.603149 7 C s
Vector 283 Occ=0.000000D+00 E= 3.827866D+00
MO Center= 1.0D+00, 6.0D-01, -6.5D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.520696 6 C s 192 -6.645181 7 C s
250 -5.393947 9 C s 134 -5.318180 5 C s
136 -4.637470 5 C py 221 4.303675 8 C s
165 -3.398385 6 C py 135 -3.295288 5 C px
254 2.942593 9 C s 280 2.835859 10 C px
Vector 284 Occ=0.000000D+00 E= 3.849398D+00
MO Center= 1.3D+00, 4.5D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.680971 5 C s 192 6.217640 7 C s
221 -5.025990 8 C s 163 -4.927658 6 C s
227 3.740031 8 C py 279 -3.287023 10 C s
223 -2.958078 8 C py 194 -2.903511 7 C py
281 -2.872090 10 C py 168 -2.724478 6 C px
Vector 285 Occ=0.000000D+00 E= 3.866532D+00
MO Center= 1.3D+00, 6.9D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.932129 7 C s 163 -8.258669 6 C s
279 -7.999830 10 C s 221 -7.720193 8 C s
134 7.042734 5 C s 250 6.284581 9 C s
135 5.142299 5 C px 281 -3.803754 10 C py
194 -3.387761 7 C py 165 2.953736 6 C py
Vector 286 Occ=0.000000D+00 E= 3.875803D+00
MO Center= 5.1D-01, 4.8D-01, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.798767 7 C s 279 -9.582462 10 C s
250 7.590507 9 C s 51 7.385354 2 C s
163 -6.707789 6 C s 221 -6.716036 8 C s
134 6.035760 5 C s 225 -5.427418 8 C s
135 4.704238 5 C px 139 3.635874 5 C px
Vector 287 Occ=0.000000D+00 E= 3.916572D+00
MO Center= 1.1D+00, 4.6D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.704854 8 C s 76 4.333430 3 C s
135 4.173246 5 C px 254 -4.136460 9 C s
192 3.916575 7 C s 250 3.803347 9 C s
279 -3.235582 10 C s 163 -3.212421 6 C s
275 2.970033 10 C s 77 2.741578 3 C px
Vector 288 Occ=0.000000D+00 E= 3.925314D+00
MO Center= 1.3D+00, 4.4D-01, -1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 3.551467 8 C s 135 -3.199567 5 C px
192 -3.096376 7 C s 163 3.053831 6 C s
279 2.929833 10 C s 254 2.734710 9 C s
76 -2.684971 3 C s 250 -2.585211 9 C s
51 -2.338542 2 C s 196 -2.293248 7 C s
Vector 289 Occ=0.000000D+00 E= 3.953902D+00
MO Center= 9.3D-01, 5.1D-01, -2.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.574915 7 C s 163 -4.740171 6 C s
192 3.839671 7 C s 254 -3.631736 9 C s
76 3.139742 3 C s 47 -2.580746 2 C s
135 2.312935 5 C px 236 -2.271143 8 C dxy
168 -2.192584 6 C px 193 -2.066487 7 C px
Vector 290 Occ=0.000000D+00 E= 3.999663D+00
MO Center= 6.6D-01, 3.5D-01, 3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.594273 10 C dyy 350 -4.123632 16 H s
135 -3.813908 5 C px 225 -3.243433 8 C s
149 3.197122 5 C dxy 340 2.809892 15 H s
51 -2.683170 2 C s 91 2.664129 3 C dxy
265 2.670797 9 C dxy 267 -2.412779 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019502D+00
MO Center= 1.1D-01, 3.3D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.115290 8 C s 196 4.307358 7 C s
168 -4.117736 6 C px 279 -3.940715 10 C s
265 3.907550 9 C dxy 135 3.769475 5 C px
294 3.759504 10 C dxy 350 -3.623427 16 H s
340 3.237632 15 H s 134 3.139786 5 C s
Vector 292 Occ=0.000000D+00 E= 4.057596D+00
MO Center= -5.9D-01, -9.3D-01, 9.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -2.837186 9 C s 77 2.585610 3 C px
105 2.502501 4 O s 80 2.370186 3 C s
135 2.149990 5 C px 139 2.109926 5 C px
167 -2.037349 6 C s 284 1.855965 10 C px
140 -1.677637 5 C py 255 1.663095 9 C px
Vector 293 Occ=0.000000D+00 E= 4.103233D+00
MO Center= 1.9D+00, -4.0D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.880605 3 C s 294 -2.929454 10 C dxy
192 2.362403 7 C s 265 -2.081420 9 C dxy
284 2.050699 10 C px 51 -1.959782 2 C s
350 1.733874 16 H s 151 -1.721988 5 C dyy
138 1.689052 5 C s 254 -1.630051 9 C s
Vector 294 Occ=0.000000D+00 E= 4.115042D+00
MO Center= 1.2D+00, -1.2D-01, 7.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.492202 10 C dxy 265 3.406917 9 C dxy
254 -2.915517 9 C s 192 -2.883925 7 C s
196 2.625888 7 C s 350 -2.083017 16 H s
238 -1.978993 8 C dyy 178 -1.841167 6 C dxy
151 1.779662 5 C dyy 167 -1.656971 6 C s
Vector 295 Occ=0.000000D+00 E= 4.125273D+00
MO Center= 1.2D+00, 4.1D-01, -7.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.421456 6 C px 227 -4.379986 8 C py
283 -3.711158 10 C s 197 3.517554 7 C px
255 -3.500790 9 C px 136 -3.471940 5 C py
284 -3.257839 10 C px 167 3.203392 6 C s
149 -3.146752 5 C dxy 236 -2.475405 8 C dxy
Vector 296 Occ=0.000000D+00 E= 4.147326D+00
MO Center= 4.1D-01, -4.1D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.507443 9 C s 80 3.484856 3 C s
51 -2.578594 2 C s 76 2.588364 3 C s
134 -2.508612 5 C s 284 1.821454 10 C px
138 1.560390 5 C s 77 1.545058 3 C px
140 -1.524532 5 C py 139 1.340886 5 C px
Vector 297 Occ=0.000000D+00 E= 4.159813D+00
MO Center= 2.6D+00, -3.9D-01, -4.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.593375 3 C s 80 1.344061 3 C s
51 -1.282168 2 C s 134 -1.281997 5 C s
254 -1.242354 9 C s 192 0.823958 7 C s
250 0.821654 9 C s 284 0.823536 10 C px
335 0.716032 14 H pz 345 -0.711685 15 H pz
Vector 298 Occ=0.000000D+00 E= 4.169242D+00
MO Center= 7.8D-01, 2.0D+00, 8.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.450182 2 C s 134 1.161619 5 C s
136 -1.095070 5 C py 325 1.014315 13 H pz
279 -0.986091 10 C s 328 -0.896177 13 H pz
47 0.848797 2 C s 225 -0.842072 8 C s
168 0.830092 6 C px 80 -0.818489 3 C s
Vector 299 Occ=0.000000D+00 E= 4.185053D+00
MO Center= -5.1D-01, -1.8D-01, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.193343 5 C s 279 -5.180150 10 C s
51 4.836036 2 C s 76 -3.844315 3 C s
163 -2.309248 6 C s 281 -2.201544 10 C py
275 2.188919 10 C s 80 -2.024509 3 C s
130 -1.947963 5 C s 192 1.936631 7 C s
Vector 300 Occ=0.000000D+00 E= 4.218097D+00
MO Center= -1.1D+00, -5.8D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.313902 5 C s 279 -3.462166 10 C s
192 2.728140 7 C s 76 -2.477553 3 C s
221 -2.141620 8 C s 275 2.045459 10 C s
130 -1.892844 5 C s 250 1.761246 9 C s
91 1.647375 3 C dxy 151 -1.497257 5 C dyy
Vector 301 Occ=0.000000D+00 E= 4.235838D+00
MO Center= 9.5D-01, 4.7D-01, 2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.533778 2 C s 196 -4.016207 7 C s
149 -3.328652 5 C dxy 279 3.158523 10 C s
168 2.673612 6 C px 235 2.670335 8 C dxx
330 -2.665217 14 H s 221 -2.467236 8 C s
217 2.226854 8 C s 163 -2.153918 6 C s
Vector 302 Occ=0.000000D+00 E= 4.242607D+00
MO Center= 7.1D-01, 2.7D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.216170 8 C s 192 -4.326186 7 C s
217 -3.791765 8 C s 225 -3.621561 8 C s
235 -3.410504 8 C dxx 330 3.378585 14 H s
267 2.725074 9 C dyy 246 2.663803 9 C s
254 2.547496 9 C s 250 -2.415075 9 C s
Vector 303 Occ=0.000000D+00 E= 4.245439D+00
MO Center= 1.4D+00, 1.8D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.148601 6 C s 250 -4.314839 9 C s
134 -3.920075 5 C s 265 -3.357682 9 C dxy
340 -3.328184 15 H s 246 2.662800 9 C s
51 2.404505 2 C s 159 -2.228016 6 C s
221 2.210617 8 C s 320 2.052244 13 H s
Vector 304 Occ=0.000000D+00 E= 4.278877D+00
MO Center= 1.0D+00, 7.5D-02, -2.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.664881 10 C s 163 4.024591 6 C s
148 3.304703 5 C dxx 134 -3.138093 5 C s
51 3.052920 2 C s 130 2.876058 5 C s
159 -2.499512 6 C s 320 2.431710 13 H s
180 -2.407336 6 C dyy 254 -2.211922 9 C s
Vector 305 Occ=0.000000D+00 E= 4.292858D+00
MO Center= 5.9D-01, 3.6D-02, 2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.336325 5 C s 279 -6.965580 10 C s
250 5.543713 9 C s 76 -2.932377 3 C s
139 -2.826559 5 C px 320 2.617095 13 H s
51 -2.521977 2 C s 130 -2.462562 5 C s
80 -2.296462 3 C s 221 -2.302999 8 C s
Vector 306 Occ=0.000000D+00 E= 4.325924D+00
MO Center= -1.1D-01, -4.2D-01, 6.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.528505 10 C s 250 -4.146840 9 C s
51 3.015643 2 C s 47 2.597342 2 C s
221 2.537454 8 C s 275 -2.269926 10 C s
296 -2.281106 10 C dyy 254 2.226398 9 C s
168 2.038952 6 C px 134 -1.996600 5 C s
Vector 307 Occ=0.000000D+00 E= 4.354173D+00
MO Center= 1.5D+00, 2.5D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.342916 9 C s 279 -6.909431 10 C s
192 4.383318 7 C s 196 -4.195274 7 C s
221 -3.749636 8 C s 251 -2.967258 9 C px
246 -2.799405 9 C s 148 2.762594 5 C dxx
340 2.736121 15 H s 164 -2.663262 6 C px
Vector 308 Occ=0.000000D+00 E= 4.369560D+00
MO Center= 1.0D+00, 3.2D-01, 1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.278796 8 C s 350 -4.849995 16 H s
279 -4.572125 10 C s 250 4.458262 9 C s
275 4.297664 10 C s 296 4.075754 10 C dyy
192 4.026953 7 C s 159 3.819117 6 C s
196 -3.602739 7 C s 283 -3.447892 10 C s
Vector 309 Occ=0.000000D+00 E= 4.427949D+00
MO Center= 2.9D+00, 4.6D-01, -6.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.947085 8 C s 250 -5.027586 9 C s
223 -4.277277 8 C py 252 -4.088795 9 C py
225 -3.725593 8 C s 283 3.413547 10 C s
281 2.909656 10 C py 265 2.866818 9 C dxy
255 2.838264 9 C px 227 2.786493 8 C py
Vector 310 Occ=0.000000D+00 E= 4.484834D+00
MO Center= 1.5D+00, -3.6D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.889723 9 C s 246 -3.439700 9 C s
196 3.310927 7 C s 238 2.936214 8 C dyy
275 2.903519 10 C s 264 -2.862327 9 C dxx
280 -2.654087 10 C px 134 -2.631747 5 C s
47 2.525732 2 C s 217 2.375772 8 C s
Vector 311 Occ=0.000000D+00 E= 4.521801D+00
MO Center= 1.4D+00, 5.2D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.261024 5 C py 280 -5.878276 10 C px
163 -5.200480 6 C s 223 -5.147109 8 C py
227 5.077665 8 C py 164 4.398416 6 C px
165 4.268771 6 C py 251 -4.285968 9 C px
168 -4.156304 6 C px 197 -3.880700 7 C px
Vector 312 Occ=0.000000D+00 E= 4.552072D+00
MO Center= 1.5D+00, 3.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.794179 10 C dxy 350 -6.743550 16 H s
265 6.211800 9 C dxy 340 6.188834 15 H s
196 -5.216854 7 C s 254 4.867118 9 C s
279 4.794332 10 C s 296 4.569994 10 C dyy
192 4.146096 7 C s 267 -3.595348 9 C dyy
Vector 313 Occ=0.000000D+00 E= 4.633493D+00
MO Center= 1.0D+00, 3.9D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.420172 5 C s 151 -5.603062 5 C dyy
340 5.043116 15 H s 246 -4.496287 9 C s
130 -4.212659 5 C s 163 -4.200041 6 C s
275 4.119118 10 C s 267 -4.054194 9 C dyy
293 3.892318 10 C dxx 178 3.861449 6 C dxy
Vector 314 Occ=0.000000D+00 E= 4.707938D+00
MO Center= -1.9D+00, -1.5D+00, -9.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.591221 1 Cl s 5 6.068566 1 Cl s
51 -5.660874 2 C s 32 -4.360054 1 Cl dxx
35 -4.324298 1 Cl dyy 37 -4.303736 1 Cl dzz
4 -3.552125 1 Cl s 26 -3.016917 1 Cl dxx
29 -3.021883 1 Cl dyy 31 -3.023518 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.724679D+00
MO Center= 2.8D-01, 2.6D-01, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.651926 3 C s 51 5.444892 2 C s
80 -4.851216 3 C s 178 4.306055 6 C dxy
330 -4.048840 14 H s 320 3.915910 13 H s
148 3.831707 5 C dxx 163 -3.845986 6 C s
254 3.586230 9 C s 225 -3.500882 8 C s
Vector 316 Occ=0.000000D+00 E= 4.843935D+00
MO Center= 1.9D+00, -3.2D-02, -3.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.393315 5 C px 250 3.320898 9 C s
80 3.039046 3 C s 320 2.909799 13 H s
178 2.890284 6 C dxy 138 2.841185 5 C s
163 -2.543882 6 C s 254 -2.235513 9 C s
196 -2.017278 7 C s 255 1.708871 9 C px
Vector 317 Occ=0.000000D+00 E= 4.861133D+00
MO Center= -2.7D-01, -3.1D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.236638 2 C s 279 3.096031 10 C s
294 2.537377 10 C dxy 350 -2.402527 16 H s
330 2.323315 14 H s 167 -2.256956 6 C s
192 -2.225494 7 C s 163 1.985733 6 C s
22 -1.935679 1 Cl s 81 1.874194 3 C px
Vector 318 Occ=0.000000D+00 E= 4.988001D+00
MO Center= 1.6D+00, 7.1D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.368421 2 C s 134 -3.399299 5 C s
139 2.609700 5 C px 178 -2.602499 6 C dxy
151 2.485257 5 C dyy 254 -2.440395 9 C s
225 2.151233 8 C s 279 2.000500 10 C s
221 1.975277 8 C s 167 -1.964297 6 C s
Vector 319 Occ=0.000000D+00 E= 5.110545D+00
MO Center= 8.8D-01, 3.5D-01, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.894379 5 C s 80 3.839119 3 C s
139 3.724916 5 C px 225 3.282085 8 C s
196 -3.198655 7 C s 254 -2.537924 9 C s
131 -1.900084 5 C px 51 -1.773059 2 C s
285 -1.660885 10 C py 169 1.431337 6 C py
Vector 320 Occ=0.000000D+00 E= 5.208233D+00
MO Center= -1.5D+00, 1.6D-01, 9.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.275258 3 C pz 91 1.219760 3 C dxy
51 1.166431 2 C s 139 1.157138 5 C px
80 1.089317 3 C s 53 1.063385 2 C py
81 1.066572 3 C px 255 1.016802 9 C px
104 0.998439 4 O pz 57 0.970820 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.222437D+00
MO Center= 8.4D-01, 1.5D+00, -6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.845097 8 C s 168 2.639046 6 C px
254 2.369998 9 C s 226 1.964189 8 C px
140 1.934110 5 C py 167 1.706108 6 C s
189 -1.442468 7 C px 80 -1.316300 3 C s
322 1.290916 13 H s 196 -1.229827 7 C s
Vector 322 Occ=0.000000D+00 E= 5.247729D+00
MO Center= 2.0D+00, 2.8D-01, -3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.822325 5 C dxy 267 1.697957 9 C dyy
350 1.560746 16 H s 132 1.433869 5 C py
161 1.433228 6 C py 217 -1.378724 8 C s
218 1.372441 8 C px 277 1.341089 10 C py
246 1.322928 9 C s 294 -1.222130 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263423D+00
MO Center= -6.6D-01, 7.6D-01, 5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.027204 2 C s 225 1.653447 8 C s
283 -1.637707 10 C s 149 -1.489015 5 C dxy
80 -1.420460 3 C s 136 -1.363849 5 C py
280 1.228732 10 C px 91 -1.216498 3 C dxy
284 -1.134797 10 C px 250 -1.109929 9 C s
Vector 324 Occ=0.000000D+00 E= 5.321043D+00
MO Center= 1.8D+00, -8.4D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.398415 10 C dxy 265 3.326838 9 C dxy
296 2.820059 10 C dyy 350 -2.734530 16 H s
340 2.719869 15 H s 267 -2.553975 9 C dyy
246 -2.461663 9 C s 275 2.313577 10 C s
196 -2.137936 7 C s 76 -2.055660 3 C s
Vector 325 Occ=0.000000D+00 E= 5.374568D+00
MO Center= 1.5D+00, 4.9D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.902728 5 C dxy 276 -2.411493 10 C px
51 -2.334092 2 C s 227 2.324285 8 C py
247 -2.199306 9 C px 283 2.206105 10 C s
132 2.145056 5 C py 219 -2.154000 8 C py
236 1.979922 8 C dxy 255 1.837785 9 C px
Vector 326 Occ=0.000000D+00 E= 5.553912D+00
MO Center= -1.2D+00, 1.1D+00, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -3.620778 5 C dxy 47 3.328122 2 C s
135 2.940067 5 C px 77 2.880757 3 C px
167 2.600816 6 C s 196 -2.146902 7 C s
51 -2.061085 2 C s 134 -1.968562 5 C s
296 -1.920019 10 C dyy 138 1.864781 5 C s
Vector 327 Occ=0.000000D+00 E= 6.386985D+00
MO Center= -1.5D+00, 1.3D+00, 3.8D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.510041 3 C dxy 73 2.114597 3 C px
74 -1.977163 3 C py 103 -1.870822 4 O py
151 1.878732 5 C dyy 163 1.853784 6 C s
294 1.677909 10 C dxy 72 -1.577786 3 C s
93 -1.500959 3 C dyy 102 1.493800 4 O px
Vector 328 Occ=0.000000D+00 E= 6.956424D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.506987 2 C s 225 -1.383322 8 C s
196 1.309943 7 C s 115 1.264125 4 O dxz
284 1.240912 10 C px 167 -0.993128 6 C s
117 0.855352 4 O dyz 283 0.813364 10 C s
138 -0.723261 5 C s 255 0.692889 9 C px
Vector 329 Occ=0.000000D+00 E= 7.021198D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.745425 2 C s 139 1.357682 5 C px
91 -1.290799 3 C dxy 138 1.235912 5 C s
196 -1.230811 7 C s 80 1.180550 3 C s
254 -1.158102 9 C s 47 -1.110173 2 C s
283 -1.051600 10 C s 169 1.027226 6 C py
Vector 330 Occ=0.000000D+00 E= 7.193828D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.388513 4 O dyz 115 -1.175184 4 O dxz
123 -1.031454 4 O dyz 134 -0.883411 5 C s
121 0.868930 4 O dxz 136 0.855006 5 C py
94 -0.653328 3 C dyz 279 0.637246 10 C s
92 0.562088 3 C dxz 284 0.563677 10 C px
Vector 331 Occ=0.000000D+00 E= 7.405765D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.521284 5 C dxy 80 1.357652 3 C s
105 -1.345741 4 O s 279 -1.307710 10 C s
93 1.287947 3 C dyy 91 1.232370 3 C dxy
138 1.183065 5 C s 106 -1.170232 4 O px
47 1.159222 2 C s 78 1.147526 3 C py
Vector 332 Occ=0.000000D+00 E= 7.457466D+00
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.259530 4 O s 134 -3.037097 5 C s
78 -2.755627 3 C py 47 -2.725423 2 C s
279 2.697026 10 C s 90 -2.548723 3 C dxx
51 -2.388491 2 C s 107 -2.394011 4 O py
93 -2.092364 3 C dyy 76 1.850761 3 C s
Vector 333 Occ=0.000000D+00 E= 8.748946D+00
MO Center= 1.8D+00, 3.0D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.579483 9 C s 275 3.275202 10 C s
217 2.966840 8 C s 130 2.814867 5 C s
159 2.513314 6 C s 188 2.392303 7 C s
279 2.388681 10 C s 250 2.274958 9 C s
134 2.243319 5 C s 80 -2.225730 3 C s
Vector 334 Occ=0.000000D+00 E= 8.871221D+00
MO Center= 8.7D-01, 3.8D-01, 3.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.753571 2 C s 130 -3.490133 5 C s
159 -3.275131 6 C s 246 3.128113 9 C s
134 -2.595608 5 C s 250 2.591365 9 C s
225 2.405661 8 C s 76 -2.330529 3 C s
43 2.206522 2 C s 163 -2.143903 6 C s
Vector 335 Occ=0.000000D+00 E= 8.875602D+00
MO Center= 1.7D+00, 8.1D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.576356 7 C s 275 -3.446575 10 C s
221 2.635185 8 C s 217 2.347002 8 C s
163 2.278178 6 C s 192 2.170955 7 C s
130 -2.060855 5 C s 159 2.048476 6 C s
134 -2.011264 5 C s 47 1.876631 2 C s
Vector 336 Occ=0.000000D+00 E= 8.900168D+00
MO Center= -8.8D-01, -4.7D-01, 8.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.388332 2 C s 43 5.145034 2 C s
55 -2.859472 2 C dxx 58 -2.842758 2 C dyy
60 -2.853233 2 C dzz 61 -2.672212 2 C dxx
66 -2.684837 2 C dzz 64 -2.636536 2 C dyy
254 2.086839 9 C s 221 -1.910508 8 C s
Vector 337 Occ=0.000000D+00 E= 8.989557D+00
MO Center= -5.3D-01, 5.2D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.885577 3 C s 72 5.507585 3 C s
87 -2.794675 3 C dyy 89 -2.770418 3 C dzz
84 -2.754477 3 C dxx 93 -2.577144 3 C dyy
90 -2.336576 3 C dxx 95 -2.329102 3 C dzz
51 -2.133486 2 C s 275 -1.798556 10 C s
Vector 338 Occ=0.000000D+00 E= 9.095968D+00
MO Center= 1.6D+00, 4.9D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.835917 7 C s 279 -6.502659 10 C s
192 -4.556705 7 C s 225 -4.162226 8 C s
134 3.898924 5 C s 250 3.420967 9 C s
188 -3.394375 7 C s 254 -3.234278 9 C s
76 -3.169039 3 C s 275 -3.000849 10 C s
Vector 339 Occ=0.000000D+00 E= 9.120306D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.998035 8 C s 250 5.359893 9 C s
221 -5.237360 8 C s 254 -4.995963 9 C s
163 4.829768 6 C s 134 -4.632601 5 C s
283 -3.670906 10 C s 167 -3.452682 6 C s
139 3.104305 5 C px 168 -3.113893 6 C px
Vector 340 Occ=0.000000D+00 E= 9.221243D+00
MO Center= 1.8D+00, 8.5D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.985484 7 C s 163 6.528531 6 C s
221 6.043457 8 C s 134 -5.818104 5 C s
250 -5.689138 9 C s 279 5.469330 10 C s
196 3.643064 7 C s 225 -3.462937 8 C s
188 -2.881606 7 C s 51 2.517390 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446175D+01
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.463189 1 Cl s 5 4.841725 1 Cl s
3 -3.142797 1 Cl s 26 -2.643390 1 Cl dxx
29 -2.643937 1 Cl dyy 31 -2.642941 1 Cl dzz
51 -2.499974 2 C s 32 -2.130026 1 Cl dxx
35 -2.126492 1 Cl dyy 37 -2.127965 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793759D+01
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.582883 4 O s 105 7.319291 4 O s
113 -3.320810 4 O dxx 116 -3.321511 4 O dyy
118 -3.317222 4 O dzz 124 -2.830361 4 O dzz
119 -2.789119 4 O dxx 122 -2.771320 4 O dyy
80 2.743620 3 C s 51 2.204876 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609674D+01
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.639747 1 Cl py 8 2.618094 1 Cl py
12 -2.084994 1 Cl pz 9 -2.068029 1 Cl pz
14 -1.879742 1 Cl py 196 1.551698 7 C s
15 1.486796 1 Cl pz 80 1.409494 3 C s
284 1.386861 10 C px 254 -1.328940 9 C s
Vector 344 Occ=0.000000D+00 E= 2.621456D+01
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.816837 1 Cl px 7 2.796603 1 Cl px
13 -2.022142 1 Cl px 12 -1.910614 1 Cl pz
9 -1.897219 1 Cl pz 15 1.375831 1 Cl pz
196 -1.289654 7 C s 284 -1.248751 10 C px
255 -1.162521 9 C px 16 1.127309 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.729249D+01
MO Center= -2.4D+00, -1.8D+00, -1.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.996045 2 C s 8 -2.206597 1 Cl py
11 -2.200406 1 Cl py 9 -2.063442 1 Cl pz
12 -2.057365 1 Cl pz 7 -1.913589 1 Cl px
10 -1.908579 1 Cl px 14 1.723381 1 Cl py
15 1.615049 1 Cl pz 13 1.489727 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458848D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.428304 7 C s 254 3.231285 9 C s
279 3.134895 10 C s 196 -2.967730 7 C s
80 -2.854963 3 C s 47 2.815100 2 C s
246 2.822165 9 C s 192 2.800910 7 C s
184 -2.322381 7 C s 159 2.257563 6 C s
Vector 347 Occ=0.000000D+00 E= 3.525541D+01
MO Center= -1.1D+00, -5.6D-01, 8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.946854 2 C s 43 4.678275 2 C s
39 -4.195680 2 C s 61 -3.032296 2 C dxx
64 -3.012880 2 C dyy 66 -2.999465 2 C dzz
225 2.599919 8 C s 58 -2.576284 2 C dyy
60 -2.585248 2 C dzz 55 -2.563319 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569672D+01
MO Center= 1.5D+00, 7.2D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.111188 8 C s 76 5.071400 3 C s
225 3.739223 8 C s 217 -3.423838 8 C s
163 3.139065 6 C s 47 -2.876761 2 C s
213 2.618283 8 C s 192 2.573138 7 C s
159 2.485010 6 C s 246 -2.318607 9 C s
Vector 349 Occ=0.000000D+00 E= 3.583811D+01
MO Center= 1.9D+00, 7.0D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.771320 7 C s 250 6.362160 9 C s
254 -4.929566 9 C s 192 -4.857127 7 C s
188 -3.934024 7 C s 140 -3.830991 5 C py
279 -3.689527 10 C s 168 -3.444330 6 C px
163 2.823491 6 C s 184 2.790619 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593801D+01
MO Center= 1.2D+00, 3.3D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.064269 7 C s 225 -6.075606 8 C s
279 -5.521183 10 C s 76 -4.375268 3 C s
221 4.294315 8 C s 163 3.565918 6 C s
275 -3.457173 10 C s 159 3.271965 6 C s
283 3.225101 10 C s 138 -3.183026 5 C s
Vector 351 Occ=0.000000D+00 E= 3.615254D+01
MO Center= 7.4D-01, 7.1D-01, -2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.227559 8 C s 221 -5.135459 8 C s
163 4.417560 6 C s 76 -4.199764 3 C s
250 4.205880 9 C s 254 -4.181857 9 C s
283 -3.980882 10 C s 72 -3.643083 3 C s
134 -3.374701 5 C s 80 3.295880 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625789D+01
MO Center= 6.9D-01, 2.2D-01, -2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.656461 5 C s 225 -4.605981 8 C s
76 -4.153387 3 C s 130 3.987386 5 C s
275 3.598741 10 C s 126 -3.143022 5 C s
151 -2.800862 5 C dyy 250 -2.372107 9 C s
254 2.306011 9 C s 168 2.279917 6 C px
Vector 353 Occ=0.000000D+00 E= 3.651362D+01
MO Center= 1.4D+00, 6.2D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.285022 6 C s 134 -5.639338 5 C s
192 -5.493316 7 C s 279 5.128625 10 C s
221 5.082095 8 C s 250 -4.997929 9 C s
76 4.086296 3 C s 196 3.407885 7 C s
275 3.126927 10 C s 225 -3.069978 8 C s
Vector 354 Occ=0.000000D+00 E= 6.751456D+01
MO Center= -1.7D+00, 1.5D+00, 3.6D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.399089 4 O s 101 5.183994 4 O s
97 -4.359907 4 O s 80 3.130080 3 C s
96 2.717391 4 O s 124 -2.586057 4 O dzz
119 -2.561945 4 O dxx 122 -2.552929 4 O dyy
254 -2.516339 9 C s 51 2.455320 2 C s
Vector 355 Occ=0.000000D+00 E= 2.212346D+02
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979150 1 Cl s 3 -1.766783 1 Cl s
1 -1.555304 1 Cl s 6 1.227984 1 Cl s
5 1.081825 1 Cl s 4 0.775529 1 Cl s
26 -0.625063 1 Cl dxx 29 -0.625150 1 Cl dyy
31 -0.624927 1 Cl dzz 51 -0.584777 2 C s
center of mass
--------------
x = -0.10476755 y = -0.01019846 z = -0.01424184
moments of inertia (a.u.)
------------------
1120.436908206823 -705.876798762185 330.237162152561
-705.876798762185 2323.005680228961 10.110902911370
330.237162152561 10.110902911370 3172.750374374389
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.945322 -0.432066 -0.432066 -1.081191
1 0 1 0 -2.888514 -1.132208 -1.132208 -0.624098
1 0 0 1 0.961095 0.152399 0.152399 0.656297
2 2 0 0 -77.299485 -610.517543 -610.517543 1143.735601
2 1 1 0 -13.164485 -179.772827 -179.772827 346.381169
2 1 0 1 1.926935 94.133358 94.133358 -186.339782
2 0 2 0 -70.261598 -291.206587 -291.206587 512.151575
2 0 1 1 1.607258 5.237279 5.237279 -8.867301
2 0 0 2 -52.431567 -66.391633 -66.391633 80.351699
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.487718 -3.454817 -0.265981 0.000172 0.000196 0.000313
2 C -2.982106 -1.380398 2.058287 -0.000693 -0.001448 -0.000853
3 C -1.870805 1.016727 0.823958 0.000536 0.004508 -0.000898
4 O -3.284827 2.837275 0.687105 0.002248 -0.003950 0.000262
5 C 0.790459 1.016218 0.078797 -0.001976 0.001798 0.002048
6 C 2.093886 3.336767 -0.163389 -0.001039 -0.000729 0.000389
7 C 4.656947 3.581855 -0.845728 0.000407 0.000402 -0.000082
8 C 5.841806 1.226018 -1.257360 0.000354 -0.001464 -0.000061
9 C 4.656850 -1.127375 -0.976451 0.001503 0.000520 -0.000973
10 C 2.125703 -1.255979 -0.313930 -0.000439 -0.001003 -0.001068
11 H -1.587900 -2.528341 3.022260 -0.000023 0.000455 0.000309
12 H -4.481623 -0.804891 3.332862 -0.000331 0.000464 0.000507
13 H 0.978823 5.007775 0.271087 -0.000946 0.000095 -0.000469
14 H 7.814036 1.182025 -1.862606 0.000444 -0.000352 0.000552
15 H 5.698880 -2.860711 -1.333207 -0.000103 0.000631 -0.000366
16 H 1.189969 -3.069269 -0.174364 -0.000114 -0.000125 0.000391
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 84.68 |
----------------------------------------
| WALL | 0.03 | 84.77 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -844.00541331 -2.3D-04 0.00451 0.00073 0.01762 0.03933 2098.4
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 1.83101 -0.00040
2 Stretch 2 3 1.54324 0.00072
3 Stretch 2 11 1.08331 -0.00013
4 Stretch 2 12 1.08505 0.00069
5 Stretch 3 4 1.22200 -0.00451
6 Stretch 3 5 1.46244 -0.00193
7 Stretch 5 6 1.41425 -0.00114
8 Stretch 5 10 1.41004 0.00142
9 Stretch 6 7 1.40953 0.00134
10 Stretch 6 13 1.08764 0.00049
11 Stretch 7 8 1.41235 0.00113
12 Stretch 8 9 1.40222 -0.00107
13 Stretch 8 14 1.09195 0.00027
14 Stretch 9 10 1.38622 0.00138
15 Stretch 9 15 1.08676 -0.00052
16 Stretch 10 16 1.08231 0.00019
17 Bend 1 2 3 111.98093 0.00021
18 Bend 1 2 11 106.04976 0.00011
19 Bend 1 2 12 105.52197 0.00009
20 Bend 2 3 4 116.08924 -0.00062
21 Bend 2 3 5 118.74576 0.00050
22 Bend 3 2 11 113.62221 -0.00015
23 Bend 3 2 12 108.12373 -0.00024
24 Bend 3 5 6 119.59853 -0.00028
25 Bend 3 5 10 121.49653 0.00037
26 Bend 4 3 5 125.01704 0.00012
27 Bend 5 6 7 124.91790 -0.00005
28 Bend 5 6 13 114.97233 -0.00030
29 Bend 5 10 9 118.65957 -0.00006
30 Bend 5 10 16 121.11132 -0.00004
31 Bend 6 5 10 118.86029 -0.00008
32 Bend 6 7 8 112.67297 0.00029
33 Bend 7 6 13 120.09141 0.00035
34 Bend 7 8 9 124.68529 -0.00014
35 Bend 7 8 14 119.23328 0.00025
36 Bend 8 9 10 120.16575 0.00005
37 Bend 8 9 15 120.28404 -0.00020
38 Bend 9 8 14 116.07643 -0.00011
39 Bend 9 10 16 120.18891 0.00010
40 Bend 10 9 15 119.52280 0.00016
41 Bend 11 2 12 111.26865 0.00001
42 Torsion 1 2 3 4 90.12311 0.00000
43 Torsion 1 2 3 5 -94.07521 0.00003
44 Torsion 2 3 5 6 -156.73843 0.00010
45 Torsion 2 3 5 10 20.80312 0.00030
46 Torsion 3 5 6 7 179.43656 -0.00011
47 Torsion 3 5 6 13 1.00160 -0.00015
48 Torsion 3 5 10 9 -178.91659 -0.00004
49 Torsion 3 5 10 16 3.38560 -0.00014
50 Torsion 4 3 2 11 -149.74822 0.00020
51 Torsion 4 3 2 12 -25.71088 -0.00008
52 Torsion 4 3 5 6 18.65678 0.00010
53 Torsion 4 3 5 10 -163.80168 0.00030
54 Torsion 5 3 2 11 26.05346 0.00022
55 Torsion 5 3 2 12 150.09080 -0.00006
56 Torsion 5 6 7 8 -0.48582 0.00014
57 Torsion 5 10 9 8 -0.31718 0.00010
58 Torsion 5 10 9 15 -178.41832 -0.00002
59 Torsion 6 5 10 9 -1.35737 0.00015
60 Torsion 6 5 10 16 -179.05517 0.00006
61 Torsion 6 7 8 9 -1.33766 0.00013
62 Torsion 6 7 8 14 177.81573 0.00016
63 Torsion 7 6 5 10 1.83005 -0.00032
64 Torsion 7 8 9 10 1.78499 -0.00029
65 Torsion 7 8 9 15 179.87157 -0.00016
66 Torsion 8 7 6 13 177.87444 0.00018
67 Torsion 8 9 10 16 177.40249 0.00019
68 Torsion 10 5 6 13 -176.60490 -0.00036
69 Torsion 10 9 8 14 -177.39249 -0.00031
70 Torsion 14 8 9 15 0.69408 -0.00018
71 Torsion 15 9 10 16 -0.69865 0.00007
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11219E-06
Largest S eigenvalue : 4.70597E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.11D-06 2.69D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 2102.3
Time prior to 1st pass: 2102.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0053487925 -1.37D+03 5.13D-04 7.98D-04 2128.5
d= 0,ls=0.0,diis 2 -844.0054984666 -1.50D-04 8.88D-05 2.42D-05 2154.9
d= 0,ls=0.0,diis 3 -844.0054979800 4.87D-07 7.34D-05 5.33D-05 2181.3
d= 0,ls=0.0,diis 4 -844.0055030339 -5.05D-06 2.36D-05 4.44D-06 2207.4
d= 0,ls=0.0,diis 5 -844.0055035987 -5.65D-07 1.00D-05 5.93D-07 2233.7
d= 0,ls=0.0,diis 6 -844.0055037099 -1.11D-07 8.67D-06 7.04D-08 2259.8
Total DFT energy = -844.005503709924
One electron energy = -2220.221244157711
Coulomb energy = 928.068554286308
Exchange-Corr. energy = -82.674354945778
Nuclear repulsion energy = 530.821541107256
Numeric. integr. density = 79.999956113289
Total iterative time = 157.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014422D+02
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898877D+01
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.040970 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013893D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565237 3 C s 68 0.452968 3 C s
76 0.065578 3 C s 72 0.031390 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012677D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565204 2 C s 39 0.453229 2 C s
47 0.072829 2 C s 43 0.027262 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003802D+01
MO Center= 5.3D-01, 3.5D-01, 1.0D-02, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.519488 5 C s 126 0.416013 5 C s
270 0.222409 10 C s 271 0.178150 10 C s
134 0.050444 5 C s 130 0.033022 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003731D+01
MO Center= 1.0D+00, -4.8D-01, -1.3D-01, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.519101 10 C s 271 0.415831 10 C s
125 -0.222603 5 C s 126 -0.178309 5 C s
279 0.044145 10 C s 196 -0.041061 7 C s
275 0.034025 10 C s 225 0.029890 8 C s
Vector 7 Occ=2.000000D+00 E=-1.002964D+01
MO Center= 2.5D+00, -6.0D-01, -5.1D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564600 9 C s 242 0.452417 9 C s
250 0.059183 9 C s 225 0.035546 8 C s
246 0.033990 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001653D+01
MO Center= 3.1D+00, 6.5D-01, -6.7D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565058 8 C s 213 0.452827 8 C s
221 0.066251 8 C s 225 -0.055498 8 C s
217 0.031562 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001340D+01
MO Center= 1.1D+00, 1.8D+00, -8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565155 6 C s 155 0.452839 6 C s
163 0.056857 6 C s 159 0.034401 6 C s
167 -0.027326 6 C s 254 -0.026693 9 C s
168 -0.025139 6 C px
Vector 10 Occ=2.000000D+00 E=-9.961598D+00
MO Center= 2.5D+00, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565173 7 C s 184 0.453267 7 C s
196 -0.059039 7 C s 192 0.044426 7 C s
188 0.037751 7 C s 254 0.034301 9 C s
225 0.028135 8 C s
Vector 11 Occ=2.000000D+00 E=-9.356094D+00
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612196 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.120443D+00
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.821110 1 Cl pz 8 0.740639 1 Cl py
7 0.546546 1 Cl px 12 0.222035 1 Cl pz
11 0.200278 1 Cl py 10 0.147794 1 Cl px
15 0.035284 1 Cl pz 14 0.031810 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.110924D+00
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.914210 1 Cl pz 8 -0.743881 1 Cl py
7 -0.365452 1 Cl px 12 0.247129 1 Cl pz
11 -0.201087 1 Cl py 10 -0.098792 1 Cl px
15 0.038610 1 Cl pz 14 -0.031401 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.110785D+00
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.044131 1 Cl px 8 -0.648353 1 Cl py
10 0.282250 1 Cl px 11 -0.175262 1 Cl py
9 -0.110174 1 Cl pz 13 0.044071 1 Cl px
12 -0.029783 1 Cl pz 14 -0.027372 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.151017D-01
MO Center= -1.5D+00, 1.2D+00, 4.0D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473756 4 O s 105 0.325924 4 O s
72 0.218146 3 C s 97 -0.162508 4 O s
96 -0.105482 4 O s 76 0.098249 3 C s
68 -0.097017 3 C s 103 -0.089108 4 O py
74 0.074200 3 C py 43 0.067265 2 C s
Vector 16 Occ=2.000000D+00 E=-7.472845D-01
MO Center= -2.1D+00, -1.4D+00, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.585508 1 Cl s 4 -0.327748 1 Cl s
43 0.250688 2 C s 6 0.222472 1 Cl s
3 -0.181869 1 Cl s 2 0.089053 1 Cl s
39 -0.087883 2 C s 101 -0.083716 4 O s
22 0.078664 1 Cl s 105 -0.070001 4 O s
Vector 17 Occ=2.000000D+00 E=-7.001680D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255608 10 C s 130 0.252928 5 C s
246 0.209712 9 C s 159 0.175234 6 C s
217 0.165601 8 C s 5 -0.113570 1 Cl s
188 0.110703 7 C s 134 0.098908 5 C s
126 -0.095310 5 C s 271 -0.094223 10 C s
Vector 18 Occ=2.000000D+00 E=-6.194182D-01
MO Center= 2.9D-01, -9.8D-02, 9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.256413 1 Cl s 246 0.208531 9 C s
43 -0.201258 2 C s 72 -0.201651 3 C s
217 0.198864 8 C s 130 -0.184576 5 C s
4 -0.143567 1 Cl s 101 0.137600 4 O s
6 0.121649 1 Cl s 105 0.118473 4 O s
Vector 19 Occ=2.000000D+00 E=-5.867385D-01
MO Center= 3.3D-01, 1.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.251735 6 C s 43 -0.241596 2 C s
5 0.229058 1 Cl s 246 -0.203107 9 C s
130 0.170875 5 C s 4 -0.127432 1 Cl s
6 0.110339 1 Cl s 275 -0.105438 10 C s
163 0.102669 6 C s 51 0.098392 2 C s
Vector 20 Occ=2.000000D+00 E=-5.712346D-01
MO Center= 1.0D+00, 2.2D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.250820 10 C s 188 -0.229068 7 C s
43 -0.209065 2 C s 217 -0.209685 8 C s
5 0.165846 1 Cl s 159 -0.156490 6 C s
279 0.109806 10 C s 130 0.093651 5 C s
271 -0.092986 10 C s 4 -0.092187 1 Cl s
Vector 21 Occ=2.000000D+00 E=-4.821688D-01
MO Center= 6.6D-01, 3.4D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.245243 3 C s 217 0.210602 8 C s
159 -0.175380 6 C s 275 -0.150436 10 C s
43 -0.130698 2 C s 131 -0.126833 5 C px
101 -0.115581 4 O s 105 -0.108892 4 O s
73 0.096755 3 C px 76 0.094408 3 C s
Vector 22 Occ=2.000000D+00 E=-4.402568D-01
MO Center= 1.6D+00, 3.5D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.233913 9 C s 188 -0.196228 7 C s
159 0.164284 6 C s 275 -0.161304 10 C s
132 0.138593 5 C py 219 -0.119610 8 C py
340 0.115770 15 H s 250 0.108063 9 C s
217 -0.103623 8 C s 128 0.097534 5 C py
Vector 23 Occ=2.000000D+00 E=-4.016110D-01
MO Center= -2.9D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218188 3 C s 130 -0.172675 5 C s
51 -0.169738 2 C s 105 -0.146765 4 O s
188 0.147025 7 C s 101 -0.142485 4 O s
45 0.135850 2 C py 76 0.122723 3 C s
217 -0.113180 8 C s 103 -0.105492 4 O py
Vector 24 Occ=2.000000D+00 E=-3.802252D-01
MO Center= -1.1D-01, -2.9D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139603 10 C py 196 -0.134247 7 C s
45 0.132354 2 C py 300 -0.127431 11 H s
350 -0.125972 16 H s 44 -0.124059 2 C px
167 0.121256 6 C s 51 -0.120355 2 C s
131 0.104430 5 C px 254 0.104268 9 C s
Vector 25 Occ=2.000000D+00 E=-3.394166D-01
MO Center= 1.3D-01, -3.3D-01, 3.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183619 2 C px 310 -0.143390 12 H s
40 0.129006 2 C px 48 0.122407 2 C px
350 -0.117544 16 H s 330 -0.114190 14 H s
309 -0.112365 12 H s 218 -0.108634 8 C px
16 0.104367 1 Cl px 277 0.101933 10 C py
Vector 26 Occ=2.000000D+00 E=-3.312686D-01
MO Center= -8.5D-01, -9.1D-02, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.189925 1 Cl py 46 -0.178294 2 C pz
102 -0.147841 4 O px 51 -0.142277 2 C s
50 -0.134049 2 C pz 74 -0.133679 3 C py
8 -0.123513 1 Cl py 6 -0.122720 1 Cl s
196 -0.121922 7 C s 16 0.118665 1 Cl px
Vector 27 Occ=2.000000D+00 E=-3.242472D-01
MO Center= -1.2D+00, -1.6D-01, 2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.208092 1 Cl pz 17 0.162955 1 Cl py
75 -0.141044 3 C pz 6 -0.137102 1 Cl s
9 -0.134474 1 Cl pz 45 -0.131901 2 C py
102 0.126718 4 O px 74 0.109279 3 C py
16 0.106874 1 Cl px 8 -0.106164 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.019272D-01
MO Center= -7.1D-02, 5.8D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192395 4 O py 105 0.178777 4 O s
73 0.172677 3 C px 188 0.143180 7 C s
99 0.136446 4 O py 107 0.131102 4 O py
69 0.120061 3 C px 101 0.120059 4 O s
131 -0.116131 5 C px 102 -0.097283 4 O px
Vector 29 Occ=2.000000D+00 E=-2.785922D-01
MO Center= 9.4D-01, 2.7D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.174976 9 C px 276 -0.169271 10 C px
225 -0.146380 8 C s 103 -0.136267 4 O py
160 0.124102 6 C px 243 0.124479 9 C px
132 -0.120825 5 C py 272 -0.119116 10 C px
340 0.107596 15 H s 189 -0.104168 7 C px
Vector 30 Occ=2.000000D+00 E=-2.730007D-01
MO Center= 1.6D+00, 5.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.203835 9 C py 161 0.191536 6 C py
219 -0.146286 8 C py 244 0.141887 9 C py
157 0.133241 6 C py 340 -0.127754 15 H s
252 0.119959 9 C py 132 -0.109434 5 C py
320 0.109596 13 H s 131 -0.104023 5 C px
Vector 31 Occ=2.000000D+00 E=-2.552412D-01
MO Center= -1.0D+00, 3.7D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.255922 2 C s 104 -0.232686 4 O pz
18 -0.198557 1 Cl pz 108 -0.197720 4 O pz
75 -0.163323 3 C pz 100 -0.158942 4 O pz
9 0.126429 1 Cl pz 225 -0.124006 8 C s
21 -0.115355 1 Cl pz 79 -0.110972 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.345704D-01
MO Center= 1.5D+00, 6.8D-02, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.179383 10 C py 218 0.146921 8 C px
132 -0.143985 5 C py 350 -0.143309 16 H s
161 0.137074 6 C py 330 0.126573 14 H s
273 0.125934 10 C py 349 -0.123497 16 H s
281 0.119447 10 C py 351 -0.105643 16 H s
Vector 33 Occ=2.000000D+00 E=-2.097223D-01
MO Center= 2.9D-01, -2.1D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.229039 1 Cl px 19 0.157726 1 Cl px
17 -0.155706 1 Cl py 278 -0.153440 10 C pz
7 -0.143327 1 Cl px 249 -0.138456 9 C pz
196 0.131153 7 C s 104 0.121021 4 O pz
133 -0.119003 5 C pz 282 -0.117257 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.076746D-01
MO Center= -2.1D+00, -1.3D+00, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -0.369506 1 Cl pz 80 -0.367520 3 C s
17 0.338950 1 Cl py 51 0.308702 2 C s
254 0.283213 9 C s 21 -0.255659 1 Cl pz
82 0.236281 3 C py 9 0.230085 1 Cl pz
20 0.229420 1 Cl py 284 -0.224777 10 C px
Vector 35 Occ=2.000000D+00 E=-1.987738D-01
MO Center= -1.3D+00, -1.1D+00, -2.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.398893 1 Cl px 284 0.377301 10 C px
80 0.317724 3 C s 255 0.299258 9 C px
19 0.283005 1 Cl px 254 -0.280650 9 C s
196 0.266132 7 C s 225 -0.263531 8 C s
167 -0.259890 6 C s 168 -0.254548 6 C px
Vector 36 Occ=2.000000D+00 E=-1.788047D-01
MO Center= 2.0D+00, 1.1D+00, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.179788 6 C px 189 -0.168572 7 C px
218 0.157879 8 C px 320 -0.131400 13 H s
156 0.125609 6 C px 185 -0.124021 7 C px
330 0.120832 14 H s 219 -0.117489 8 C py
225 -0.117090 8 C s 214 0.109564 8 C px
Vector 37 Occ=2.000000D+00 E=-1.335644D-01
MO Center= -1.4D+00, 9.1D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.265600 4 O px 106 0.256740 4 O px
103 0.205950 4 O py 107 0.196650 4 O py
98 0.184365 4 O px 104 -0.152365 4 O pz
99 0.144583 4 O py 108 -0.145157 4 O pz
196 0.144831 7 C s 77 -0.139602 3 C px
Vector 38 Occ=2.000000D+00 E=-1.055016D-01
MO Center= 1.4D+00, 5.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209278 5 C pz 249 -0.189250 9 C pz
137 0.178257 5 C pz 220 -0.177964 8 C pz
253 -0.171389 9 C pz 162 0.146176 6 C pz
224 -0.143976 8 C pz 104 -0.138485 4 O pz
129 0.137342 5 C pz 108 -0.131196 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.771030D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205130 10 C pz 191 -0.200151 7 C pz
282 0.191742 10 C pz 80 0.187782 3 C s
284 0.183188 10 C px 162 -0.177108 6 C pz
195 -0.156483 7 C pz 166 -0.155496 6 C pz
255 0.139399 9 C px 254 -0.136515 9 C s
Vector 40 Occ=2.000000D+00 E=-6.742336D-03
MO Center= 2.5D+00, 2.0D+00, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.679964 9 C s 80 -0.311986 3 C s
192 0.279832 7 C s 190 0.266483 7 C py
139 -0.252962 5 C px 283 0.246457 10 C s
194 0.245197 7 C py 225 -0.242033 8 C s
188 0.233448 7 C s 196 -0.227190 7 C s
Vector 41 Occ=0.000000D+00 E= 5.509980D-02
MO Center= -7.9D-01, 4.0D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.074675 7 C s 22 -0.923950 1 Cl s
139 -0.656005 5 C px 53 -0.509064 2 C py
225 -0.403805 8 C s 352 0.396173 16 H s
285 0.356170 10 C py 284 0.353602 10 C px
82 -0.335595 3 C py 51 -0.333267 2 C s
Vector 42 Occ=0.000000D+00 E= 8.569084D-02
MO Center= -1.1D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.627555 2 C s 225 3.759880 8 C s
312 -2.510252 12 H s 196 -2.497539 7 C s
139 2.322834 5 C px 284 -2.255403 10 C px
302 -2.048260 11 H s 342 -1.972404 15 H s
254 1.852643 9 C s 256 -1.788530 9 C py
Vector 43 Occ=0.000000D+00 E= 9.770989D-02
MO Center= 1.8D+00, -2.0D+00, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.138718 5 C px 225 4.802432 8 C s
342 -4.731826 15 H s 80 4.052725 3 C s
255 3.791947 9 C px 138 3.320982 5 C s
167 -3.099457 6 C s 254 -2.928291 9 C s
256 -2.616384 9 C py 140 -2.525801 5 C py
Vector 44 Occ=0.000000D+00 E= 1.064909D-01
MO Center= -1.2D+00, -1.4D+00, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.966570 7 C s 22 -3.317953 1 Cl s
51 3.117867 2 C s 352 2.995064 16 H s
284 2.926771 10 C px 254 -2.120352 9 C s
312 2.093548 12 H s 342 -1.757299 15 H s
54 -1.747606 2 C pz 285 1.718232 10 C py
Vector 45 Occ=0.000000D+00 E= 1.159535D-01
MO Center= 9.8D-01, -9.6D-01, 7.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.091171 7 C s 312 -4.029214 12 H s
332 -3.774952 14 H s 352 3.473761 16 H s
302 3.397721 11 H s 285 2.944419 10 C py
226 2.834192 8 C px 52 -2.383824 2 C px
254 -2.386112 9 C s 256 -1.775514 9 C py
Vector 46 Occ=0.000000D+00 E= 1.292714D-01
MO Center= 2.5D+00, -7.4D-01, -6.8D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.391808 3 C s 225 7.834232 8 C s
226 -7.777104 8 C px 332 7.360183 14 H s
138 7.147866 5 C s 51 -6.583326 2 C s
342 -5.579951 15 H s 254 -5.254540 9 C s
196 -4.931848 7 C s 255 4.678605 9 C px
Vector 47 Occ=0.000000D+00 E= 1.326761D-01
MO Center= -2.0D-02, 2.7D+00, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.784952 9 C s 80 -12.622146 3 C s
139 -10.495742 5 C px 322 7.721340 13 H s
284 -7.661132 10 C px 196 -7.622478 7 C s
168 6.398191 6 C px 140 5.739631 5 C py
169 -5.734618 6 C py 81 -5.315213 3 C px
Vector 48 Occ=0.000000D+00 E= 1.422478D-01
MO Center= 1.4D+00, 3.3D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.151786 9 C s 80 -3.284864 3 C s
168 3.032140 6 C px 322 2.849064 13 H s
196 -2.693690 7 C s 352 -2.688667 16 H s
140 2.408236 5 C py 225 -2.359519 8 C s
342 2.185012 15 H s 226 2.128905 8 C px
Vector 49 Occ=0.000000D+00 E= 1.450278D-01
MO Center= 8.4D-01, -8.1D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.634213 16 H s 225 6.941932 8 C s
256 -5.498490 9 C py 342 -5.220563 15 H s
283 -4.935229 10 C s 302 -4.905875 11 H s
285 4.833061 10 C py 168 -3.562304 6 C px
332 3.435942 14 H s 226 -3.414269 8 C px
Vector 50 Occ=0.000000D+00 E= 1.609080D-01
MO Center= -8.7D-01, -1.5D+00, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.315253 8 C s 283 -7.219146 10 C s
256 -5.620168 9 C py 352 5.363739 16 H s
254 -4.370993 9 C s 342 -4.340550 15 H s
285 2.973936 10 C py 22 2.744009 1 Cl s
51 -2.592421 2 C s 167 -2.381929 6 C s
Vector 51 Occ=0.000000D+00 E= 1.637142D-01
MO Center= -9.6D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.808852 2 C s 80 -9.113201 3 C s
82 6.459663 3 C py 283 -5.468141 10 C s
256 -5.361113 9 C py 138 -5.029388 5 C s
196 4.988458 7 C s 285 4.765309 10 C py
53 4.065269 2 C py 322 -3.990019 13 H s
Vector 52 Occ=0.000000D+00 E= 1.673647D-01
MO Center= -1.7D-01, -7.4D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.348320 8 C s 283 -8.177455 10 C s
139 8.093680 5 C px 254 -7.426518 9 C s
51 6.804728 2 C s 138 5.701769 5 C s
196 -5.704219 7 C s 54 -4.664384 2 C pz
80 4.505316 3 C s 167 -4.435146 6 C s
Vector 53 Occ=0.000000D+00 E= 1.773792D-01
MO Center= -1.7D+00, -3.4D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.359683 7 C s 51 -7.320453 2 C s
284 7.048419 10 C px 225 -6.340903 8 C s
168 -5.061949 6 C px 82 -4.541039 3 C py
138 -4.188436 5 C s 139 -4.104466 5 C px
283 4.045116 10 C s 197 -3.486201 7 C px
Vector 54 Occ=0.000000D+00 E= 1.849877D-01
MO Center= 2.9D-02, 2.4D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.671289 7 C s 254 -17.602938 9 C s
80 11.792714 3 C s 284 11.083942 10 C px
140 -10.685846 5 C py 168 -9.869897 6 C px
225 -9.707679 8 C s 255 7.666535 9 C px
283 6.770758 10 C s 139 6.082415 5 C px
Vector 55 Occ=0.000000D+00 E= 1.892456D-01
MO Center= -1.0D-01, -2.7D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.884476 9 C s 80 -4.564281 3 C s
312 -3.211291 12 H s 139 -3.099687 5 C px
284 -2.965974 10 C px 283 2.761864 10 C s
81 -2.267099 3 C px 138 -2.276231 5 C s
22 1.922409 1 Cl s 54 1.693598 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.965910D-01
MO Center= 8.4D-02, -5.2D-01, -6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 18.871233 5 C px 80 17.452644 3 C s
138 14.959053 5 C s 196 -14.920590 7 C s
254 -14.571093 9 C s 225 14.316067 8 C s
51 11.109293 2 C s 167 -9.106725 6 C s
283 -7.724270 10 C s 285 -7.261962 10 C py
Vector 57 Occ=0.000000D+00 E= 2.041575D-01
MO Center= 1.6D+00, 1.8D-01, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.594420 7 C s 225 -15.586982 8 C s
284 11.922149 10 C px 283 9.632293 10 C s
254 -7.895682 9 C s 140 -7.776670 5 C py
255 7.251105 9 C px 80 6.925401 3 C s
168 -5.470321 6 C px 138 -5.380223 5 C s
Vector 58 Occ=0.000000D+00 E= 2.087948D-01
MO Center= 1.8D+00, -1.2D+00, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.221339 2 C s 139 11.584237 5 C px
167 -9.780408 6 C s 255 9.664067 9 C px
342 -6.280109 15 H s 140 -6.059453 5 C py
227 5.963492 8 C py 81 5.820991 3 C px
285 -5.745167 10 C py 80 5.573142 3 C s
Vector 59 Occ=0.000000D+00 E= 2.130564D-01
MO Center= 3.7D-01, 6.8D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.775962 2 C s 139 13.577415 5 C px
167 -11.778115 6 C s 81 10.454014 3 C px
254 -8.690220 9 C s 284 7.900660 10 C px
255 7.277526 9 C px 83 -7.063674 3 C pz
54 -5.760967 2 C pz 82 5.662854 3 C py
Vector 60 Occ=0.000000D+00 E= 2.171646D-01
MO Center= 4.0D-01, -6.1D-01, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.799747 8 C s 51 -20.548041 2 C s
138 15.496498 5 C s 80 12.007092 3 C s
283 -9.074576 10 C s 256 -8.730580 9 C py
196 -7.932560 7 C s 81 -7.690576 3 C px
254 -6.981906 9 C s 226 -6.732901 8 C px
Vector 61 Occ=0.000000D+00 E= 2.191607D-01
MO Center= -9.2D-01, -3.9D-01, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.786093 7 C s 254 -16.676703 9 C s
284 7.468118 10 C px 352 6.591351 16 H s
140 -6.525829 5 C py 283 -5.968234 10 C s
312 5.256852 12 H s 256 -5.052925 9 C py
52 4.822260 2 C px 227 -4.498169 8 C py
Vector 62 Occ=0.000000D+00 E= 2.253424D-01
MO Center= -3.8D-01, 5.2D-02, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.910191 10 C s 284 9.319532 10 C px
225 -9.083508 8 C s 256 9.020386 9 C py
227 8.356352 8 C py 255 7.375024 9 C px
312 6.750871 12 H s 80 6.312711 3 C s
51 -5.770803 2 C s 285 -5.664780 10 C py
Vector 63 Occ=0.000000D+00 E= 2.300790D-01
MO Center= 9.8D-01, -1.4D+00, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.493527 8 C s 256 -12.897310 9 C py
283 -11.146417 10 C s 285 9.770852 10 C py
80 -8.456317 3 C s 51 -7.066133 2 C s
284 -7.015413 10 C px 302 6.969631 11 H s
342 -6.950646 15 H s 227 -6.101084 8 C py
Vector 64 Occ=0.000000D+00 E= 2.362460D-01
MO Center= 8.8D-02, -5.2D-01, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.856670 5 C px 80 13.917322 3 C s
254 -11.748740 9 C s 81 10.764248 3 C px
285 -10.317039 10 C py 196 -10.110183 7 C s
22 9.114406 1 Cl s 255 8.932559 9 C px
167 -8.671149 6 C s 53 8.082929 2 C py
Vector 65 Occ=0.000000D+00 E= 2.439698D-01
MO Center= 1.4D+00, 4.5D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.340187 9 C s 80 -18.121643 3 C s
284 -14.992479 10 C px 196 -14.084841 7 C s
225 10.128554 8 C s 51 8.897540 2 C s
139 -6.981610 5 C px 226 -6.358290 8 C px
255 -6.292189 9 C px 168 6.221833 6 C px
Vector 66 Occ=0.000000D+00 E= 2.467893D-01
MO Center= 1.4D+00, -2.9D-01, 8.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.138487 3 C s 51 -17.092304 2 C s
138 14.488692 5 C s 226 -11.193968 8 C px
254 -11.102452 9 C s 225 10.960653 8 C s
196 -9.088957 7 C s 255 7.435037 9 C px
332 7.390520 14 H s 139 6.913112 5 C px
Vector 67 Occ=0.000000D+00 E= 2.526084D-01
MO Center= 2.7D-01, 1.9D+00, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 31.195818 9 C s 51 -22.038145 2 C s
139 -19.689993 5 C px 80 -16.632328 3 C s
225 -15.203762 8 C s 167 14.524662 6 C s
196 -14.245318 7 C s 168 13.583621 6 C px
140 11.917037 5 C py 283 11.202789 10 C s
Vector 68 Occ=0.000000D+00 E= 2.582845D-01
MO Center= 1.8D+00, 1.1D+00, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.227054 2 C s 168 21.518191 6 C px
225 -19.818934 8 C s 81 17.044123 3 C px
197 16.164635 7 C px 82 14.665770 3 C py
196 -12.766240 7 C s 169 12.200342 6 C py
227 -9.815382 8 C py 198 -9.595984 7 C py
Vector 69 Occ=0.000000D+00 E= 2.616997D-01
MO Center= 1.6D+00, 5.6D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.117535 7 C s 168 -6.266326 6 C px
167 -4.804865 6 C s 254 -4.547919 9 C s
197 -4.364574 7 C px 284 4.319527 10 C px
199 3.902565 7 C pz 169 -3.761044 6 C py
228 -3.660580 8 C pz 140 -3.482039 5 C py
Vector 70 Occ=0.000000D+00 E= 2.663069D-01
MO Center= 8.7D-01, 3.8D-01, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.805470 9 C s 285 5.683279 10 C py
225 -5.365651 8 C s 80 -5.005486 3 C s
352 5.003017 16 H s 196 -3.587748 7 C s
168 3.495593 6 C px 342 -3.276643 15 H s
52 -3.218515 2 C px 256 -3.151359 9 C py
Vector 71 Occ=0.000000D+00 E= 2.699395D-01
MO Center= 9.7D-01, 9.2D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -7.802901 9 C s 139 7.519849 5 C px
169 7.273047 6 C py 322 -6.542905 13 H s
22 6.425283 1 Cl s 82 5.144445 3 C py
140 -4.966285 5 C py 227 -4.207060 8 C py
168 -3.810957 6 C px 197 3.756443 7 C px
Vector 72 Occ=0.000000D+00 E= 2.743296D-01
MO Center= 8.1D-01, 3.7D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.101640 8 C s 80 7.389037 3 C s
284 7.050744 10 C px 283 4.999263 10 C s
196 4.509495 7 C s 51 -4.222724 2 C s
22 -4.015654 1 Cl s 82 -4.014851 3 C py
141 -3.870975 5 C pz 140 -3.405171 5 C py
Vector 73 Occ=0.000000D+00 E= 2.788169D-01
MO Center= 2.0D+00, 2.9D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.476387 8 C s 51 -18.757910 2 C s
197 -10.173090 7 C px 168 -9.791653 6 C px
81 -9.340128 3 C px 82 -8.471131 3 C py
352 -8.233824 16 H s 255 -7.125285 9 C px
342 5.793781 15 H s 198 5.222144 7 C py
Vector 74 Occ=0.000000D+00 E= 2.861062D-01
MO Center= 1.3D+00, -5.2D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.902385 3 C s 254 -12.793968 9 C s
227 -10.136643 8 C py 168 8.985638 6 C px
51 -8.891789 2 C s 138 8.621944 5 C s
285 -8.361260 10 C py 352 -7.692289 16 H s
225 -6.373411 8 C s 167 6.256355 6 C s
Vector 75 Occ=0.000000D+00 E= 2.910822D-01
MO Center= 7.8D-01, 4.0D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.363091 8 C py 196 14.475870 7 C s
225 14.457844 8 C s 255 -13.236213 9 C px
283 -13.021743 10 C s 284 -12.562548 10 C px
80 -11.041414 3 C s 51 10.281462 2 C s
254 -8.481998 9 C s 256 -8.494038 9 C py
Vector 76 Occ=0.000000D+00 E= 2.989612D-01
MO Center= 6.4D-01, 8.7D-01, -1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.846839 2 C s 225 -16.732435 8 C s
254 8.921416 9 C s 22 -7.993743 1 Cl s
283 7.744851 10 C s 138 -6.546555 5 C s
80 -6.001720 3 C s 83 -5.990044 3 C pz
140 5.768769 5 C py 256 5.423775 9 C py
Vector 77 Occ=0.000000D+00 E= 3.097963D-01
MO Center= 3.5D-01, 1.0D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -30.108295 9 C s 51 29.336313 2 C s
283 -17.961832 10 C s 139 17.045766 5 C px
81 16.515612 3 C px 227 -15.113856 8 C py
225 14.414239 8 C s 285 -13.239964 10 C py
80 11.050580 3 C s 352 -9.963801 16 H s
Vector 78 Occ=0.000000D+00 E= 3.164570D-01
MO Center= 2.3D-01, 4.6D-01, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -30.591389 8 C s 80 28.517540 3 C s
196 -23.189241 7 C s 283 18.197343 10 C s
138 14.703548 5 C s 256 14.083396 9 C py
82 -13.430306 3 C py 22 -12.634067 1 Cl s
140 11.696099 5 C py 51 -10.730678 2 C s
Vector 79 Occ=0.000000D+00 E= 3.222790D-01
MO Center= 1.4D-01, -2.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 39.267000 9 C s 51 37.733193 2 C s
80 -32.676097 3 C s 225 -29.346551 8 C s
138 -21.672649 5 C s 140 16.643779 5 C py
283 14.706312 10 C s 168 12.820402 6 C px
196 -10.775460 7 C s 226 10.182122 8 C px
Vector 80 Occ=0.000000D+00 E= 3.275390D-01
MO Center= 1.2D+00, 9.7D-01, -7.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 59.696352 8 C s 196 -49.986247 7 C s
51 44.555253 2 C s 283 -33.082856 10 C s
167 -28.091106 6 C s 82 17.097759 3 C py
81 16.816385 3 C px 139 13.924525 5 C px
138 11.912742 5 C s 198 11.891044 7 C py
Vector 81 Occ=0.000000D+00 E= 3.339647D-01
MO Center= 1.3D+00, 6.8D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 54.637182 9 C s 196 -42.612848 7 C s
283 36.325565 10 C s 227 34.960870 8 C py
225 -29.041450 8 C s 256 21.695768 9 C py
255 19.349764 9 C px 139 -13.142002 5 C px
197 -11.296023 7 C px 51 -9.016724 2 C s
Vector 82 Occ=0.000000D+00 E= 3.388440D-01
MO Center= 6.9D-01, 1.3D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.523678 3 C s 227 28.934105 8 C py
255 27.003359 9 C px 167 -25.334195 6 C s
196 -20.132608 7 C s 139 19.681726 5 C px
284 15.244198 10 C px 138 15.091606 5 C s
197 -14.942714 7 C px 283 13.576937 10 C s
Vector 83 Occ=0.000000D+00 E= 3.467342D-01
MO Center= 9.0D-01, 2.6D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -40.724532 9 C s 139 39.580480 5 C px
225 31.915146 8 C s 80 30.104200 3 C s
138 28.356474 5 C s 283 -24.015178 10 C s
51 14.317163 2 C s 196 -14.323437 7 C s
256 -12.347232 9 C py 167 -10.713492 6 C s
Vector 84 Occ=0.000000D+00 E= 3.532614D-01
MO Center= 1.4D+00, 3.1D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -45.785683 8 C py 255 -43.671881 9 C px
167 41.715080 6 C s 80 -36.346013 3 C s
283 -35.791611 10 C s 284 -34.495630 10 C px
139 -28.931654 5 C px 197 27.552346 7 C px
225 23.260434 8 C s 256 -21.345100 9 C py
Vector 85 Occ=0.000000D+00 E= 3.610264D-01
MO Center= 1.0D+00, 9.5D-01, -2.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 71.136033 7 C s 225 -48.579444 8 C s
284 47.128620 10 C px 168 -41.290764 6 C px
283 40.352194 10 C s 167 -35.074843 6 C s
138 -33.901973 5 C s 197 -33.548800 7 C px
255 32.921141 9 C px 140 -30.936033 5 C py
Vector 86 Occ=0.000000D+00 E= 3.686074D-01
MO Center= 8.5D-01, 3.8D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 33.157807 6 C s 227 -32.375057 8 C py
168 27.639059 6 C px 284 -26.234027 10 C px
197 25.544109 7 C px 255 -25.145035 9 C px
283 -21.723594 10 C s 256 -19.145881 9 C py
198 -14.736755 7 C py 140 14.197106 5 C py
Vector 87 Occ=0.000000D+00 E= 3.823129D-01
MO Center= 7.9D-01, 1.2D+00, 9.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 59.602123 6 C px 197 46.234769 7 C px
227 -42.575979 8 C py 80 37.933148 3 C s
196 -37.430144 7 C s 169 35.688415 6 C py
254 -35.437149 9 C s 225 -30.681190 8 C s
51 29.926569 2 C s 138 29.378713 5 C s
Vector 88 Occ=0.000000D+00 E= 3.980346D-01
MO Center= -6.4D-01, -2.4D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 72.469413 2 C s 227 -27.886959 8 C py
168 27.141874 6 C px 225 -22.898613 8 C s
197 21.888192 7 C px 255 -20.462016 9 C px
80 -19.079149 3 C s 22 -18.173918 1 Cl s
81 16.336349 3 C px 198 -15.828674 7 C py
Vector 89 Occ=0.000000D+00 E= 4.024048D-01
MO Center= 6.4D-01, -2.9D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 52.124835 7 C s 168 -29.618280 6 C px
284 22.715435 10 C px 138 -21.136444 5 C s
197 -20.499417 7 C px 140 -18.829003 5 C py
167 -15.035048 6 C s 169 -13.995185 6 C py
283 11.999928 10 C s 255 11.698420 9 C px
Vector 90 Occ=0.000000D+00 E= 4.130798D-01
MO Center= -2.5D-01, 5.0D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.913882 3 C s 51 -13.041084 2 C s
196 -12.845761 7 C s 138 10.684465 5 C s
168 8.857217 6 C px 255 7.793262 9 C px
284 7.592736 10 C px 139 7.122374 5 C px
342 -6.558268 15 H s 81 6.525309 3 C px
Vector 91 Occ=0.000000D+00 E= 4.158645D-01
MO Center= -1.5D-01, 1.3D+00, 7.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 36.772644 2 C s 80 -28.738726 3 C s
254 23.008586 9 C s 168 15.669807 6 C px
284 -14.588322 10 C px 82 14.150864 3 C py
138 -11.955068 5 C s 256 -11.278741 9 C py
285 10.507196 10 C py 196 -9.915863 7 C s
Vector 92 Occ=0.000000D+00 E= 4.187145D-01
MO Center= 2.6D+00, 2.6D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -24.906285 7 C s 80 23.025751 3 C s
138 17.702711 5 C s 139 16.145200 5 C px
226 -16.003888 8 C px 168 15.269537 6 C px
51 14.632170 2 C s 169 13.831952 6 C py
254 -13.351073 9 C s 197 11.842480 7 C px
Vector 93 Occ=0.000000D+00 E= 4.321033D-01
MO Center= -3.1D-01, 9.1D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 30.578040 7 C s 254 -25.988598 9 C s
168 -19.673148 6 C px 140 -17.100815 5 C py
225 16.900104 8 C s 139 15.772893 5 C px
256 -10.961723 9 C py 167 -10.276129 6 C s
283 -9.504342 10 C s 51 9.110424 2 C s
Vector 94 Occ=0.000000D+00 E= 4.432275D-01
MO Center= -1.3D-02, 5.5D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.431031 8 C s 283 -13.945904 10 C s
254 -13.147593 9 C s 82 12.382073 3 C py
256 -11.519907 9 C py 51 9.102756 2 C s
139 8.999276 5 C px 140 -7.695725 5 C py
227 -6.895941 8 C py 284 -5.944283 10 C px
Vector 95 Occ=0.000000D+00 E= 4.531353D-01
MO Center= -7.3D-01, 6.0D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.126519 2 C s 139 15.161399 5 C px
167 -14.965482 6 C s 80 13.587504 3 C s
284 13.612167 10 C px 285 -13.455027 10 C py
254 -12.315914 9 C s 81 12.226224 3 C px
256 10.376608 9 C py 83 -8.794800 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.685794D-01
MO Center= -2.5D-01, 4.2D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.639696 6 C px 225 -22.753548 8 C s
51 20.279789 2 C s 254 17.815466 9 C s
196 -16.550802 7 C s 140 14.779606 5 C py
167 12.976103 6 C s 80 -12.403945 3 C s
197 10.987835 7 C px 226 10.696256 8 C px
Vector 97 Occ=0.000000D+00 E= 4.839485D-01
MO Center= -2.5D-01, 5.7D-01, 6.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 35.025809 8 C s 80 -26.162799 3 C s
168 -23.973606 6 C px 196 21.134338 7 C s
167 -13.946108 6 C s 138 -12.929675 5 C s
140 -12.859635 5 C py 226 -12.674962 8 C px
283 -12.256772 10 C s 197 -11.252292 7 C px
Vector 98 Occ=0.000000D+00 E= 4.942731D-01
MO Center= -8.9D-01, -3.3D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.833454 6 C s 168 13.982810 6 C px
225 -11.245669 8 C s 255 -10.231325 9 C px
227 -9.952630 8 C py 51 -8.909537 2 C s
197 8.894042 7 C px 285 7.624121 10 C py
139 -7.082556 5 C px 169 6.146759 6 C py
Vector 99 Occ=0.000000D+00 E= 4.971546D-01
MO Center= 1.1D+00, 4.1D-02, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.632706 2 C s 284 12.093014 10 C px
167 -11.395155 6 C s 81 8.606741 3 C px
196 8.348000 7 C s 254 -7.682942 9 C s
225 -7.103277 8 C s 140 -6.135291 5 C py
138 -6.063448 5 C s 168 -6.041795 6 C px
Vector 100 Occ=0.000000D+00 E= 5.090305D-01
MO Center= -6.8D-01, -4.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.115936 2 C s 80 10.234993 3 C s
285 -9.512052 10 C py 254 -8.821735 9 C s
81 7.916376 3 C px 352 -7.177133 16 H s
284 6.143421 10 C px 76 -5.185350 3 C s
225 -5.082485 8 C s 22 -5.053634 1 Cl s
Vector 101 Occ=0.000000D+00 E= 5.175714D-01
MO Center= -1.7D+00, -8.6D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -11.551635 6 C s 80 11.408843 3 C s
196 -10.381048 7 C s 227 10.319514 8 C py
255 9.734582 9 C px 139 9.491102 5 C px
81 8.145411 3 C px 76 6.511705 3 C s
285 -6.513042 10 C py 51 6.330463 2 C s
Vector 102 Occ=0.000000D+00 E= 5.287683D-01
MO Center= 3.3D-01, 6.9D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.790268 9 C s 168 13.282145 6 C px
196 -12.660707 7 C s 255 -12.661818 9 C px
284 -12.637137 10 C px 167 12.178065 6 C s
139 -11.941141 5 C px 140 11.993979 5 C py
80 -11.201480 3 C s 227 -8.963557 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423341D-01
MO Center= -5.4D-01, -2.7D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.305246 2 C s 196 12.980176 7 C s
167 -10.571338 6 C s 284 9.000352 10 C px
254 -8.260981 9 C s 140 -7.792103 5 C py
82 7.287153 3 C py 138 -6.753933 5 C s
81 6.445477 3 C px 139 5.998886 5 C px
Vector 104 Occ=0.000000D+00 E= 5.573699D-01
MO Center= 7.0D-01, -2.7D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.040363 3 C s 254 -23.525314 9 C s
138 23.098924 5 C s 139 19.700150 5 C px
225 16.819695 8 C s 283 -13.741966 10 C s
196 -12.821566 7 C s 169 11.320758 6 C py
197 9.021104 7 C px 227 -8.728461 8 C py
Vector 105 Occ=0.000000D+00 E= 5.593475D-01
MO Center= -1.4D+00, -8.6D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.274949 2 C s 196 -12.278452 7 C s
139 9.733426 5 C px 168 8.877380 6 C px
81 7.618996 3 C px 82 6.962036 3 C py
47 -6.820105 2 C s 169 5.734473 6 C py
197 5.745962 7 C px 283 -5.474742 10 C s
Vector 106 Occ=0.000000D+00 E= 5.660191D-01
MO Center= -3.1D-01, -1.2D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.508383 6 C s 140 6.505505 5 C py
197 6.059996 7 C px 196 -5.866724 7 C s
168 5.741328 6 C px 82 -4.955001 3 C py
227 -4.850620 8 C py 284 -4.803822 10 C px
138 4.718939 5 C s 279 4.275552 10 C s
Vector 107 Occ=0.000000D+00 E= 5.795567D-01
MO Center= 1.2D-02, -3.8D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.916862 9 C s 80 -10.228957 3 C s
139 -8.519329 5 C px 283 8.513247 10 C s
227 7.515516 8 C py 138 -7.024157 5 C s
134 5.455976 5 C s 250 -5.040621 9 C s
197 -4.936721 7 C px 163 4.689166 6 C s
Vector 108 Occ=0.000000D+00 E= 5.818233D-01
MO Center= 1.9D-02, -3.7D-02, 2.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.901745 2 C s 163 6.194894 6 C s
225 -5.172100 8 C s 168 4.598029 6 C px
196 -3.923995 7 C s 76 3.649325 3 C s
279 -3.477580 10 C s 52 3.427514 2 C px
82 3.249368 3 C py 169 3.203017 6 C py
Vector 109 Occ=0.000000D+00 E= 5.920743D-01
MO Center= -9.0D-01, -6.3D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.715650 7 C s 139 -10.460050 5 C px
51 -6.460205 2 C s 138 -6.480351 5 C s
82 -5.858224 3 C py 225 -5.710043 8 C s
168 -5.443322 6 C px 81 -3.755050 3 C px
22 -3.611959 1 Cl s 76 -3.484238 3 C s
Vector 110 Occ=0.000000D+00 E= 6.027492D-01
MO Center= -2.2D-02, -5.9D-01, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.783946 1 Cl s 51 -6.623411 2 C s
255 6.083813 9 C px 284 5.786474 10 C px
279 5.560965 10 C s 254 -5.467600 9 C s
167 -5.010486 6 C s 81 4.502491 3 C px
80 4.440430 3 C s 53 4.009283 2 C py
Vector 111 Occ=0.000000D+00 E= 6.125589D-01
MO Center= 1.8D-01, -3.7D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.275253 3 C s 284 19.143673 10 C px
255 15.596412 9 C px 227 13.170356 8 C py
283 13.034221 10 C s 167 -12.912397 6 C s
168 -11.546290 6 C px 254 -11.217897 9 C s
225 -11.139378 8 C s 197 -9.162936 7 C px
Vector 112 Occ=0.000000D+00 E= 6.185044D-01
MO Center= -5.3D-01, -5.4D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.309331 10 C s 168 12.176599 6 C px
227 -11.374639 8 C py 255 -10.156561 9 C px
225 8.642199 8 C s 197 8.411496 7 C px
167 7.476125 6 C s 256 -7.509045 9 C py
284 -7.184886 10 C px 196 -6.000040 7 C s
Vector 113 Occ=0.000000D+00 E= 6.243738D-01
MO Center= 4.8D-01, -1.1D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.042671 2 C s 196 -8.692148 7 C s
22 -8.030813 1 Cl s 225 7.717289 8 C s
279 6.591409 10 C s 227 6.227550 8 C py
254 5.393274 9 C s 76 -4.482237 3 C s
255 3.845177 9 C px 167 -3.801147 6 C s
Vector 114 Occ=0.000000D+00 E= 6.385762D-01
MO Center= 6.0D-01, -2.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 19.457520 10 C s 168 -15.939177 6 C px
196 14.987750 7 C s 225 -14.508413 8 C s
227 13.571884 8 C py 51 -12.927488 2 C s
256 12.107790 9 C py 197 -11.603822 7 C px
255 11.505752 9 C px 284 11.059206 10 C px
Vector 115 Occ=0.000000D+00 E= 6.483042D-01
MO Center= -4.0D-01, -1.6D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.216938 8 C s 80 -11.964109 3 C s
167 -6.533329 6 C s 169 -6.188902 6 C py
283 -6.181721 10 C s 22 6.050500 1 Cl s
279 5.862789 10 C s 138 -5.785344 5 C s
197 -4.476088 7 C px 250 -4.418564 9 C s
Vector 116 Occ=0.000000D+00 E= 6.497093D-01
MO Center= 1.1D+00, 5.3D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -14.729709 10 C px 167 14.450458 6 C s
254 14.325006 9 C s 168 13.828027 6 C px
139 -13.163088 5 C px 80 -12.921128 3 C s
196 -11.949869 7 C s 255 -10.864354 9 C px
285 10.334739 10 C py 283 -10.025180 10 C s
Vector 117 Occ=0.000000D+00 E= 6.635491D-01
MO Center= 1.1D+00, 7.4D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.283427 7 C s 254 -12.206136 9 C s
284 11.178042 10 C px 167 -10.294927 6 C s
140 -9.067676 5 C py 80 8.978801 3 C s
225 -7.726601 8 C s 168 -7.225237 6 C px
221 -7.145782 8 C s 256 7.073929 9 C py
Vector 118 Occ=0.000000D+00 E= 6.744352D-01
MO Center= 9.8D-01, -3.3D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.168835 8 C s 51 -6.933724 2 C s
47 6.446277 2 C s 227 5.689139 8 C py
22 -5.589341 1 Cl s 254 5.553660 9 C s
81 -4.207359 3 C px 197 -4.216616 7 C px
168 -4.051557 6 C px 82 -3.993248 3 C py
Vector 119 Occ=0.000000D+00 E= 6.782979D-01
MO Center= 9.6D-01, 2.8D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.580926 2 C s 168 18.272543 6 C px
196 -17.838699 7 C s 80 -16.751099 3 C s
254 16.816849 9 C s 284 -13.893429 10 C px
140 12.628970 5 C py 197 11.938929 7 C px
227 -11.864624 8 C py 255 -11.767820 9 C px
Vector 120 Occ=0.000000D+00 E= 6.823133D-01
MO Center= 4.5D-02, 6.6D-02, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.328246 2 C s 139 12.918576 5 C px
138 9.770924 5 C s 196 -9.350620 7 C s
47 9.053448 2 C s 254 -8.921385 9 C s
80 7.923762 3 C s 168 7.624707 6 C px
169 7.114808 6 C py 283 -5.900677 10 C s
Vector 121 Occ=0.000000D+00 E= 6.864227D-01
MO Center= 3.0D-01, 3.6D-02, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.643234 8 C s 284 -13.986781 10 C px
51 -13.625088 2 C s 283 -11.453601 10 C s
256 -9.921181 9 C py 167 8.956329 6 C s
80 -8.688556 3 C s 81 -8.341433 3 C px
139 -8.038866 5 C px 255 -7.706734 9 C px
Vector 122 Occ=0.000000D+00 E= 7.043651D-01
MO Center= 1.2D+00, 3.6D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.962474 8 C s 196 -11.046457 7 C s
284 -6.994856 10 C px 283 -6.182283 10 C s
138 5.858895 5 C s 6 3.777693 1 Cl s
22 -3.691405 1 Cl s 47 3.348820 2 C s
254 3.238226 9 C s 250 2.928289 9 C s
Vector 123 Occ=0.000000D+00 E= 7.098313D-01
MO Center= -4.4D-01, -4.5D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.712731 3 C s 254 -20.591436 9 C s
284 12.786455 10 C px 196 10.369002 7 C s
51 -8.470212 2 C s 140 -8.503672 5 C py
255 7.836951 9 C px 139 7.702719 5 C px
6 7.288876 1 Cl s 225 -7.158668 8 C s
Vector 124 Occ=0.000000D+00 E= 7.202622D-01
MO Center= 1.0D+00, 9.8D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.971433 8 C s 196 -9.704216 7 C s
284 -7.937196 10 C px 283 -6.656533 10 C s
51 -5.261635 2 C s 138 4.726858 5 C s
255 -4.376300 9 C px 80 -3.848629 3 C s
254 3.771378 9 C s 256 -3.671880 9 C py
Vector 125 Occ=0.000000D+00 E= 7.246796D-01
MO Center= 1.0D+00, 6.1D-02, -1.8D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.497501 3 C s 227 -4.893858 8 C py
254 -4.345974 9 C s 283 -4.363553 10 C s
255 -3.712059 9 C px 6 -3.590602 1 Cl s
279 3.556130 10 C s 47 -3.499891 2 C s
51 3.298221 2 C s 196 2.913665 7 C s
Vector 126 Occ=0.000000D+00 E= 7.298555D-01
MO Center= 2.0D+00, 1.2D+00, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.611029 2 C s 225 -16.674549 8 C s
192 -9.620594 7 C s 255 8.922433 9 C px
82 8.792049 3 C py 81 8.443711 3 C px
76 -7.759731 3 C s 283 7.552514 10 C s
227 5.993695 8 C py 140 -5.874776 5 C py
Vector 127 Occ=0.000000D+00 E= 7.485797D-01
MO Center= 5.1D-02, -6.4D-01, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.366655 2 C s 80 -19.238566 3 C s
284 -15.847547 10 C px 255 -14.964894 9 C px
227 -13.312947 8 C py 168 13.173975 6 C px
76 -13.035414 3 C s 254 11.473766 9 C s
197 10.595479 7 C px 140 10.427587 5 C py
Vector 128 Occ=0.000000D+00 E= 7.573953D-01
MO Center= 7.5D-01, 5.2D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.915905 3 C s 168 10.308092 6 C px
196 -9.436446 7 C s 51 8.930439 2 C s
279 8.883035 10 C s 250 -7.995629 9 C s
81 7.906318 3 C px 225 -7.762922 8 C s
254 -7.765555 9 C s 169 7.195386 6 C py
Vector 129 Occ=0.000000D+00 E= 7.669698D-01
MO Center= 1.1D+00, -6.0D-02, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.758505 2 C s 80 -17.090237 3 C s
227 -13.418856 8 C py 196 12.790191 7 C s
138 -11.946626 5 C s 255 -11.578933 9 C px
167 8.307072 6 C s 225 -7.905224 8 C s
197 7.853038 7 C px 139 -7.258063 5 C px
Vector 130 Occ=0.000000D+00 E= 7.698731D-01
MO Center= 1.0D+00, 5.1D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.851716 8 C s 80 -8.304579 3 C s
250 7.429495 9 C s 284 -6.603884 10 C px
76 6.282763 3 C s 256 -6.114962 9 C py
283 -5.614266 10 C s 196 -5.371148 7 C s
167 -5.081572 6 C s 254 4.577924 9 C s
Vector 131 Occ=0.000000D+00 E= 7.791337D-01
MO Center= 6.0D-01, 9.0D-02, -3.5D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.614001 3 C s 139 17.620604 5 C px
254 -17.143636 9 C s 51 12.561293 2 C s
285 -12.339782 10 C py 138 12.161699 5 C s
196 -11.948963 7 C s 163 9.929287 6 C s
167 -9.451416 6 C s 81 8.715730 3 C px
Vector 132 Occ=0.000000D+00 E= 7.871634D-01
MO Center= 2.0D+00, 2.9D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 27.997035 8 C s 196 -17.344779 7 C s
221 -17.176919 8 C s 51 -15.440690 2 C s
284 -13.987215 10 C px 283 -11.644266 10 C s
226 -10.828212 8 C px 254 10.462873 9 C s
250 9.835350 9 C s 138 8.227227 5 C s
Vector 133 Occ=0.000000D+00 E= 7.939277D-01
MO Center= 1.6D+00, 6.5D-02, -3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.268205 8 C s 283 -21.945124 10 C s
254 -20.068274 9 C s 138 16.218173 5 C s
221 -15.180003 8 C s 139 13.931000 5 C px
80 13.011627 3 C s 196 -11.315286 7 C s
250 11.211622 9 C s 256 -10.410518 9 C py
Vector 134 Occ=0.000000D+00 E= 8.024331D-01
MO Center= 1.1D+00, -2.0D-02, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 33.742790 7 C s 139 -18.840815 5 C px
51 -18.604701 2 C s 225 -15.983834 8 C s
138 -13.961629 5 C s 192 -12.321568 7 C s
167 10.363637 6 C s 168 -9.226361 6 C px
80 -9.044809 3 C s 163 9.036350 6 C s
Vector 135 Occ=0.000000D+00 E= 8.091895D-01
MO Center= -4.2D-01, -1.4D-01, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.626721 2 C s 80 -10.101886 3 C s
138 -9.328503 5 C s 167 -8.776481 6 C s
196 7.832961 7 C s 22 -7.464086 1 Cl s
54 -5.829674 2 C pz 139 5.810239 5 C px
82 5.396876 3 C py 81 5.260702 3 C px
Vector 136 Occ=0.000000D+00 E= 8.115850D-01
MO Center= 1.5D+00, 1.6D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 27.463714 7 C s 51 26.143166 2 C s
254 -16.186698 9 C s 138 -11.590365 5 C s
226 9.097466 8 C px 140 -8.998326 5 C py
285 8.869940 10 C py 82 8.095873 3 C py
284 8.051979 10 C px 163 7.209221 6 C s
Vector 137 Occ=0.000000D+00 E= 8.218404D-01
MO Center= 1.3D+00, 5.9D-01, -3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.575940 9 C s 225 -18.739545 8 C s
196 -17.256049 7 C s 168 14.923615 6 C px
139 -13.422911 5 C px 140 12.675055 5 C py
167 10.510467 6 C s 256 10.132874 9 C py
250 -9.717688 9 C s 283 9.748842 10 C s
Vector 138 Occ=0.000000D+00 E= 8.272162D-01
MO Center= 1.3D+00, 7.5D-01, -6.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 11.236764 9 C s 139 -7.305467 5 C px
225 -6.981096 8 C s 80 -6.696603 3 C s
163 -6.024114 6 C s 283 5.982689 10 C s
138 -4.964525 5 C s 250 -4.863014 9 C s
226 4.762056 8 C px 192 4.650360 7 C s
Vector 139 Occ=0.000000D+00 E= 8.314427D-01
MO Center= 1.1D+00, 1.2D+00, -1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.888025 8 C s 254 -19.969853 9 C s
168 -16.511646 6 C px 80 13.980304 3 C s
139 13.796051 5 C px 167 -13.503180 6 C s
140 -12.342008 5 C py 226 -9.926890 8 C px
283 -8.943047 10 C s 138 8.552178 5 C s
Vector 140 Occ=0.000000D+00 E= 8.388125D-01
MO Center= 6.7D-01, 2.0D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.643356 9 C s 80 -15.693326 3 C s
139 -11.478940 5 C px 196 -11.029786 7 C s
140 9.673893 5 C py 134 9.426502 5 C s
168 8.964747 6 C px 284 -8.220225 10 C px
51 7.927192 2 C s 138 -6.745958 5 C s
Vector 141 Occ=0.000000D+00 E= 8.518632D-01
MO Center= 4.7D-01, 1.6D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.395849 2 C s 76 13.544324 3 C s
134 -10.643073 5 C s 256 9.669278 9 C py
279 8.348319 10 C s 250 -8.014485 9 C s
163 6.505507 6 C s 284 6.160309 10 C px
167 -6.082752 6 C s 225 -6.055045 8 C s
Vector 142 Occ=0.000000D+00 E= 8.544033D-01
MO Center= 1.0D+00, 3.3D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.332529 9 C s 225 -10.062337 8 C s
196 -9.820468 7 C s 168 7.445970 6 C px
283 6.865518 10 C s 139 -6.186443 5 C px
167 5.972917 6 C s 134 -4.949039 5 C s
140 4.861887 5 C py 226 4.655224 8 C px
Vector 143 Occ=0.000000D+00 E= 8.706806D-01
MO Center= 9.0D-01, 2.8D-01, -1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.507331 5 C s 80 -6.899983 3 C s
225 6.042170 8 C s 192 -5.244837 7 C s
221 -4.193354 8 C s 284 -4.110400 10 C px
163 3.434033 6 C s 254 3.439299 9 C s
281 -3.436618 10 C py 81 -3.407266 3 C px
Vector 144 Occ=0.000000D+00 E= 8.767320D-01
MO Center= 6.1D-01, 2.1D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.060546 7 C s 163 -7.480202 6 C s
51 -7.362673 2 C s 254 -7.368550 9 C s
76 5.206560 3 C s 279 5.175515 10 C s
284 4.302437 10 C px 80 4.092837 3 C s
225 -4.038984 8 C s 82 -3.922906 3 C py
Vector 145 Occ=0.000000D+00 E= 8.862253D-01
MO Center= 5.5D-01, 5.4D-01, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.145645 3 C s 279 8.024965 10 C s
138 7.784859 5 C s 196 -7.267989 7 C s
163 -6.191188 6 C s 168 5.952921 6 C px
197 5.346043 7 C px 254 -4.860591 9 C s
77 -4.236637 3 C px 225 -4.240189 8 C s
Vector 146 Occ=0.000000D+00 E= 9.104694D-01
MO Center= 6.9D-01, 2.8D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.330405 7 C s 279 -4.814320 10 C s
254 -4.363422 9 C s 163 -4.285999 6 C s
250 3.832029 9 C s 221 -3.750560 8 C s
139 3.392431 5 C px 168 -3.159534 6 C px
6 -3.054668 1 Cl s 47 3.061516 2 C s
Vector 147 Occ=0.000000D+00 E= 9.234352D-01
MO Center= 1.4D+00, 3.4D-01, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.094634 6 C s 192 -15.214848 7 C s
279 14.326545 10 C s 250 -13.923401 9 C s
134 -12.974655 5 C s 221 12.256275 8 C s
227 8.399029 8 C py 254 8.088062 9 C s
255 6.701631 9 C px 225 -6.215797 8 C s
Vector 148 Occ=0.000000D+00 E= 9.373649D-01
MO Center= 1.9D-01, 2.0D-02, -8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -13.088036 7 C s 163 12.912495 6 C s
80 -9.121942 3 C s 139 -7.466397 5 C px
255 -5.691385 9 C px 221 5.550420 8 C s
285 5.549954 10 C py 227 -5.444658 8 C py
138 -5.331724 5 C s 167 5.281990 6 C s
Vector 149 Occ=0.000000D+00 E= 9.589077D-01
MO Center= 1.2D+00, 1.5D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.283151 3 C s 196 -11.169056 7 C s
139 9.978076 5 C px 47 -8.718605 2 C s
284 7.900731 10 C px 255 7.497270 9 C px
227 7.037897 8 C py 225 -6.964190 8 C s
138 6.850495 5 C s 192 6.454564 7 C s
Vector 150 Occ=0.000000D+00 E= 9.643965D-01
MO Center= 1.9D-01, 2.3D-02, 5.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.388206 2 C s 225 6.733269 8 C s
80 -5.905181 3 C s 283 -5.759974 10 C s
284 -5.428845 10 C px 163 -5.246501 6 C s
77 5.156576 3 C px 227 -4.627335 8 C py
255 -4.487091 9 C px 135 4.438074 5 C px
Vector 151 Occ=0.000000D+00 E= 9.712359D-01
MO Center= 1.1D+00, 6.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 14.881046 6 C px 227 -13.438234 8 C py
51 12.667638 2 C s 197 12.703724 7 C px
47 -11.232344 2 C s 167 9.073794 6 C s
254 -8.058003 9 C s 283 -8.065947 10 C s
165 -7.621236 6 C py 255 -7.421798 9 C px
Vector 152 Occ=0.000000D+00 E= 9.890528D-01
MO Center= 6.5D-01, -2.3D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.997414 10 C s 225 -5.901860 8 C s
168 -5.240711 6 C px 51 -5.165524 2 C s
196 4.804433 7 C s 227 4.300404 8 C py
82 -4.118694 3 C py 256 4.121695 9 C py
192 3.559819 7 C s 197 -3.571116 7 C px
Vector 153 Occ=0.000000D+00 E= 1.010613D+00
MO Center= 5.5D-01, 8.0D-02, -3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.259877 8 C s 279 -5.052973 10 C s
134 4.448968 5 C s 80 -4.029046 3 C s
284 -3.714693 10 C px 136 -3.306330 5 C py
283 -3.200793 10 C s 221 -2.683445 8 C s
139 -2.615332 5 C px 280 2.568288 10 C px
Vector 154 Occ=0.000000D+00 E= 1.019067D+00
MO Center= 5.1D-01, 1.9D-01, 4.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.868492 5 C py 163 -10.429816 6 C s
284 8.737616 10 C px 280 -8.301053 10 C px
168 -8.179501 6 C px 167 -8.105730 6 C s
47 -7.641929 2 C s 227 7.363550 8 C py
255 7.085733 9 C px 197 -6.465779 7 C px
Vector 155 Occ=0.000000D+00 E= 1.034255D+00
MO Center= 6.4D-01, 3.4D-01, -1.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.440720 2 C s 192 -8.852590 7 C s
279 6.511918 10 C s 51 -6.019488 2 C s
250 -5.552518 9 C s 167 5.311212 6 C s
284 -5.004407 10 C px 76 -4.904396 3 C s
221 4.714931 8 C s 225 4.717303 8 C s
Vector 156 Occ=0.000000D+00 E= 1.072499D+00
MO Center= 4.9D-01, 1.4D-02, 1.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.723792 5 C s 76 -8.929338 3 C s
51 -5.551960 2 C s 225 4.671672 8 C s
196 -4.066722 7 C s 77 -4.039674 3 C px
284 -3.550293 10 C px 254 3.079453 9 C s
163 -2.927817 6 C s 165 2.824826 6 C py
Vector 157 Occ=0.000000D+00 E= 1.088007D+00
MO Center= 2.2D-01, 1.6D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.765067 5 C s 136 -8.199360 5 C py
78 7.448568 3 C py 254 6.878378 9 C s
109 -6.044974 4 O s 139 -5.671848 5 C px
168 -5.360538 6 C px 163 4.824143 6 C s
279 -4.764619 10 C s 80 -4.410914 3 C s
Vector 158 Occ=0.000000D+00 E= 1.135846D+00
MO Center= 9.3D-01, 1.1D-01, 7.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.019106 7 C s 221 -17.476705 8 C s
134 16.745520 5 C s 250 15.797906 9 C s
163 -15.440115 6 C s 279 -11.660277 10 C s
252 8.589814 9 C py 47 -8.148804 2 C s
222 8.186678 8 C px 80 -6.122435 3 C s
Vector 159 Occ=0.000000D+00 E= 1.150900D+00
MO Center= 4.1D-01, -3.4D-02, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.372158 9 C s 279 -12.102602 10 C s
221 -9.734785 8 C s 135 9.508501 5 C px
192 7.273798 7 C s 77 6.704085 3 C px
168 -6.143278 6 C px 283 5.958837 10 C s
284 5.591940 10 C px 163 -5.345314 6 C s
Vector 160 Occ=0.000000D+00 E= 1.154249D+00
MO Center= 1.0D+00, 1.8D-01, 2.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.153036 10 C s 250 -13.709853 9 C s
221 9.832088 8 C s 281 6.096833 10 C py
252 -5.663117 9 C py 134 -5.609258 5 C s
136 5.278223 5 C py 192 -5.020796 7 C s
222 -3.970545 8 C px 251 3.876896 9 C px
Vector 161 Occ=0.000000D+00 E= 1.167274D+00
MO Center= 4.2D-01, 1.6D-01, 1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.347650 10 C s 254 11.742019 9 C s
250 -10.846542 9 C s 80 -10.064310 3 C s
221 9.930607 8 C s 136 9.416200 5 C py
139 -8.607237 5 C px 281 7.756408 10 C py
138 -6.786747 5 C s 192 -6.670775 7 C s
Vector 162 Occ=0.000000D+00 E= 1.181968D+00
MO Center= 1.6D-01, 1.4D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.862891 3 C s 163 -8.574611 6 C s
135 8.109588 5 C px 136 6.528676 5 C py
80 -5.787716 3 C s 134 -5.055109 5 C s
196 4.672098 7 C s 225 4.271378 8 C s
279 4.073065 10 C s 77 3.728749 3 C px
Vector 163 Occ=0.000000D+00 E= 1.196714D+00
MO Center= 5.7D-02, 4.8D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.636177 10 C s 254 12.189781 9 C s
139 -9.794803 5 C px 80 -9.226287 3 C s
135 -8.617394 5 C px 138 -8.637461 5 C s
164 8.119234 6 C px 136 7.381650 5 C py
283 7.310168 10 C s 192 -7.155869 7 C s
Vector 164 Occ=0.000000D+00 E= 1.198603D+00
MO Center= 1.2D+00, -1.0D-01, -8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.696746 5 C s 76 -5.507838 3 C s
196 -5.515776 7 C s 168 4.247096 6 C px
279 -3.920975 10 C s 136 -3.468163 5 C py
254 3.480575 9 C s 140 3.455966 5 C py
221 -3.451135 8 C s 280 3.421990 10 C px
Vector 165 Occ=0.000000D+00 E= 1.222427D+00
MO Center= -4.8D-02, 4.4D-01, 1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.241241 3 C s 250 -5.002421 9 C s
225 -4.722352 8 C s 284 3.669028 10 C px
109 3.581524 4 O s 76 -3.537216 3 C s
196 -3.092706 7 C s 256 2.537930 9 C py
283 2.509162 10 C s 82 -2.485132 3 C py
Vector 166 Occ=0.000000D+00 E= 1.238494D+00
MO Center= 1.3D+00, 7.9D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.680661 10 C s 250 -3.218100 9 C s
80 2.915467 3 C s 221 2.340500 8 C s
47 2.276304 2 C s 281 2.276953 10 C py
134 -1.817597 5 C s 82 -1.765181 3 C py
136 1.731134 5 C py 163 -1.707412 6 C s
Vector 167 Occ=0.000000D+00 E= 1.241258D+00
MO Center= 4.5D-01, 5.0D-01, 1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 14.273258 5 C s 163 -14.261404 6 C s
192 14.107274 7 C s 279 -11.435097 10 C s
250 10.907365 9 C s 135 9.685653 5 C px
221 -8.546412 8 C s 281 -7.758641 10 C py
164 -6.357819 6 C px 252 6.146020 9 C py
Vector 168 Occ=0.000000D+00 E= 1.250933D+00
MO Center= 2.9D-01, 2.3D-01, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.446392 6 C s 167 10.303387 6 C s
134 -9.636654 5 C s 139 -8.262746 5 C px
168 8.194693 6 C px 221 7.352626 8 C s
51 -7.089241 2 C s 80 -7.110678 3 C s
227 -6.943057 8 C py 254 6.827470 9 C s
Vector 169 Occ=0.000000D+00 E= 1.261922D+00
MO Center= -7.1D-01, 4.5D-01, 5.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.526938 5 C px 134 -4.621980 5 C s
225 -4.498079 8 C s 80 4.242566 3 C s
284 4.234301 10 C px 250 -3.743819 9 C s
285 -3.541760 10 C py 279 3.484477 10 C s
81 3.380442 3 C px 105 -3.378221 4 O s
Vector 170 Occ=0.000000D+00 E= 1.271182D+00
MO Center= 8.5D-01, 2.8D-01, 7.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.358819 10 C s 135 -11.066034 5 C px
76 -9.684135 3 C s 221 8.569832 8 C s
51 -8.482102 2 C s 134 -6.847666 5 C s
281 6.561712 10 C py 139 -6.481539 5 C px
254 6.002779 9 C s 250 -5.952662 9 C s
Vector 171 Occ=0.000000D+00 E= 1.288594D+00
MO Center= -2.3D-01, 2.0D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.503754 10 C s 134 -13.728828 5 C s
250 -11.755654 9 C s 221 8.429332 8 C s
192 -8.048476 7 C s 163 7.961120 6 C s
281 7.141684 10 C py 196 6.453652 7 C s
135 -6.194764 5 C px 47 -5.674081 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297409D+00
MO Center= -9.5D-01, 2.9D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -7.652819 5 C s 47 7.540568 2 C s
105 -5.726591 4 O s 78 4.505032 3 C py
80 4.526928 3 C s 279 4.448785 10 C s
254 -4.151782 9 C s 163 4.000217 6 C s
51 -3.673693 2 C s 221 3.645160 8 C s
Vector 173 Occ=0.000000D+00 E= 1.312217D+00
MO Center= -1.5D-01, 7.5D-01, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.213743 2 C s 167 -9.449716 6 C s
284 7.749089 10 C px 81 7.564053 3 C px
250 -7.375772 9 C s 76 7.043737 3 C s
196 6.794321 7 C s 138 -5.765789 5 C s
82 5.523339 3 C py 139 5.414079 5 C px
Vector 174 Occ=0.000000D+00 E= 1.319002D+00
MO Center= 6.1D-01, 2.9D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.368648 2 C s 279 -10.912981 10 C s
76 -10.154181 3 C s 47 9.770549 2 C s
250 9.378469 9 C s 225 -7.499677 8 C s
168 7.236476 6 C px 136 -6.109487 5 C py
134 5.713666 5 C s 197 5.447628 7 C px
Vector 175 Occ=0.000000D+00 E= 1.334816D+00
MO Center= 1.3D+00, 8.6D-02, -8.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.899997 10 C s 80 -4.507032 3 C s
284 -4.276630 10 C px 196 -4.084632 7 C s
192 -3.807019 7 C s 283 -3.818487 10 C s
254 3.614372 9 C s 140 3.500503 5 C py
168 3.304902 6 C px 163 -3.227237 6 C s
Vector 176 Occ=0.000000D+00 E= 1.346422D+00
MO Center= 8.4D-01, 1.1D+00, -2.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.938094 7 C s 279 -10.087796 10 C s
76 8.460266 3 C s 164 -7.779591 6 C px
135 7.354516 5 C px 225 -7.062553 8 C s
196 -6.646516 7 C s 134 -6.512091 5 C s
80 6.374969 3 C s 77 4.865650 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358573D+00
MO Center= 6.3D-01, 5.5D-01, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.517120 5 C s 250 -6.961737 9 C s
80 -6.315033 3 C s 254 5.923607 9 C s
163 4.546860 6 C s 139 -4.494789 5 C px
227 4.273630 8 C py 197 -4.140893 7 C px
225 3.959798 8 C s 138 -3.910290 5 C s
Vector 178 Occ=0.000000D+00 E= 1.367008D+00
MO Center= 9.5D-01, 4.1D-01, -5.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.666725 7 C s 227 -9.662252 8 C py
167 9.155957 6 C s 255 -7.554617 9 C px
168 7.458285 6 C px 223 7.189787 8 C py
279 6.702817 10 C s 197 6.516530 7 C px
251 6.219864 9 C px 283 -5.520540 10 C s
Vector 179 Occ=0.000000D+00 E= 1.385315D+00
MO Center= 2.4D-01, 5.5D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.611431 3 C s 51 -14.417967 2 C s
225 11.974153 8 C s 134 -11.327162 5 C s
135 10.985964 5 C px 168 -9.941143 6 C px
163 -9.449545 6 C s 77 8.421962 3 C px
221 5.803985 8 C s 165 5.746704 6 C py
Vector 180 Occ=0.000000D+00 E= 1.394307D+00
MO Center= -3.9D-01, 2.5D-02, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.226809 2 C s 250 -5.215078 9 C s
280 4.514710 10 C px 82 4.450232 3 C py
221 4.466043 8 C s 192 -4.426675 7 C s
196 3.997947 7 C s 78 3.497908 3 C py
251 3.482997 9 C px 163 3.369897 6 C s
Vector 181 Occ=0.000000D+00 E= 1.402380D+00
MO Center= -3.2D-01, 6.4D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.376956 3 C s 136 -5.983148 5 C py
254 5.998750 9 C s 47 5.789376 2 C s
167 5.715309 6 C s 196 -5.668660 7 C s
81 -5.224165 3 C px 163 5.219058 6 C s
78 4.488203 3 C py 140 4.284206 5 C py
Vector 182 Occ=0.000000D+00 E= 1.419886D+00
MO Center= 3.1D-01, 6.0D-02, 3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.759528 7 C s 47 -5.327837 2 C s
225 -4.933965 8 C s 134 4.788221 5 C s
283 3.586448 10 C s 138 -3.528147 5 C s
251 -3.431673 9 C px 77 -2.869083 3 C px
255 2.759113 9 C px 280 -2.579830 10 C px
Vector 183 Occ=0.000000D+00 E= 1.441689D+00
MO Center= 8.9D-01, -4.2D-03, 9.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.050534 9 C s 280 -6.227763 10 C px
251 -4.989914 9 C px 225 -4.630423 8 C s
196 4.024650 7 C s 136 3.917227 5 C py
279 -3.852303 10 C s 51 3.474862 2 C s
138 -3.230824 5 C s 76 -3.167502 3 C s
Vector 184 Occ=0.000000D+00 E= 1.454453D+00
MO Center= 6.4D-01, 3.1D-01, 9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.040322 5 C s 163 -8.309314 6 C s
279 -7.608403 10 C s 105 -7.289325 4 O s
80 -6.674691 3 C s 76 6.360654 3 C s
254 6.007452 9 C s 221 4.910617 8 C s
77 -3.704819 3 C px 165 3.558982 6 C py
Vector 185 Occ=0.000000D+00 E= 1.463259D+00
MO Center= 4.0D-01, 8.0D-02, 7.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.107220 10 C s 250 -9.830404 9 C s
283 -7.938722 10 C s 225 7.795406 8 C s
280 7.812950 10 C px 251 6.437763 9 C px
105 6.022109 4 O s 255 -6.043246 9 C px
168 5.843254 6 C px 196 -5.770765 7 C s
Vector 186 Occ=0.000000D+00 E= 1.471165D+00
MO Center= 9.1D-01, 1.3D-01, 5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.637698 10 C s 134 -10.907050 5 C s
254 -10.207607 9 C s 80 8.944657 3 C s
163 -8.078544 6 C s 139 7.507845 5 C px
225 5.740822 8 C s 192 5.384412 7 C s
138 5.146623 5 C s 81 4.476740 3 C px
Vector 187 Occ=0.000000D+00 E= 1.484199D+00
MO Center= 1.1D+00, 2.5D-01, 2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.585323 10 C s 134 -5.745698 5 C s
225 5.327703 8 C s 283 -4.750223 10 C s
47 -4.703094 2 C s 250 -4.534457 9 C s
51 4.199568 2 C s 256 -3.876827 9 C py
76 -3.349240 3 C s 136 3.097663 5 C py
Vector 188 Occ=0.000000D+00 E= 1.498626D+00
MO Center= 1.0D+00, -1.5D-01, -7.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.802065 8 C s 196 8.232810 7 C s
284 6.543697 10 C px 254 -5.880248 9 C s
76 5.779151 3 C s 105 5.357836 4 O s
77 4.491879 3 C px 283 3.774555 10 C s
135 3.600953 5 C px 80 3.566074 3 C s
Vector 189 Occ=0.000000D+00 E= 1.507871D+00
MO Center= 1.1D+00, -1.2D-01, -1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.914476 10 C s 80 -9.678271 3 C s
250 -8.413998 9 C s 76 6.696362 3 C s
138 -5.835862 5 C s 192 5.656222 7 C s
275 -4.725398 10 C s 139 -4.698958 5 C px
285 4.708074 10 C py 254 4.571153 9 C s
Vector 190 Occ=0.000000D+00 E= 1.511040D+00
MO Center= 1.2D+00, 6.4D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.719686 9 C s 192 -7.797364 7 C s
221 -5.161253 8 C s 223 5.067408 8 C py
134 4.040329 5 C s 76 -3.995945 3 C s
252 3.886592 9 C py 279 3.357205 10 C s
225 3.041007 8 C s 284 -2.954064 10 C px
Vector 191 Occ=0.000000D+00 E= 1.516723D+00
MO Center= 1.0D+00, 2.8D-01, -3.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.305043 5 C s 250 -13.391508 9 C s
254 8.383729 9 C s 80 -7.512711 3 C s
139 -6.993309 5 C px 76 -6.460604 3 C s
280 6.296398 10 C px 279 5.710847 10 C s
251 4.863229 9 C px 163 -4.244282 6 C s
Vector 192 Occ=0.000000D+00 E= 1.523592D+00
MO Center= 1.3D+00, 3.6D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.202445 9 C s 221 -12.100970 8 C s
163 9.092393 6 C s 252 8.559971 9 C py
136 -7.662208 5 C py 223 7.478547 8 C py
255 -6.516817 9 C px 227 -6.428898 8 C py
192 -6.297222 7 C s 279 -6.271030 10 C s
Vector 193 Occ=0.000000D+00 E= 1.546326D+00
MO Center= 2.0D+00, 1.2D+00, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 8.023024 5 C px 225 6.639353 8 C s
167 -6.578386 6 C s 250 6.447366 9 C s
80 5.416845 3 C s 134 -5.334998 5 C s
227 5.065328 8 C py 51 5.024019 2 C s
254 -4.091971 9 C s 255 4.089989 9 C px
Vector 194 Occ=0.000000D+00 E= 1.549434D+00
MO Center= 1.9D+00, 7.0D-01, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.290486 5 C s 192 -8.063494 7 C s
163 -6.492814 6 C s 255 6.272176 9 C px
225 -6.197315 8 C s 80 5.805729 3 C s
221 5.237016 8 C s 283 5.046155 10 C s
51 -4.647371 2 C s 222 -4.148774 8 C px
Vector 195 Occ=0.000000D+00 E= 1.560154D+00
MO Center= 3.7D-01, 6.3D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.537153 5 C py 163 -6.922058 6 C s
51 6.660440 2 C s 164 6.376078 6 C px
165 6.302578 6 C py 196 6.133671 7 C s
167 -6.085508 6 C s 135 5.912884 5 C px
284 5.470749 10 C px 77 5.345786 3 C px
Vector 196 Occ=0.000000D+00 E= 1.573151D+00
MO Center= 1.3D+00, 3.9D-01, -8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.457699 5 C py 279 6.565493 10 C s
221 6.417199 8 C s 192 -6.200568 7 C s
250 -5.551900 9 C s 252 -4.295807 9 C py
164 4.264844 6 C px 223 -3.626626 8 C py
165 3.470308 6 C py 255 3.483400 9 C px
Vector 197 Occ=0.000000D+00 E= 1.579621D+00
MO Center= 1.1D+00, 9.8D-03, -6.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.318218 8 C s 80 -9.159586 3 C s
138 -7.023490 5 C s 196 7.012922 7 C s
254 6.804682 9 C s 169 -6.322024 6 C py
192 -5.400730 7 C s 197 -4.969359 7 C px
285 4.754511 10 C py 139 -4.514058 5 C px
Vector 198 Occ=0.000000D+00 E= 1.598523D+00
MO Center= 1.2D-01, -1.8D-01, 3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.192029 2 C s 283 -7.344867 10 C s
254 -7.121344 9 C s 225 6.891081 8 C s
221 -5.833900 8 C s 136 -5.769862 5 C py
196 5.594943 7 C s 250 -5.183962 9 C s
280 5.188056 10 C px 227 -5.057905 8 C py
Vector 199 Occ=0.000000D+00 E= 1.624556D+00
MO Center= 8.7D-02, 3.6D-01, 4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.691585 5 C py 279 11.510254 10 C s
281 7.769004 10 C py 163 -6.641931 6 C s
76 5.786633 3 C s 168 -5.658717 6 C px
196 5.590869 7 C s 192 5.108690 7 C s
134 -4.969011 5 C s 165 4.834644 6 C py
Vector 200 Occ=0.000000D+00 E= 1.635781D+00
MO Center= 1.3D+00, 6.1D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 17.763007 7 C s 134 13.146169 5 C s
163 -11.745016 6 C s 221 -11.061913 8 C s
279 -10.931185 10 C s 250 10.427407 9 C s
47 -7.142384 2 C s 254 -5.588805 9 C s
222 4.737745 8 C px 252 4.466396 9 C py
Vector 201 Occ=0.000000D+00 E= 1.655068D+00
MO Center= 5.9D-02, 1.5D-02, 4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.672155 2 C s 225 9.073984 8 C s
163 -7.119096 6 C s 168 -6.431115 6 C px
136 5.124536 5 C py 51 -5.018587 2 C s
165 4.936637 6 C py 134 4.830317 5 C s
135 4.067262 5 C px 43 -4.042214 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675083D+00
MO Center= -2.4D-01, -1.8D-01, 7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.028074 2 C s 80 -16.812801 3 C s
134 16.181770 5 C s 279 -15.898739 10 C s
254 11.849193 9 C s 76 -10.618002 3 C s
47 8.448642 2 C s 284 -8.087176 10 C px
163 -7.929767 6 C s 255 -7.647863 9 C px
Vector 203 Occ=0.000000D+00 E= 1.687650D+00
MO Center= 1.1D+00, 3.5D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.867869 8 C s 196 -12.788040 7 C s
221 -10.601964 8 C s 283 -6.517143 10 C s
192 6.414438 7 C s 47 6.035350 2 C s
226 -5.824679 8 C px 138 5.722160 5 C s
250 5.646619 9 C s 134 -5.614456 5 C s
Vector 204 Occ=0.000000D+00 E= 1.695650D+00
MO Center= 2.3D+00, 4.3D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.301086 8 C s 221 -16.833193 8 C s
196 -16.126331 7 C s 192 14.233472 7 C s
250 13.782533 9 C s 138 12.906611 5 C s
283 -12.000551 10 C s 279 -8.609612 10 C s
226 -8.212156 8 C px 51 -8.145364 2 C s
Vector 205 Occ=0.000000D+00 E= 1.705450D+00
MO Center= 1.2D+00, 1.0D+00, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.335339 9 C s 163 -18.780262 6 C s
51 -16.822939 2 C s 196 -15.624567 7 C s
192 13.618473 7 C s 139 -13.285377 5 C px
140 11.502788 5 C py 167 8.961084 6 C s
283 8.625408 10 C s 256 8.459375 9 C py
Vector 206 Occ=0.000000D+00 E= 1.708877D+00
MO Center= 6.7D-01, -6.2D-01, 5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.113963 10 C s 51 16.371967 2 C s
196 -15.934127 7 C s 250 -13.691962 9 C s
134 -11.860299 5 C s 163 11.430356 6 C s
221 7.869288 8 C s 192 -6.284867 7 C s
140 6.047574 5 C py 168 5.911432 6 C px
Vector 207 Occ=0.000000D+00 E= 1.745022D+00
MO Center= -5.8D-02, 9.6D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.503305 7 C s 134 -7.537695 5 C s
138 -7.421848 5 C s 76 7.185915 3 C s
47 -6.610343 2 C s 163 6.501752 6 C s
80 -4.691934 3 C s 225 -4.698708 8 C s
139 -4.630767 5 C px 72 -4.231267 3 C s
Vector 208 Occ=0.000000D+00 E= 1.777280D+00
MO Center= 8.3D-01, 5.4D-01, 3.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.550253 3 C s 80 4.032359 3 C s
134 -3.911900 5 C s 47 3.223562 2 C s
225 3.128714 8 C s 254 -3.143278 9 C s
135 2.999935 5 C px 138 2.699139 5 C s
152 2.270910 5 C dyz 239 -2.192857 8 C dyz
Vector 209 Occ=0.000000D+00 E= 1.812613D+00
MO Center= -8.3D-01, 2.9D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.428519 2 C s 51 -9.880425 2 C s
168 -7.355233 6 C px 135 6.085669 5 C px
77 5.852491 3 C px 80 5.783510 3 C s
134 -5.135676 5 C s 255 4.768864 9 C px
225 4.691586 8 C s 140 -4.646601 5 C py
Vector 210 Occ=0.000000D+00 E= 1.855272D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.265813 6 C px 227 -8.523149 8 C py
167 7.908949 6 C s 197 7.396642 7 C px
134 -6.569392 5 C s 255 -6.038000 9 C px
51 5.567815 2 C s 165 -5.368945 6 C py
136 -5.110318 5 C py 140 5.097461 5 C py
Vector 211 Occ=0.000000D+00 E= 1.872020D+00
MO Center= 1.4D+00, 3.6D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.373552 5 C s 250 7.445979 9 C s
279 -6.920745 10 C s 163 -6.447151 6 C s
281 -4.941352 10 C py 76 -4.077035 3 C s
330 3.510218 14 H s 6 3.229950 1 Cl s
221 -3.214442 8 C s 235 -2.885136 8 C dxx
Vector 212 Occ=0.000000D+00 E= 1.896180D+00
MO Center= 1.5D-01, -3.3D-01, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.448154 1 Cl s 227 6.046578 8 C py
283 4.889224 10 C s 255 4.755928 9 C px
197 -4.566531 7 C px 47 -3.862914 2 C s
284 3.648158 10 C px 168 -3.532805 6 C px
167 -3.380363 6 C s 169 -3.302328 6 C py
Vector 213 Occ=0.000000D+00 E= 1.917085D+00
MO Center= -8.3D-01, -1.2D-01, -4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.062731 1 Cl s 225 -4.767344 8 C s
22 -3.623181 1 Cl s 47 -3.564753 2 C s
37 -3.258190 1 Cl dzz 32 -3.111748 1 Cl dxx
35 -3.106435 1 Cl dyy 139 -3.026043 5 C px
135 -2.833840 5 C px 76 -2.555806 3 C s
Vector 214 Occ=0.000000D+00 E= 1.948694D+00
MO Center= 4.9D-01, 6.8D-01, 1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.206753 6 C s 227 -3.990505 8 C py
197 3.840248 7 C px 283 -3.347343 10 C s
340 3.277476 15 H s 284 -3.239736 10 C px
255 -3.140936 9 C px 169 3.106044 6 C py
320 -2.991606 13 H s 51 -2.955376 2 C s
Vector 215 Occ=0.000000D+00 E= 1.971125D+00
MO Center= -6.0D-01, -6.5D-03, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.456273 10 C s 6 7.328262 1 Cl s
250 -4.713318 9 C s 136 4.354555 5 C py
281 3.136593 10 C py 135 -2.781748 5 C px
47 -2.475176 2 C s 254 2.348521 9 C s
35 -2.263046 1 Cl dyy 32 -2.196086 1 Cl dxx
Vector 216 Occ=0.000000D+00 E= 2.054299D+00
MO Center= -9.3D-01, 6.9D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 -6.872318 2 C s 6 6.265698 1 Cl s
43 4.525562 2 C s 90 -3.827862 3 C dxx
105 3.641654 4 O s 72 -2.823400 3 C s
64 2.719614 2 C dyy 22 -2.673570 1 Cl s
66 2.644044 2 C dzz 148 2.638851 5 C dxx
Vector 217 Occ=0.000000D+00 E= 2.129740D+00
MO Center= 2.1D+00, -2.9D-01, -4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.857600 8 C s 135 4.430323 5 C px
251 -4.163268 9 C px 223 -4.047082 8 C py
279 -3.669205 10 C s 280 -3.637340 10 C px
294 3.640000 10 C dxy 47 3.155173 2 C s
136 3.043858 5 C py 252 -2.854300 9 C py
Vector 218 Occ=0.000000D+00 E= 2.155252D+00
MO Center= 2.1D+00, 1.6D-01, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.575875 9 C s 279 -4.092143 10 C s
236 3.865743 8 C dxy 265 3.755314 9 C dxy
223 3.533453 8 C py 51 3.085251 2 C s
294 2.947499 10 C dxy 254 2.609853 9 C s
136 -2.503101 5 C py 178 2.448291 6 C dxy
Vector 219 Occ=0.000000D+00 E= 2.189263D+00
MO Center= 8.7D-01, 1.2D+00, -9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.949705 7 C s 207 -3.567414 7 C dxy
134 -3.207032 5 C s 51 3.143103 2 C s
225 -3.139129 8 C s 238 -2.990548 8 C dyy
135 2.951836 5 C px 164 -2.758393 6 C px
178 -2.547324 6 C dxy 206 2.408940 7 C dxx
Vector 220 Occ=0.000000D+00 E= 2.205663D+00
MO Center= 5.7D-01, 7.8D-01, 1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.018788 8 C dyy 265 -4.744748 9 C dxy
279 4.183859 10 C s 136 3.923718 5 C py
294 -3.783468 10 C dxy 207 3.481181 7 C dxy
178 3.376909 6 C dxy 264 -3.191200 9 C dxx
47 -3.028967 2 C s 130 -2.985740 5 C s
Vector 221 Occ=0.000000D+00 E= 2.243984D+00
MO Center= 3.7D-01, 7.3D-01, 4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.636947 10 C s 76 5.604526 3 C s
151 4.984358 5 C dyy 134 -4.829215 5 C s
177 -4.693879 6 C dxx 130 4.264879 5 C s
149 -4.009516 5 C dxy 296 -3.820433 10 C dyy
196 -3.517916 7 C s 188 3.486979 7 C s
Vector 222 Occ=0.000000D+00 E= 2.291991D+00
MO Center= -1.8D-01, 4.3D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.461851 5 C dxy 350 4.446087 16 H s
91 4.148006 3 C dxy 246 4.039429 9 C s
293 -3.881503 10 C dxx 296 -3.648311 10 C dyy
76 3.555778 3 C s 196 3.434765 7 C s
267 3.422689 9 C dyy 148 3.328182 5 C dxx
Vector 223 Occ=0.000000D+00 E= 2.401113D+00
MO Center= 1.3D-01, -1.4D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.598705 10 C dxy 350 -6.614097 16 H s
148 -4.819360 5 C dxx 178 -4.798346 6 C dxy
296 4.812735 10 C dyy 254 -4.540979 9 C s
284 4.337481 10 C px 265 4.240108 9 C dxy
225 -3.981771 8 C s 151 3.918197 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.424152D+00
MO Center= -1.8D+00, -1.4D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.830946 2 C s 250 -2.533389 9 C s
148 -2.209257 5 C dxx 320 -2.081444 13 H s
178 -1.999565 6 C dxy 196 -1.861399 7 C s
77 1.815375 3 C px 235 -1.750527 8 C dxx
350 -1.732692 16 H s 330 1.689534 14 H s
Vector 225 Occ=0.000000D+00 E= 2.456247D+00
MO Center= -2.0D+00, -1.5D+00, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.763792 7 C s 294 2.671887 10 C dxy
47 2.510177 2 C s 140 -2.284927 5 C py
225 -2.269852 8 C s 284 2.077055 10 C px
255 2.053808 9 C px 178 -1.914006 6 C dxy
350 -1.849834 16 H s 265 1.782237 9 C dxy
Vector 226 Occ=0.000000D+00 E= 2.476041D+00
MO Center= 1.4D+00, 3.2D-01, -2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.659072 15 H s 265 9.898346 9 C dxy
350 -8.168029 16 H s 267 -7.989155 9 C dyy
294 7.921739 10 C dxy 250 7.343393 9 C s
235 6.692898 8 C dxx 330 -6.723650 14 H s
246 -6.365312 9 C s 296 6.393625 10 C dyy
Vector 227 Occ=0.000000D+00 E= 2.515933D+00
MO Center= -2.2D+00, -1.6D+00, -1.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.535813 3 C s 51 5.444978 2 C s
134 3.819549 5 C s 225 -3.320051 8 C s
81 2.455534 3 C px 47 2.212214 2 C s
168 2.189644 6 C px 82 2.069911 3 C py
196 -1.711836 7 C s 135 -1.515369 5 C px
Vector 228 Occ=0.000000D+00 E= 2.553778D+00
MO Center= -2.2D+00, -1.7D+00, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.706724 3 C s 284 6.404557 10 C px
254 -4.647090 9 C s 283 4.458170 10 C s
168 -4.368096 6 C px 225 -4.133113 8 C s
255 4.072598 9 C px 196 3.953718 7 C s
279 3.775989 10 C s 227 3.593973 8 C py
Vector 229 Occ=0.000000D+00 E= 2.564454D+00
MO Center= -2.1D+00, -1.6D+00, -1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.753689 2 C s 50 -1.721572 2 C pz
151 1.511731 5 C dyy 250 -1.370250 9 C s
265 1.345459 9 C dxy 16 -1.271372 1 Cl px
105 1.272800 4 O s 294 1.231052 10 C dxy
130 1.203365 5 C s 17 -1.166684 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.630583D+00
MO Center= -1.5D+00, -2.3D-01, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.388039 2 C s 149 -3.988270 5 C dxy
250 -3.688275 9 C s 81 3.228728 3 C px
91 -3.234381 3 C dxy 279 3.105509 10 C s
82 2.980198 3 C py 296 -2.824523 10 C dyy
196 -2.635482 7 C s 350 2.620768 16 H s
Vector 231 Occ=0.000000D+00 E= 2.646043D+00
MO Center= -2.1D+00, -1.4D+00, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.761775 3 C s 51 -4.686324 2 C s
284 3.941620 10 C px 254 -3.758792 9 C s
105 3.626754 4 O s 255 3.589034 9 C px
285 -3.070460 10 C py 283 2.847369 10 C s
227 2.741400 8 C py 78 -2.469794 3 C py
Vector 232 Occ=0.000000D+00 E= 2.672149D+00
MO Center= -1.6D+00, -6.0D-01, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.949702 10 C s 196 4.024844 7 C s
149 -3.594224 5 C dxy 91 -3.268665 3 C dxy
138 -3.265049 5 C s 296 -3.208816 10 C dyy
350 3.201828 16 H s 250 -3.173447 9 C s
275 -3.127459 10 C s 136 3.096477 5 C py
Vector 233 Occ=0.000000D+00 E= 2.730864D+00
MO Center= -1.6D+00, 8.7D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.718801 4 O s 78 -5.711572 3 C py
134 -4.544136 5 C s 107 -4.460627 4 O py
47 -4.335348 2 C s 51 -3.735308 2 C s
109 3.710854 4 O s 91 3.624808 3 C dxy
77 3.505596 3 C px 72 -3.176659 3 C s
Vector 234 Occ=0.000000D+00 E= 2.799959D+00
MO Center= -1.0D+00, -8.5D-01, 9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.997938 1 Cl s 51 -3.000567 2 C s
105 -2.924109 4 O s 134 2.480116 5 C s
225 2.099059 8 C s 196 -2.030689 7 C s
279 -1.742716 10 C s 78 1.463575 3 C py
22 1.368240 1 Cl s 5 -1.306980 1 Cl s
Vector 235 Occ=0.000000D+00 E= 2.816174D+00
MO Center= 8.8D-01, -7.6D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.115083 1 Cl s 51 -2.853768 2 C s
80 2.796848 3 C s 254 -2.314684 9 C s
138 2.185318 5 C s 139 2.173807 5 C px
47 -2.054364 2 C s 196 -1.667947 7 C s
285 -1.514890 10 C py 302 1.393702 11 H s
Vector 236 Occ=0.000000D+00 E= 2.919329D+00
MO Center= -1.9D-01, -2.2D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.480896 3 C s 47 2.994471 2 C s
300 -2.736226 11 H s 76 -2.452150 3 C s
256 2.415052 9 C py 283 2.313785 10 C s
225 -2.264193 8 C s 285 -2.259932 10 C py
284 2.207491 10 C px 196 -2.062707 7 C s
Vector 237 Occ=0.000000D+00 E= 2.965253D+00
MO Center= 2.2D+00, 3.7D-01, -4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.228334 8 C pz 279 1.217016 10 C s
80 1.136991 3 C s 196 -1.112243 7 C s
76 -1.004321 3 C s 135 -0.954004 5 C px
285 -0.958067 10 C py 216 -0.925137 8 C pz
352 -0.901298 16 H s 302 0.822240 11 H s
Vector 238 Occ=0.000000D+00 E= 2.972733D+00
MO Center= 1.5D+00, 5.2D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.639813 2 C s 139 1.803902 5 C px
82 1.694192 3 C py 310 1.684527 12 H s
283 -1.228167 10 C s 81 1.202482 3 C px
83 -1.182504 3 C pz 168 1.135457 6 C px
80 -1.017605 3 C s 43 -0.975707 2 C s
Vector 239 Occ=0.000000D+00 E= 2.983882D+00
MO Center= 2.2D-01, -3.8D-01, 3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.554487 9 C s 310 3.501280 12 H s
340 3.386387 15 H s 80 -3.173666 3 C s
77 -2.605841 3 C px 134 2.459838 5 C s
135 -2.368458 5 C px 51 2.346754 2 C s
284 -2.105045 10 C px 48 2.084158 2 C px
Vector 240 Occ=0.000000D+00 E= 3.009185D+00
MO Center= 1.8D+00, -4.6D-02, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.246100 2 C s 254 -4.073183 9 C s
340 -3.336874 15 H s 330 -2.728092 14 H s
139 2.690434 5 C px 310 2.485539 12 H s
196 2.148437 7 C s 252 -2.129151 9 C py
167 -1.995364 6 C s 134 -1.895668 5 C s
Vector 241 Occ=0.000000D+00 E= 3.034098D+00
MO Center= 5.9D-01, 1.9D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.388944 2 C s 310 -2.699697 12 H s
81 1.754889 3 C px 163 1.676710 6 C s
43 1.529000 2 C s 168 1.401928 6 C px
135 -1.277966 5 C px 300 -1.237499 11 H s
139 1.177721 5 C px 54 -1.128429 2 C pz
Vector 242 Occ=0.000000D+00 E= 3.061111D+00
MO Center= 2.0D-01, -1.7D-01, 4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.109823 2 C s 300 -3.806164 11 H s
76 -3.012674 3 C s 78 2.445648 3 C py
163 2.148534 6 C s 350 2.018632 16 H s
135 -1.989162 5 C px 48 1.742266 2 C px
279 1.477716 10 C s 281 1.453393 10 C py
Vector 243 Occ=0.000000D+00 E= 3.091939D+00
MO Center= -7.4D-02, 4.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.972645 2 C s 47 -2.084657 2 C s
196 -1.939962 7 C s 279 1.920674 10 C s
76 1.671610 3 C s 310 1.536545 12 H s
78 -1.519651 3 C py 250 -1.365985 9 C s
254 1.353649 9 C s 134 -1.329668 5 C s
Vector 244 Occ=0.000000D+00 E= 3.139434D+00
MO Center= 6.3D-01, 1.2D+00, 2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.986380 13 H s 163 4.479183 6 C s
350 -3.833131 16 H s 159 -3.363550 6 C s
165 -3.096436 6 C py 196 2.973876 7 C s
250 2.873362 9 C s 281 -2.710970 10 C py
164 2.553201 6 C px 279 -2.525571 10 C s
Vector 245 Occ=0.000000D+00 E= 3.151577D+00
MO Center= 1.3D+00, 3.4D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.699610 5 C s 225 3.584372 8 C s
330 3.402616 14 H s 76 -3.335249 3 C s
283 -3.339530 10 C s 222 -2.849213 8 C px
51 2.656328 2 C s 47 2.629986 2 C s
281 -2.442759 10 C py 227 -2.140411 8 C py
Vector 246 Occ=0.000000D+00 E= 3.198175D+00
MO Center= 1.2D+00, 1.9D-02, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.783827 6 C s 135 3.701859 5 C px
221 3.586367 8 C s 47 3.547225 2 C s
196 3.536272 7 C s 254 -3.538366 9 C s
51 3.382171 2 C s 168 -3.326127 6 C px
279 -3.137256 10 C s 139 3.072501 5 C px
Vector 247 Occ=0.000000D+00 E= 3.226786D+00
MO Center= 4.5D-01, 3.0D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.417753 3 C s 284 -2.805345 10 C px
167 2.387236 6 C s 225 2.298003 8 C s
283 -1.902554 10 C s 81 -1.886108 3 C px
227 -1.832000 8 C py 255 -1.819252 9 C px
149 1.763519 5 C dxy 80 -1.659316 3 C s
Vector 248 Occ=0.000000D+00 E= 3.247347D+00
MO Center= 1.4D+00, 2.4D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.178802 2 C s 47 1.947218 2 C s
221 1.863452 8 C s 300 -1.664576 11 H s
196 -1.313662 7 C s 284 -1.223529 10 C px
222 -1.138788 8 C px 330 1.129585 14 H s
80 -1.043453 3 C s 168 1.022634 6 C px
Vector 249 Occ=0.000000D+00 E= 3.272717D+00
MO Center= 7.0D-01, 5.9D-01, 6.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.500367 6 C s 168 3.127735 6 C px
254 2.889903 9 C s 196 -2.802376 7 C s
105 -2.761735 4 O s 284 -2.653838 10 C px
140 2.292818 5 C py 350 -2.062739 16 H s
255 -2.034960 9 C px 109 1.826514 4 O s
Vector 250 Occ=0.000000D+00 E= 3.278163D+00
MO Center= 1.4D+00, 6.3D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.809376 6 C px 196 -2.588587 7 C s
51 1.983888 2 C s 254 1.927608 9 C s
167 1.796784 6 C s 140 1.690265 5 C py
284 -1.540300 10 C px 197 1.495605 7 C px
255 -1.376581 9 C px 227 -1.296913 8 C py
Vector 251 Occ=0.000000D+00 E= 3.303294D+00
MO Center= 7.1D-02, 7.9D-01, 1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.480091 4 O s 80 2.827696 3 C s
167 -2.733342 6 C s 254 -2.740745 9 C s
140 -2.266556 5 C py 109 -2.223569 4 O s
168 -2.110489 6 C px 225 2.091341 8 C s
221 1.965413 8 C s 279 1.930094 10 C s
Vector 252 Occ=0.000000D+00 E= 3.334247D+00
MO Center= 1.2D-01, 1.6D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.601396 4 O s 47 3.498266 2 C s
51 2.673431 2 C s 80 -2.615469 3 C s
225 2.511568 8 C s 48 2.180103 2 C px
310 1.979186 12 H s 78 1.783575 3 C py
250 -1.698754 9 C s 300 -1.597532 11 H s
Vector 253 Occ=0.000000D+00 E= 3.337879D+00
MO Center= -3.0D-01, 8.6D-02, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.113800 4 O s 80 5.186649 3 C s
254 -2.999519 9 C s 134 -2.983406 5 C s
284 2.604745 10 C px 310 2.461822 12 H s
139 2.370776 5 C px 250 2.177257 9 C s
255 2.165130 9 C px 136 1.949870 5 C py
Vector 254 Occ=0.000000D+00 E= 3.364343D+00
MO Center= 1.2D+00, 8.9D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.012528 4 O s 51 4.549445 2 C s
279 -4.032672 10 C s 134 3.916264 5 C s
80 3.302888 3 C s 221 -3.045595 8 C s
250 2.531667 9 C s 163 -2.478908 6 C s
252 2.457275 9 C py 281 -2.440129 10 C py
Vector 255 Occ=0.000000D+00 E= 3.384722D+00
MO Center= 1.5D+00, 2.7D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.772009 5 C s 221 -6.692165 8 C s
250 6.690492 9 C s 279 -6.633175 10 C s
163 -4.643737 6 C s 225 4.575841 8 C s
281 -4.268228 10 C py 252 3.795809 9 C py
47 3.228392 2 C s 283 -3.195406 10 C s
Vector 256 Occ=0.000000D+00 E= 3.425908D+00
MO Center= 8.3D-01, 6.3D-01, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.141427 9 C s 105 -2.924081 4 O s
320 2.552214 13 H s 164 2.397534 6 C px
300 -2.379094 11 H s 280 -2.170386 10 C px
169 -1.847074 6 C py 251 -1.829268 9 C px
78 1.813816 3 C py 222 1.726667 8 C px
Vector 257 Occ=0.000000D+00 E= 3.438642D+00
MO Center= -5.8D-02, -1.7D-01, 4.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.454883 5 C s 300 -3.041761 11 H s
47 -2.827752 2 C s 225 2.612839 8 C s
43 2.392212 2 C s 283 -2.191227 10 C s
281 -2.068786 10 C py 62 -1.884976 2 C dxy
46 1.740516 2 C pz 310 -1.731300 12 H s
Vector 258 Occ=0.000000D+00 E= 3.461222D+00
MO Center= 1.6D+00, 2.2D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.480298 9 C s 76 -2.379852 3 C s
80 -2.351139 3 C s 134 2.078741 5 C s
283 -1.676475 10 C s 139 -1.608378 5 C px
285 1.562009 10 C py 284 -1.450486 10 C px
246 -1.387040 9 C s 256 -1.364316 9 C py
Vector 259 Occ=0.000000D+00 E= 3.467797D+00
MO Center= 1.8D+00, 3.5D-01, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.254619 9 C s 196 1.807257 7 C s
246 -1.463020 9 C s 136 1.451789 5 C py
139 -1.452274 5 C px 225 -1.356345 8 C s
138 -1.330514 5 C s 135 -1.255504 5 C px
350 -1.205338 16 H s 280 -1.167578 10 C px
Vector 260 Occ=0.000000D+00 E= 3.479802D+00
MO Center= 1.0D+00, 1.9D-01, -3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.331804 5 C px 139 1.945580 5 C px
196 -1.911967 7 C s 255 1.884327 9 C px
80 1.693701 3 C s 167 -1.684835 6 C s
226 -1.658519 8 C px 281 -1.608731 10 C py
264 1.486525 9 C dxx 225 1.471872 8 C s
Vector 261 Occ=0.000000D+00 E= 3.493091D+00
MO Center= 1.2D+00, 3.7D-01, -6.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.152211 2 C s 221 2.739869 8 C s
134 -2.545073 5 C s 225 -1.900845 8 C s
76 -1.883729 3 C s 47 1.736205 2 C s
105 -1.470993 4 O s 340 -1.464257 15 H s
78 1.416197 3 C py 22 -1.250521 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499999D+00
MO Center= -2.8D-01, -3.6D-01, 4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -3.953125 5 C s 51 3.604438 2 C s
76 -2.903938 3 C s 105 2.886606 4 O s
135 -2.788142 5 C px 225 -2.391524 8 C s
281 2.398235 10 C py 250 -2.309059 9 C s
279 2.161461 10 C s 49 2.010794 2 C py
Vector 263 Occ=0.000000D+00 E= 3.504034D+00
MO Center= 1.2D+00, 1.6D-01, -7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.161032 9 C s 47 2.383218 2 C s
221 -1.919368 8 C s 80 -1.886058 3 C s
246 -1.617942 9 C s 279 -1.567494 10 C s
251 -1.371022 9 C px 163 -1.339507 6 C s
222 1.273976 8 C px 330 -1.265802 14 H s
Vector 264 Occ=0.000000D+00 E= 3.541893D+00
MO Center= 6.2D-01, 3.9D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 2.864876 3 C s 80 -2.760544 3 C s
105 -1.949896 4 O s 225 1.841882 8 C s
163 -1.795904 6 C s 250 1.776803 9 C s
284 -1.692726 10 C px 254 1.644637 9 C s
136 1.498228 5 C py 280 -1.183098 10 C px
Vector 265 Occ=0.000000D+00 E= 3.557447D+00
MO Center= 1.1D+00, 4.5D-01, -4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.947346 6 C s 250 -4.401965 9 C s
279 3.645333 10 C s 225 -2.990057 8 C s
138 -2.712825 5 C s 281 2.381318 10 C py
135 -2.271737 5 C px 192 -2.219845 7 C s
284 2.141200 10 C px 196 1.992585 7 C s
Vector 266 Occ=0.000000D+00 E= 3.561696D+00
MO Center= 7.2D-01, 2.9D-01, 6.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.145206 5 C s 78 2.104550 3 C py
279 -1.957648 10 C s 281 -1.871055 10 C py
76 -1.779621 3 C s 80 1.731400 3 C s
136 -1.619738 5 C py 47 1.553096 2 C s
254 -1.483976 9 C s 285 -1.440795 10 C py
Vector 267 Occ=0.000000D+00 E= 3.587502D+00
MO Center= 1.2D-01, 4.5D-02, 3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.529126 2 C s 134 2.510747 5 C s
78 2.022072 3 C py 275 -1.720212 10 C s
136 -1.519858 5 C py 350 1.520751 16 H s
192 -1.450151 7 C s 296 -1.398475 10 C dyy
62 1.280708 2 C dxy 300 1.189474 11 H s
Vector 268 Occ=0.000000D+00 E= 3.599356D+00
MO Center= 1.1D+00, 1.3D-01, -4.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.081499 5 C s 221 -3.687681 8 C s
225 -3.435375 8 C s 279 3.204924 10 C s
192 -2.760386 7 C s 256 2.556322 9 C py
252 2.356848 9 C py 149 -2.122211 5 C dxy
285 -2.122701 10 C py 164 1.933978 6 C px
Vector 269 Occ=0.000000D+00 E= 3.618829D+00
MO Center= 8.6D-01, 2.2D-01, -3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.997139 10 C s 134 -5.248893 5 C s
250 -4.903658 9 C s 275 -3.115507 10 C s
281 2.970004 10 C py 221 2.760355 8 C s
252 -2.258315 9 C py 136 2.187840 5 C py
340 -2.035284 15 H s 246 2.012843 9 C s
Vector 270 Occ=0.000000D+00 E= 3.650506D+00
MO Center= 9.8D-01, 4.6D-01, -4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.358385 3 C s 221 5.563458 8 C s
192 -4.189427 7 C s 168 -4.117700 6 C px
254 -3.846035 9 C s 135 3.647443 5 C px
340 -3.518758 15 H s 136 3.349522 5 C py
163 -3.226373 6 C s 252 -3.170883 9 C py
Vector 271 Occ=0.000000D+00 E= 3.658373D+00
MO Center= -4.5D-02, 4.9D-01, 3.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.150180 8 C s 250 -1.882799 9 C s
279 1.758316 10 C s 139 1.703696 5 C px
51 1.681420 2 C s 167 -1.647955 6 C s
134 -1.628707 5 C s 254 -1.415030 9 C s
192 -1.401324 7 C s 284 1.376836 10 C px
Vector 272 Occ=0.000000D+00 E= 3.661438D+00
MO Center= 7.9D-01, 1.5D-01, 6.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.585494 10 C s 250 -3.893091 9 C s
134 -3.595268 5 C s 105 3.565378 4 O s
136 3.255419 5 C py 221 2.997302 8 C s
78 -2.720827 3 C py 192 -2.534999 7 C s
47 -2.096877 2 C s 254 -1.986243 9 C s
Vector 273 Occ=0.000000D+00 E= 3.672486D+00
MO Center= -2.5D-01, -2.5D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -6.485233 9 C s 47 5.928570 2 C s
279 4.969854 10 C s 51 -4.573304 2 C s
221 4.164890 8 C s 192 -3.956570 7 C s
80 3.492480 3 C s 134 -3.096507 5 C s
196 2.890234 7 C s 254 -2.901072 9 C s
Vector 274 Occ=0.000000D+00 E= 3.680623D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.278772 9 C s 134 6.040300 5 C s
80 -5.662252 3 C s 139 -4.660360 5 C px
225 -3.658589 8 C s 192 3.612479 7 C s
138 -3.579829 5 C s 279 -3.226943 10 C s
163 -3.118783 6 C s 283 2.779338 10 C s
Vector 275 Occ=0.000000D+00 E= 3.693256D+00
MO Center= 5.4D-01, 2.6D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.068964 3 C s 250 4.799385 9 C s
135 3.820206 5 C px 221 -3.174734 8 C s
279 -3.085823 10 C s 280 -2.704183 10 C px
163 -2.577547 6 C s 51 -2.202158 2 C s
254 -1.852662 9 C s 77 1.768200 3 C px
Vector 276 Occ=0.000000D+00 E= 3.730363D+00
MO Center= 1.0D+00, -6.1D-02, 2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.700965 10 C s 136 3.209999 5 C py
134 -2.072213 5 C s 163 -2.048654 6 C s
105 1.780670 4 O s 149 -1.766321 5 C dxy
78 -1.713047 3 C py 310 -1.707830 12 H s
168 1.583695 6 C px 196 -1.584353 7 C s
Vector 277 Occ=0.000000D+00 E= 3.737651D+00
MO Center= 1.6D+00, 2.2D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.879251 10 C s 136 5.015466 5 C py
47 -4.145899 2 C s 78 -3.671640 3 C py
134 -3.535913 5 C s 105 2.525323 4 O s
192 -2.400081 7 C s 80 -2.370908 3 C s
281 2.234128 10 C py 138 -2.114688 5 C s
Vector 278 Occ=0.000000D+00 E= 3.748263D+00
MO Center= 1.1D+00, 2.4D-01, -5.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -2.183632 10 C s 254 -2.084749 9 C s
80 1.985138 3 C s 139 1.489575 5 C px
192 1.430185 7 C s 136 -1.383228 5 C py
51 -1.292310 2 C s 138 1.243870 5 C s
77 1.208245 3 C px 340 -1.205749 15 H s
Vector 279 Occ=0.000000D+00 E= 3.768561D+00
MO Center= 2.0D-01, 1.6D-01, 3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.599958 10 C s 250 -4.798152 9 C s
192 -3.953665 7 C s 51 3.877461 2 C s
136 3.780275 5 C py 135 -3.494306 5 C px
138 -3.364085 5 C s 196 3.272954 7 C s
281 2.987826 10 C py 164 2.758905 6 C px
Vector 280 Occ=0.000000D+00 E= 3.775502D+00
MO Center= 1.3D+00, 6.9D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.796991 6 C s 192 -3.641060 7 C s
221 2.179592 8 C s 51 2.077076 2 C s
250 -1.935554 9 C s 134 -1.671268 5 C s
136 -1.596329 5 C py 196 1.187007 7 C s
94 -1.116427 3 C dyz 138 -1.057948 5 C s
Vector 281 Occ=0.000000D+00 E= 3.806357D+00
MO Center= 1.2D+00, 9.2D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -2.852072 9 C s 192 2.783742 7 C s
196 2.744764 7 C s 135 -2.438788 5 C px
77 -2.391617 3 C px 279 2.261248 10 C s
340 -1.865573 15 H s 267 1.830961 9 C dyy
281 1.666483 10 C py 76 -1.628804 3 C s
Vector 282 Occ=0.000000D+00 E= 3.818619D+00
MO Center= 1.6D+00, 9.6D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.806947 7 C s 221 -5.075912 8 C s
250 4.216561 9 C s 279 -3.948033 10 C s
227 -3.635720 8 C py 254 -2.993430 9 C s
255 -3.000386 9 C px 222 2.917105 8 C px
196 2.648647 7 C s 76 -2.523930 3 C s
Vector 283 Occ=0.000000D+00 E= 3.827440D+00
MO Center= 1.1D+00, 6.2D-01, -1.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.363047 6 C s 192 -6.347064 7 C s
250 -5.384708 9 C s 134 -5.218823 5 C s
136 -4.573442 5 C py 221 4.133563 8 C s
135 -3.417037 5 C px 165 -3.359587 6 C py
279 2.890900 10 C s 280 2.888454 10 C px
Vector 284 Occ=0.000000D+00 E= 3.849426D+00
MO Center= 1.3D+00, 4.5D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.838267 5 C s 192 6.503134 7 C s
221 -5.229181 8 C s 163 -5.153323 6 C s
227 3.715599 8 C py 279 -3.412432 10 C s
194 -2.982504 7 C py 223 -2.971131 8 C py
281 -2.921042 10 C py 168 -2.713723 6 C px
Vector 285 Occ=0.000000D+00 E= 3.867092D+00
MO Center= 1.2D+00, 6.8D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.466851 7 C s 163 -8.067465 6 C s
279 -7.603061 10 C s 221 -7.400854 8 C s
134 6.849715 5 C s 250 5.960304 9 C s
135 4.995176 5 C px 281 -3.651129 10 C py
194 -3.245090 7 C py 165 2.941879 6 C py
Vector 286 Occ=0.000000D+00 E= 3.875391D+00
MO Center= 5.3D-01, 4.9D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.213571 7 C s 279 -9.999457 10 C s
250 7.922667 9 C s 51 7.488753 2 C s
163 -7.029707 6 C s 221 -7.045985 8 C s
134 6.282406 5 C s 225 -5.454754 8 C s
135 4.963413 5 C px 281 -3.752114 10 C py
Vector 287 Occ=0.000000D+00 E= 3.916621D+00
MO Center= 1.1D+00, 4.4D-01, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.947101 8 C s 76 4.511670 3 C s
135 4.366267 5 C px 254 -4.330905 9 C s
192 4.217768 7 C s 250 3.957333 9 C s
163 -3.510179 6 C s 279 -3.412890 10 C s
275 3.094445 10 C s 77 2.822930 3 C px
Vector 288 Occ=0.000000D+00 E= 3.925867D+00
MO Center= 1.3D+00, 4.4D-01, -1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 3.324757 8 C s 163 3.013401 6 C s
135 -2.971773 5 C px 192 -2.922052 7 C s
279 2.704670 10 C s 254 2.486854 9 C s
76 -2.442823 3 C s 250 -2.387307 9 C s
51 -2.326930 2 C s 196 -2.266068 7 C s
Vector 289 Occ=0.000000D+00 E= 3.953519D+00
MO Center= 9.3D-01, 5.3D-01, -3.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.478542 7 C s 163 -4.610028 6 C s
192 3.621269 7 C s 254 -3.530278 9 C s
76 3.015935 3 C s 47 -2.546333 2 C s
236 -2.207697 8 C dxy 135 2.146745 5 C px
168 -2.114590 6 C px 340 2.070256 15 H s
Vector 290 Occ=0.000000D+00 E= 4.000878D+00
MO Center= 6.5D-01, 3.5D-01, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.556140 10 C dyy 350 -4.082741 16 H s
135 -3.891316 5 C px 225 -3.289431 8 C s
149 3.166802 5 C dxy 51 -2.813626 2 C s
340 2.768511 15 H s 91 2.648902 3 C dxy
265 2.618836 9 C dxy 267 -2.402092 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019883D+00
MO Center= 1.1D-01, 3.3D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.109211 8 C s 196 4.262934 7 C s
168 -4.110128 6 C px 265 3.980437 9 C dxy
279 -3.844419 10 C s 294 3.799414 10 C dxy
135 3.704018 5 C px 350 -3.651122 16 H s
340 3.299786 15 H s 134 3.061103 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056920D+00
MO Center= -5.5D-01, -9.3D-01, 9.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -2.673014 9 C s 77 2.488001 3 C px
105 2.380730 4 O s 80 2.324525 3 C s
139 2.122326 5 C px 135 2.107766 5 C px
167 -2.048497 6 C s 284 1.759860 10 C px
255 1.635598 9 C px 140 -1.608695 5 C py
Vector 293 Occ=0.000000D+00 E= 4.102943D+00
MO Center= 2.0D+00, -4.2D-01, -2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.932353 3 C s 294 -2.886865 10 C dxy
192 2.361739 7 C s 265 -2.062527 9 C dxy
284 2.024063 10 C px 51 -1.962498 2 C s
151 -1.713545 5 C dyy 254 -1.710812 9 C s
138 1.702265 5 C s 350 1.703533 16 H s
Vector 294 Occ=0.000000D+00 E= 4.115972D+00
MO Center= 1.2D+00, -1.1D-01, 9.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.505272 9 C dxy 294 3.504834 10 C dxy
254 -2.915431 9 C s 192 -2.891941 7 C s
196 2.693563 7 C s 350 -2.085397 16 H s
238 -2.029476 8 C dyy 178 -1.903039 6 C dxy
151 1.764720 5 C dyy 167 -1.747845 6 C s
Vector 295 Occ=0.000000D+00 E= 4.125532D+00
MO Center= 1.2D+00, 4.1D-01, -8.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.423072 8 C py 168 4.377543 6 C px
283 -3.765173 10 C s 136 -3.509188 5 C py
197 3.525343 7 C px 255 -3.481723 9 C px
284 -3.251409 10 C px 149 -3.201667 5 C dxy
167 3.108314 6 C s 281 -2.559360 10 C py
Vector 296 Occ=0.000000D+00 E= 4.148311D+00
MO Center= 3.8D-01, -4.0D-01, 3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.601002 3 C s 254 -3.600366 9 C s
76 2.730464 3 C s 51 -2.628090 2 C s
134 -2.628782 5 C s 284 1.846650 10 C px
140 -1.588267 5 C py 77 1.579675 3 C px
138 1.543891 5 C s 139 1.413031 5 C px
Vector 297 Occ=0.000000D+00 E= 4.159479D+00
MO Center= 2.5D+00, -3.7D-01, -4.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.587618 3 C s 80 1.373219 3 C s
254 -1.276042 9 C s 134 -1.163907 5 C s
51 -1.140119 2 C s 192 0.933054 7 C s
250 0.910941 9 C s 284 0.854129 10 C px
335 0.709800 14 H pz 345 -0.706191 15 H pz
Vector 298 Occ=0.000000D+00 E= 4.169638D+00
MO Center= 8.2D-01, 2.0D+00, 7.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.429656 2 C s 134 1.151816 5 C s
136 -1.034344 5 C py 80 -1.020643 3 C s
325 1.006318 13 H pz 168 0.923277 6 C px
225 -0.899216 8 C s 328 -0.886595 13 H pz
76 -0.850105 3 C s 47 0.792739 2 C s
Vector 299 Occ=0.000000D+00 E= 4.186762D+00
MO Center= -5.3D-01, -1.8D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.334346 5 C s 279 -5.269969 10 C s
51 4.746123 2 C s 76 -3.911397 3 C s
163 -2.368408 6 C s 281 -2.206517 10 C py
275 2.169691 10 C s 80 -1.952287 3 C s
130 -1.941361 5 C s 192 1.900297 7 C s
Vector 300 Occ=0.000000D+00 E= 4.218503D+00
MO Center= -1.1D+00, -6.0D-01, 1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.444112 5 C s 279 -3.403545 10 C s
76 -2.638723 3 C s 192 2.505811 7 C s
275 1.968510 10 C s 221 -1.938325 8 C s
130 -1.841162 5 C s 250 1.650430 9 C s
91 1.623184 3 C dxy 136 -1.469314 5 C py
Vector 301 Occ=0.000000D+00 E= 4.236164D+00
MO Center= 1.1D+00, 5.1D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.302634 2 C s 196 -4.041774 7 C s
149 -3.235669 5 C dxy 279 3.033956 10 C s
235 2.880396 8 C dxx 330 -2.867875 14 H s
221 -2.837211 8 C s 168 2.592663 6 C px
217 2.470286 8 C s 163 -2.300657 6 C s
Vector 302 Occ=0.000000D+00 E= 4.244073D+00
MO Center= 6.1D-01, 1.6D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.483217 8 C s 192 -4.851203 7 C s
225 -3.764078 8 C s 217 -3.539690 8 C s
250 -3.198137 9 C s 246 3.092268 9 C s
235 -3.074382 8 C dxx 267 2.987369 9 C dyy
330 2.903698 14 H s 340 -2.798498 15 H s
Vector 303 Occ=0.000000D+00 E= 4.246333D+00
MO Center= 1.4D+00, 2.9D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.988089 6 C s 250 -3.687463 9 C s
134 -3.621570 5 C s 265 -3.212465 9 C dxy
340 -2.786850 15 H s 320 2.310366 13 H s
51 2.291692 2 C s 149 2.271761 5 C dxy
159 -2.233881 6 C s 254 -2.130191 9 C s
Vector 304 Occ=0.000000D+00 E= 4.278299D+00
MO Center= 9.4D-01, 5.6D-02, 7.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.033311 10 C s 163 3.754172 6 C s
148 3.121632 5 C dxx 51 2.853354 2 C s
320 2.698360 13 H s 130 2.622408 5 C s
159 -2.528299 6 C s 180 -2.478622 6 C dyy
134 -2.405689 5 C s 47 2.274602 2 C s
Vector 305 Occ=0.000000D+00 E= 4.292534D+00
MO Center= 6.9D-01, 7.4D-02, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.554396 5 C s 279 -7.529120 10 C s
250 5.786416 9 C s 139 -2.922593 5 C px
51 -2.869448 2 C s 130 -2.736935 5 C s
76 -2.720352 3 C s 163 -2.621572 6 C s
320 2.456544 13 H s 80 -2.423941 3 C s
Vector 306 Occ=0.000000D+00 E= 4.329362D+00
MO Center= -8.3D-02, -4.5D-01, 6.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.470770 10 C s 250 -4.106401 9 C s
51 2.847669 2 C s 47 2.674747 2 C s
221 2.563824 8 C s 254 2.319454 9 C s
275 -2.300435 10 C s 296 -2.274760 10 C dyy
350 2.049473 16 H s 168 1.909187 6 C px
Vector 307 Occ=0.000000D+00 E= 4.353026D+00
MO Center= 1.5D+00, 3.0D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.077708 9 C s 279 -6.643928 10 C s
192 4.143668 7 C s 196 -3.961338 7 C s
221 -3.554249 8 C s 148 2.944753 5 C dxx
251 -2.860626 9 C px 164 -2.700556 6 C px
340 2.653257 15 H s 246 -2.584704 9 C s
Vector 308 Occ=0.000000D+00 E= 4.369752D+00
MO Center= 1.0D+00, 2.7D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.325799 8 C s 250 4.956185 9 C s
350 -4.841780 16 H s 279 -4.798476 10 C s
192 4.304471 7 C s 275 4.304463 10 C s
296 4.031741 10 C dyy 196 -3.991739 7 C s
159 3.823994 6 C s 283 -3.468503 10 C s
Vector 309 Occ=0.000000D+00 E= 4.427670D+00
MO Center= 2.9D+00, 4.5D-01, -6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.866129 8 C s 250 -5.047010 9 C s
223 -4.332631 8 C py 252 -4.135927 9 C py
225 -3.592493 8 C s 283 3.344265 10 C s
281 2.941276 10 C py 265 2.911939 9 C dxy
255 2.873981 9 C px 227 2.851236 8 C py
Vector 310 Occ=0.000000D+00 E= 4.486322D+00
MO Center= 1.5D+00, -3.5D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.792493 9 C s 196 3.423838 7 C s
246 -3.395714 9 C s 238 2.899239 8 C dyy
275 2.878892 10 C s 264 -2.814532 9 C dxx
134 -2.657633 5 C s 280 -2.650551 10 C px
254 -2.450453 9 C s 47 2.376329 2 C s
Vector 311 Occ=0.000000D+00 E= 4.522380D+00
MO Center= 1.4D+00, 5.4D-01, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.293909 5 C py 280 -5.945669 10 C px
223 -5.146582 8 C py 227 5.101999 8 C py
163 -5.070135 6 C s 164 4.427283 6 C px
165 4.316245 6 C py 251 -4.332308 9 C px
168 -4.273797 6 C px 197 -3.935978 7 C px
Vector 312 Occ=0.000000D+00 E= 4.551962D+00
MO Center= 1.5D+00, 3.3D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.705742 10 C dxy 350 -6.687416 16 H s
265 6.117013 9 C dxy 340 6.079253 15 H s
196 -5.211549 7 C s 279 4.844024 10 C s
254 4.798756 9 C s 296 4.528839 10 C dyy
192 4.206180 7 C s 250 -3.523769 9 C s
Vector 313 Occ=0.000000D+00 E= 4.632882D+00
MO Center= 1.0D+00, 3.8D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.323853 5 C s 151 -5.588300 5 C dyy
340 5.063646 15 H s 246 -4.515584 9 C s
130 -4.192185 5 C s 163 -4.172320 6 C s
275 4.109575 10 C s 267 -4.076839 9 C dyy
293 3.902238 10 C dxx 178 3.879294 6 C dxy
Vector 314 Occ=0.000000D+00 E= 4.709030D+00
MO Center= -1.9D+00, -1.5D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.634533 1 Cl s 5 6.099627 1 Cl s
51 -6.063055 2 C s 32 -4.379164 1 Cl dxx
35 -4.340540 1 Cl dyy 37 -4.323465 1 Cl dzz
4 -3.569371 1 Cl s 26 -3.031771 1 Cl dxx
29 -3.037841 1 Cl dyy 31 -3.037435 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.723373D+00
MO Center= 3.2D-01, 3.1D-01, 2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.568295 3 C s 51 5.163365 2 C s
80 -4.797863 3 C s 178 4.269673 6 C dxy
330 -4.080881 14 H s 320 3.980584 13 H s
148 3.832814 5 C dxx 163 -3.847655 6 C s
254 3.729837 9 C s 225 -3.535213 8 C s
Vector 316 Occ=0.000000D+00 E= 4.843892D+00
MO Center= 1.9D+00, -4.6D-02, -3.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.477411 5 C px 250 3.257907 9 C s
80 2.985606 3 C s 320 2.862280 13 H s
178 2.809315 6 C dxy 138 2.733301 5 C s
163 -2.433209 6 C s 254 -2.248631 9 C s
196 -1.963397 7 C s 225 1.728003 8 C s
Vector 317 Occ=0.000000D+00 E= 4.863480D+00
MO Center= -2.8D-01, -3.1D-01, 6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.191966 2 C s 279 3.097582 10 C s
294 2.556877 10 C dxy 350 -2.369788 16 H s
330 2.331306 14 H s 167 -2.225086 6 C s
192 -2.230218 7 C s 163 2.109979 6 C s
22 -1.967755 1 Cl s 81 1.834951 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989690D+00
MO Center= 1.5D+00, 7.0D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.436163 2 C s 134 -3.388849 5 C s
139 2.613085 5 C px 178 -2.608449 6 C dxy
151 2.489459 5 C dyy 254 -2.388772 9 C s
225 2.094175 8 C s 167 -1.997383 6 C s
279 2.004986 10 C s 221 1.967595 8 C s
Vector 319 Occ=0.000000D+00 E= 5.110943D+00
MO Center= 8.7D-01, 3.6D-01, -5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.881535 3 C s 138 3.895132 5 C s
139 3.740483 5 C px 225 3.345163 8 C s
196 -3.215235 7 C s 254 -2.540795 9 C s
131 -1.881823 5 C px 51 -1.825213 2 C s
285 -1.638377 10 C py 169 1.453083 6 C py
Vector 320 Occ=0.000000D+00 E= 5.208829D+00
MO Center= -1.5D+00, 2.1D-01, 9.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.317071 3 C pz 51 1.259238 2 C s
139 1.200071 5 C px 91 1.178374 3 C dxy
80 1.088625 3 C s 53 1.077883 2 C py
81 1.060878 3 C px 104 1.030970 4 O pz
196 -0.994406 7 C s 255 0.967226 9 C px
Vector 321 Occ=0.000000D+00 E= 5.225044D+00
MO Center= 7.3D-01, 1.5D+00, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.760534 8 C s 168 2.600413 6 C px
254 2.360543 9 C s 140 1.947768 5 C py
226 1.915305 8 C px 167 1.743345 6 C s
189 -1.391316 7 C px 80 -1.376029 3 C s
322 1.290711 13 H s 196 -1.222222 7 C s
Vector 322 Occ=0.000000D+00 E= 5.247252D+00
MO Center= 2.1D+00, 2.8D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.813892 5 C dxy 267 1.741795 9 C dyy
350 1.592068 16 H s 161 1.418398 6 C py
132 1.408439 5 C py 217 -1.414076 8 C s
218 1.398262 8 C px 246 1.340064 9 C s
277 1.332576 10 C py 294 -1.261880 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263488D+00
MO Center= -6.1D-01, 7.6D-01, 5.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.004219 2 C s 225 1.751724 8 C s
283 -1.661861 10 C s 149 -1.482929 5 C dxy
80 -1.413637 3 C s 136 -1.338649 5 C py
280 1.282746 10 C px 91 -1.213119 3 C dxy
250 -1.177003 9 C s 284 -1.156876 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321835D+00
MO Center= 1.8D+00, -8.4D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.356391 10 C dxy 265 3.321583 9 C dxy
296 2.834096 10 C dyy 340 2.717918 15 H s
350 -2.719795 16 H s 267 -2.561988 9 C dyy
246 -2.453815 9 C s 275 2.339408 10 C s
196 -2.126484 7 C s 76 -2.044311 3 C s
Vector 325 Occ=0.000000D+00 E= 5.376182D+00
MO Center= 1.5D+00, 5.0D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.846668 5 C dxy 276 -2.415552 10 C px
51 -2.330241 2 C s 227 2.321640 8 C py
247 -2.201087 9 C px 219 -2.159109 8 C py
283 2.156464 10 C s 132 2.125419 5 C py
236 1.976112 8 C dxy 255 1.835163 9 C px
Vector 326 Occ=0.000000D+00 E= 5.551509D+00
MO Center= -1.2D+00, 1.1D+00, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -3.628253 5 C dxy 47 3.314332 2 C s
135 2.962731 5 C px 77 2.878411 3 C px
167 2.612529 6 C s 196 -2.138283 7 C s
51 -2.056713 2 C s 134 -1.960175 5 C s
296 -1.940546 10 C dyy 138 1.912108 5 C s
Vector 327 Occ=0.000000D+00 E= 6.380675D+00
MO Center= -1.5D+00, 1.3D+00, 3.8D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.523207 3 C dxy 73 2.102028 3 C px
74 -1.958479 3 C py 151 1.891279 5 C dyy
103 -1.862067 4 O py 163 1.852822 6 C s
294 1.706588 10 C dxy 72 -1.536019 3 C s
102 1.488699 4 O px 93 -1.481280 3 C dyy
Vector 328 Occ=0.000000D+00 E= 6.956124D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.478034 2 C s 225 -1.380967 8 C s
196 1.353733 7 C s 284 1.275179 10 C px
115 1.256454 4 O dxz 167 -1.014675 6 C s
117 0.857109 4 O dyz 283 0.816028 10 C s
138 -0.747144 5 C s 255 0.717330 9 C px
Vector 329 Occ=0.000000D+00 E= 7.020943D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.783738 2 C s 139 1.350273 5 C px
91 -1.288621 3 C dxy 196 -1.252331 7 C s
138 1.206079 5 C s 80 1.139039 3 C s
47 -1.111678 2 C s 254 -1.113262 9 C s
283 -1.065890 10 C s 169 1.033944 6 C py
Vector 330 Occ=0.000000D+00 E= 7.192971D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.393746 4 O dyz 115 -1.174340 4 O dxz
123 -1.031943 4 O dyz 134 -0.876321 5 C s
121 0.865577 4 O dxz 136 0.857409 5 C py
94 -0.651207 3 C dyz 279 0.625575 10 C s
92 0.559213 3 C dxz 284 0.560738 10 C px
Vector 331 Occ=0.000000D+00 E= 7.405643D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.548752 5 C dxy 80 1.359534 3 C s
279 -1.284219 10 C s 91 1.250887 3 C dxy
93 1.251187 3 C dyy 105 -1.224768 4 O s
138 1.174722 5 C s 106 -1.134808 4 O px
47 1.109988 2 C s 78 1.103506 3 C py
Vector 332 Occ=0.000000D+00 E= 7.460565D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.281506 4 O s 134 -3.045120 5 C s
47 -2.781152 2 C s 78 -2.794045 3 C py
279 2.763799 10 C s 90 -2.530544 3 C dxx
51 -2.414583 2 C s 107 -2.395790 4 O py
93 -2.121510 3 C dyy 76 1.862427 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747820D+00
MO Center= 1.8D+00, 3.0D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.577348 9 C s 275 3.265318 10 C s
217 2.973262 8 C s 130 2.804575 5 C s
159 2.512775 6 C s 188 2.414625 7 C s
279 2.386907 10 C s 250 2.265393 9 C s
80 -2.231201 3 C s 134 2.222528 5 C s
Vector 334 Occ=0.000000D+00 E= 8.871657D+00
MO Center= 1.1D+00, 4.6D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.619694 6 C s 47 3.314359 2 C s
246 3.301187 9 C s 130 -2.974205 5 C s
250 2.899863 9 C s 163 -2.572239 6 C s
225 2.379562 8 C s 134 -2.083914 5 C s
284 -2.063847 10 C px 196 -2.032710 7 C s
Vector 335 Occ=0.000000D+00 E= 8.873685D+00
MO Center= 1.5D+00, 7.1D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.281832 7 C s 275 -3.184680 10 C s
221 2.940713 8 C s 130 -2.772385 5 C s
217 2.739776 8 C s 47 2.577823 2 C s
134 -2.522419 5 C s 192 1.981141 7 C s
76 -1.882899 3 C s 163 1.772949 6 C s
Vector 336 Occ=0.000000D+00 E= 8.900398D+00
MO Center= -8.8D-01, -4.7D-01, 8.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.383421 2 C s 43 5.152277 2 C s
55 -2.862592 2 C dxx 58 -2.846181 2 C dyy
60 -2.856486 2 C dzz 61 -2.674737 2 C dxx
66 -2.686090 2 C dzz 64 -2.638623 2 C dyy
254 2.069093 9 C s 221 -1.898842 8 C s
Vector 337 Occ=0.000000D+00 E= 8.987145D+00
MO Center= -5.3D-01, 5.2D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.914000 3 C s 72 5.508848 3 C s
87 -2.802215 3 C dyy 89 -2.780087 3 C dzz
84 -2.762871 3 C dxx 93 -2.593490 3 C dyy
90 -2.354369 3 C dxx 95 -2.342669 3 C dzz
51 -2.147574 2 C s 275 -1.784132 10 C s
Vector 338 Occ=0.000000D+00 E= 9.097059D+00
MO Center= 1.6D+00, 4.8D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.840158 7 C s 279 -6.539093 10 C s
192 -4.527163 7 C s 225 -4.287468 8 C s
134 4.020058 5 C s 188 -3.369852 7 C s
250 3.367718 9 C s 76 -3.164052 3 C s
254 -3.129518 9 C s 275 -3.013946 10 C s
Vector 339 Occ=0.000000D+00 E= 9.119667D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.949784 8 C s 250 5.399641 9 C s
221 -5.176293 8 C s 254 -4.963640 9 C s
163 4.886370 6 C s 134 -4.572127 5 C s
283 -3.667256 10 C s 167 -3.436878 6 C s
139 3.084180 5 C px 168 -3.085966 6 C px
Vector 340 Occ=0.000000D+00 E= 9.221637D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.027297 7 C s 163 6.524580 6 C s
221 6.076951 8 C s 134 -5.780854 5 C s
250 -5.698086 9 C s 279 5.464347 10 C s
196 3.707287 7 C s 225 -3.549592 8 C s
188 -2.904699 7 C s 51 2.537110 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446220D+01
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.459897 1 Cl s 5 4.842284 1 Cl s
3 -3.142788 1 Cl s 26 -2.643280 1 Cl dxx
29 -2.643767 1 Cl dyy 31 -2.642837 1 Cl dzz
51 -2.526652 2 C s 32 -2.129276 1 Cl dxx
35 -2.125901 1 Cl dyy 37 -2.127137 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793662D+01
MO Center= -1.8D+00, 1.5D+00, 3.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.582616 4 O s 105 7.308369 4 O s
113 -3.320589 4 O dxx 116 -3.321352 4 O dyy
118 -3.316980 4 O dzz 124 -2.829473 4 O dzz
80 2.789638 3 C s 119 -2.789146 4 O dxx
122 -2.772100 4 O dyy 51 2.171602 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609732D+01
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.653773 1 Cl py 8 2.632003 1 Cl py
12 -2.072338 1 Cl pz 9 -2.055476 1 Cl pz
14 -1.889689 1 Cl py 196 1.597740 7 C s
15 1.477776 1 Cl pz 80 1.458826 3 C s
284 1.424903 10 C px 254 -1.339994 9 C s
Vector 344 Occ=0.000000D+00 E= 2.621430D+01
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.816694 1 Cl px 7 2.796439 1 Cl px
13 -2.021901 1 Cl px 12 -1.910132 1 Cl pz
9 -1.896728 1 Cl pz 15 1.375416 1 Cl pz
196 -1.284163 7 C s 284 -1.259827 10 C px
255 -1.161062 9 C px 16 1.126924 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.728765D+01
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.035732 2 C s 8 -2.187565 1 Cl py
11 -2.181543 1 Cl py 9 -2.077107 1 Cl pz
12 -2.071104 1 Cl pz 7 -1.919413 1 Cl px
10 -1.914485 1 Cl px 14 1.707720 1 Cl py
15 1.624916 1 Cl pz 13 1.493618 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458825D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.417842 7 C s 254 3.211773 9 C s
279 3.127697 10 C s 196 -2.990537 7 C s
80 -2.873569 3 C s 47 2.835514 2 C s
192 2.811172 7 C s 246 2.816291 9 C s
184 -2.317559 7 C s 159 2.259988 6 C s
Vector 347 Occ=0.000000D+00 E= 3.525466D+01
MO Center= -1.1D+00, -5.6D-01, 8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.931949 2 C s 43 4.676605 2 C s
39 -4.194082 2 C s 61 -3.030673 2 C dxx
64 -3.010434 2 C dyy 66 -3.000280 2 C dzz
225 2.619135 8 C s 58 -2.575249 2 C dyy
60 -2.584339 2 C dzz 55 -2.562175 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569801D+01
MO Center= 1.5D+00, 7.2D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.109136 3 C s 221 -5.130423 8 C s
225 3.809344 8 C s 217 -3.431313 8 C s
163 3.215873 6 C s 47 -2.825484 2 C s
213 2.623854 8 C s 159 2.517825 6 C s
192 2.515855 7 C s 246 -2.293511 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584020D+01
MO Center= 1.9D+00, 6.8D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.620130 7 C s 250 6.409716 9 C s
254 -4.861578 9 C s 192 -4.826996 7 C s
188 -3.959760 7 C s 140 -3.781629 5 C py
279 -3.574476 10 C s 168 -3.387349 6 C px
184 2.796944 7 C s 246 2.721424 9 C s
Vector 350 Occ=0.000000D+00 E= 3.593754D+01
MO Center= 1.2D+00, 3.5D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.223900 7 C s 225 -6.032059 8 C s
279 -5.629365 10 C s 76 -4.355131 3 C s
221 4.221910 8 C s 163 3.615718 6 C s
275 -3.431013 10 C s 159 3.295848 6 C s
138 -3.217555 5 C s 283 3.155911 10 C s
Vector 351 Occ=0.000000D+00 E= 3.615064D+01
MO Center= 7.4D-01, 7.0D-01, -2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.262265 8 C s 221 -5.158219 8 C s
163 4.371253 6 C s 250 4.240220 9 C s
76 -4.214366 3 C s 254 -4.076243 9 C s
283 -3.999282 10 C s 72 -3.646683 3 C s
134 -3.320300 5 C s 80 3.252077 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625660D+01
MO Center= 6.8D-01, 2.3D-01, -2.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.753667 5 C s 225 -4.530224 8 C s
76 -4.146972 3 C s 130 4.045438 5 C s
275 3.551243 10 C s 126 -3.182023 5 C s
151 -2.810913 5 C dyy 250 -2.272369 9 C s
254 2.254909 9 C s 168 2.242458 6 C px
Vector 353 Occ=0.000000D+00 E= 3.651729D+01
MO Center= 1.4D+00, 6.2D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.255974 6 C s 134 -5.517436 5 C s
192 -5.526032 7 C s 279 5.152972 10 C s
221 5.090865 8 C s 250 -5.031300 9 C s
76 3.981989 3 C s 196 3.449017 7 C s
225 -3.192012 8 C s 275 3.192663 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750614D+01
MO Center= -1.8D+00, 1.5D+00, 3.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.385695 4 O s 101 5.182691 4 O s
97 -4.359170 4 O s 80 3.179733 3 C s
96 2.717229 4 O s 124 -2.584445 4 O dzz
119 -2.561401 4 O dxx 122 -2.553275 4 O dyy
254 -2.490823 9 C s 51 2.418061 2 C s
Vector 355 Occ=0.000000D+00 E= 2.212350D+02
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979149 1 Cl s 3 -1.766778 1 Cl s
1 -1.555304 1 Cl s 6 1.227239 1 Cl s
5 1.081949 1 Cl s 4 0.775556 1 Cl s
26 -0.625038 1 Cl dxx 29 -0.625115 1 Cl dyy
31 -0.624904 1 Cl dzz 51 -0.590797 2 C s
center of mass
--------------
x = -0.10586952 y = -0.00640092 z = -0.01741016
moments of inertia (a.u.)
------------------
1118.569406606391 -703.148435408311 327.478387229562
-703.148435408311 2322.807111317588 8.459300233274
327.478387229562 8.459300233274 3169.562050405881
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.915728 -0.378100 -0.378100 -1.159527
1 0 1 0 -2.885816 -1.267239 -1.267239 -0.351337
1 0 0 1 0.966556 0.270115 0.270115 0.426325
2 2 0 0 -77.292476 -610.283145 -610.283145 1143.273813
2 1 1 0 -13.061498 -179.067580 -179.067580 345.073662
2 1 0 1 1.951178 93.444300 93.444300 -184.937421
2 0 2 0 -70.208888 -290.633260 -290.633260 511.057632
2 0 1 1 1.592814 4.882114 4.882114 -8.171414
2 0 0 2 -52.448061 -66.511542 -66.511542 80.575023
Line search:
step= 1.00 grad=-1.3D-04 hess= 4.1D-05 energy= -844.005504 mode=downhill
new step= 1.60 predicted energy= -844.005518
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 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.37526549 -1.81685291 -0.15867384
2 C 6.0000 -1.57252259 -0.73271447 1.08785036
3 C 6.0000 -0.99190714 0.53908399 0.43752778
4 O 8.0000 -1.74448162 1.50630011 0.37413620
5 C 6.0000 0.41760719 0.54071132 0.04084086
6 C 6.0000 1.11014090 1.76861827 -0.09025589
7 C 6.0000 2.46206951 1.89262814 -0.45783633
8 C 6.0000 3.08746485 0.64801351 -0.67208899
9 C 6.0000 2.46219824 -0.59725350 -0.50437095
10 C 6.0000 1.12501996 -0.66204144 -0.15308155
11 H 1.0000 -0.83426299 -1.35163247 1.58230173
12 H 1.0000 -2.36880001 -0.43784219 1.76174887
13 H 1.0000 0.52880240 2.65545730 0.14573043
14 H 1.0000 4.12638588 0.62540976 -1.00483215
15 H 1.0000 3.01498125 -1.51642574 -0.68544973
16 H 1.0000 0.62921979 -1.62057436 -0.07297150
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.8270656011
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.2068062373 -0.1878981900 0.2904011605
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10923E-06
Largest S eigenvalue : 4.70363E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.11D-06 2.68D-06 4.70D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 2268.8
Time prior to 1st pass: 2268.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0054623592 -1.37D+03 3.04D-04 2.84D-04 2294.6
d= 0,ls=0.0,diis 2 -844.0055157701 -5.34D-05 5.72D-05 8.47D-06 2321.0
d= 0,ls=0.0,diis 3 -844.0055157641 6.02D-09 3.87D-05 1.74D-05 2347.1
d= 0,ls=0.0,diis 4 -844.0055173727 -1.61D-06 1.37D-05 1.73D-06 2373.5
d= 0,ls=0.0,diis 5 -844.0055175823 -2.10D-07 6.46D-06 2.10D-07 2399.3
Total DFT energy = -844.005517582341
One electron energy = -2220.238996977509
Coulomb energy = 928.080140610886
Exchange-Corr. energy = -82.673726816789
Nuclear repulsion energy = 530.827065601071
Numeric. integr. density = 79.999956301929
Total iterative time = 130.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014419D+02
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898855D+01
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463363 4 O s
105 0.040924 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013894D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565239 3 C s 68 0.452972 3 C s
76 0.065513 3 C s 72 0.031332 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012684D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565204 2 C s 39 0.453230 2 C s
47 0.072751 2 C s 43 0.027269 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003818D+01
MO Center= 4.9D-01, 4.2D-01, 2.1D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.535959 5 C s 126 0.429208 5 C s
270 0.179191 10 C s 271 0.143530 10 C s
134 0.052190 5 C s 130 0.034062 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003732D+01
MO Center= 1.1D+00, -5.4D-01, -1.3D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.535533 10 C s 271 0.428993 10 C s
125 -0.179359 5 C s 126 -0.143679 5 C s
279 0.044587 10 C s 196 -0.041416 7 C s
275 0.035424 10 C s 225 0.028117 8 C s
Vector 7 Occ=2.000000D+00 E=-1.002976D+01
MO Center= 2.5D+00, -6.0D-01, -5.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564580 9 C s 242 0.452399 9 C s
250 0.059173 9 C s 225 0.035683 8 C s
246 0.033999 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001665D+01
MO Center= 3.1D+00, 6.5D-01, -6.7D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565059 8 C s 213 0.452827 8 C s
221 0.066277 8 C s 225 -0.055666 8 C s
217 0.031590 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001350D+01
MO Center= 1.1D+00, 1.8D+00, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565155 6 C s 155 0.452839 6 C s
163 0.056818 6 C s 159 0.034446 6 C s
167 -0.027235 6 C s 254 -0.026560 9 C s
168 -0.025124 6 C px
Vector 10 Occ=2.000000D+00 E=-9.961587D+00
MO Center= 2.5D+00, 1.9D+00, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565172 7 C s 184 0.453262 7 C s
196 -0.059133 7 C s 192 0.044565 7 C s
188 0.037780 7 C s 254 0.034193 9 C s
225 0.028110 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355754D+00
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612196 1 Cl s 3 0.500765 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.120099D+00
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.824441 1 Cl pz 8 0.736299 1 Cl py
7 0.547397 1 Cl px 12 0.222936 1 Cl pz
11 0.199104 1 Cl py 10 0.148024 1 Cl px
15 0.035426 1 Cl pz 14 0.031623 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.110588D+00
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.910864 1 Cl pz 8 -0.747475 1 Cl py
7 -0.366472 1 Cl px 12 0.246224 1 Cl pz
11 -0.202059 1 Cl py 10 -0.099067 1 Cl px
15 0.038469 1 Cl pz 14 -0.031553 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.110449D+00
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.043328 1 Cl px 8 -0.649167 1 Cl py
10 0.282033 1 Cl px 11 -0.175482 1 Cl py
9 -0.112960 1 Cl pz 13 0.044036 1 Cl px
12 -0.030536 1 Cl pz 14 -0.027406 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.137856D-01
MO Center= -1.5D+00, 1.2D+00, 4.0D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473850 4 O s 105 0.326442 4 O s
72 0.217919 3 C s 97 -0.162514 4 O s
96 -0.105480 4 O s 76 0.098610 3 C s
68 -0.096891 3 C s 103 -0.088886 4 O py
74 0.073963 3 C py 43 0.067679 2 C s
Vector 16 Occ=2.000000D+00 E=-7.467801D-01
MO Center= -2.0D+00, -1.4D+00, 2.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584841 1 Cl s 4 -0.327372 1 Cl s
43 0.250937 2 C s 6 0.222218 1 Cl s
3 -0.181678 1 Cl s 2 0.088959 1 Cl s
39 -0.087901 2 C s 101 -0.084505 4 O s
22 0.078006 1 Cl s 105 -0.070639 4 O s
Vector 17 Occ=2.000000D+00 E=-7.004170D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255651 10 C s 130 0.252388 5 C s
246 0.209929 9 C s 159 0.175064 6 C s
217 0.165816 8 C s 5 -0.115111 1 Cl s
188 0.111120 7 C s 134 0.098559 5 C s
126 -0.095073 5 C s 271 -0.094274 10 C s
Vector 18 Occ=2.000000D+00 E=-6.194872D-01
MO Center= 2.9D-01, -9.8D-02, 9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257493 1 Cl s 246 0.207654 9 C s
43 -0.201294 2 C s 72 -0.201653 3 C s
217 0.198898 8 C s 130 -0.184629 5 C s
4 -0.144178 1 Cl s 101 0.137636 4 O s
6 0.122081 1 Cl s 105 0.118486 4 O s
Vector 19 Occ=2.000000D+00 E=-5.867676D-01
MO Center= 3.6D-01, 1.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.254095 6 C s 43 -0.238268 2 C s
5 0.226375 1 Cl s 246 -0.204296 9 C s
130 0.170269 5 C s 4 -0.125947 1 Cl s
6 0.108996 1 Cl s 275 -0.108402 10 C s
163 0.103435 6 C s 188 0.100975 7 C s
Vector 20 Occ=2.000000D+00 E=-5.715278D-01
MO Center= 1.0D+00, 2.0D-01, -5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.249396 10 C s 188 -0.227844 7 C s
43 -0.212796 2 C s 217 -0.210243 8 C s
5 0.169425 1 Cl s 159 -0.152952 6 C s
279 0.109212 10 C s 130 0.095716 5 C s
4 -0.094186 1 Cl s 271 -0.092481 10 C s
Vector 21 Occ=2.000000D+00 E=-4.822544D-01
MO Center= 6.6D-01, 3.4D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.245048 3 C s 217 0.210981 8 C s
159 -0.175582 6 C s 275 -0.149774 10 C s
43 -0.131207 2 C s 131 -0.126441 5 C px
101 -0.115356 4 O s 105 -0.108634 4 O s
73 0.096504 3 C px 76 0.094401 3 C s
Vector 22 Occ=2.000000D+00 E=-4.403518D-01
MO Center= 1.6D+00, 3.5D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234169 9 C s 188 -0.195923 7 C s
159 0.164397 6 C s 275 -0.161715 10 C s
132 0.138523 5 C py 219 -0.119854 8 C py
340 0.115879 15 H s 250 0.108011 9 C s
217 -0.103059 8 C s 128 0.097475 5 C py
Vector 23 Occ=2.000000D+00 E=-4.017202D-01
MO Center= -2.3D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218173 3 C s 130 -0.173194 5 C s
51 -0.169620 2 C s 188 0.147940 7 C s
105 -0.145842 4 O s 101 -0.141853 4 O s
45 0.135917 2 C py 76 0.122427 3 C s
217 -0.112804 8 C s 103 -0.104608 4 O py
Vector 24 Occ=2.000000D+00 E=-3.805095D-01
MO Center= -1.2D-01, -3.0D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139190 10 C py 196 -0.134710 7 C s
45 0.132895 2 C py 300 -0.127956 11 H s
350 -0.125852 16 H s 44 -0.124582 2 C px
167 0.121837 6 C s 51 -0.120252 2 C s
254 0.105169 9 C s 131 0.103933 5 C px
Vector 25 Occ=2.000000D+00 E=-3.395038D-01
MO Center= 1.4D-01, -3.2D-01, 3.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183461 2 C px 310 -0.142737 12 H s
40 0.128897 2 C px 48 0.122652 2 C px
350 -0.117535 16 H s 330 -0.114780 14 H s
309 -0.112114 12 H s 218 -0.109275 8 C px
16 0.103243 1 Cl px 277 0.101776 10 C py
Vector 26 Occ=2.000000D+00 E=-3.309046D-01
MO Center= -8.1D-01, -4.6D-02, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.184416 1 Cl py 46 -0.176491 2 C pz
102 -0.151019 4 O px 51 -0.140783 2 C s
74 -0.136753 3 C py 50 -0.133148 2 C pz
196 -0.122292 7 C s 105 0.120983 4 O s
8 -0.119915 1 Cl py 6 -0.119045 1 Cl s
Vector 27 Occ=2.000000D+00 E=-3.237538D-01
MO Center= -1.3D+00, -2.0D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.210758 1 Cl pz 17 0.167413 1 Cl py
75 -0.142504 3 C pz 6 -0.140570 1 Cl s
9 -0.136205 1 Cl pz 45 -0.131494 2 C py
102 0.121319 4 O px 16 0.110377 1 Cl px
8 -0.109048 1 Cl py 44 -0.107748 2 C px
Vector 28 Occ=2.000000D+00 E=-3.017392D-01
MO Center= -6.6D-02, 5.8D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192315 4 O py 105 0.178930 4 O s
73 0.172259 3 C px 188 0.143030 7 C s
99 0.136342 4 O py 107 0.131231 4 O py
101 0.120645 4 O s 69 0.119725 3 C px
131 -0.115502 5 C px 102 -0.098067 4 O px
Vector 29 Occ=2.000000D+00 E=-2.785659D-01
MO Center= 9.4D-01, 2.9D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175146 9 C px 276 -0.170095 10 C px
225 -0.145048 8 C s 103 -0.136790 4 O py
160 0.124591 6 C px 243 0.124620 9 C px
132 -0.122143 5 C py 272 -0.119737 10 C px
189 -0.105258 7 C px 340 0.105122 15 H s
Vector 30 Occ=2.000000D+00 E=-2.730684D-01
MO Center= 1.6D+00, 5.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.203979 9 C py 161 0.191735 6 C py
219 -0.144659 8 C py 244 0.141956 9 C py
157 0.133374 6 C py 340 -0.129066 15 H s
252 0.120001 9 C py 320 0.110011 13 H s
132 -0.108349 5 C py 131 -0.105140 5 C px
Vector 31 Occ=2.000000D+00 E=-2.546630D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.254606 2 C s 104 -0.232107 4 O pz
18 -0.200153 1 Cl pz 108 -0.197419 4 O pz
75 -0.163787 3 C pz 100 -0.158554 4 O pz
9 0.127396 1 Cl pz 225 -0.120502 8 C s
21 -0.116277 1 Cl pz 79 -0.111471 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.347611D-01
MO Center= 1.5D+00, 6.8D-02, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.179783 10 C py 218 0.146799 8 C px
132 -0.144167 5 C py 350 -0.143706 16 H s
161 0.136666 6 C py 273 0.126233 10 C py
330 0.126437 14 H s 349 -0.123761 16 H s
281 0.119526 10 C py 351 -0.106011 16 H s
Vector 33 Occ=2.000000D+00 E=-2.097971D-01
MO Center= 3.0D-01, -1.9D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.224020 1 Cl px 17 -0.157219 1 Cl py
19 0.154057 1 Cl px 278 -0.154088 10 C pz
7 -0.140215 1 Cl px 249 -0.138967 9 C pz
196 0.132488 7 C s 104 0.122598 4 O pz
133 -0.118532 5 C pz 282 -0.117739 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.073021D-01
MO Center= -2.1D+00, -1.3D+00, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.373543 3 C s 18 0.367912 1 Cl pz
17 -0.338696 1 Cl py 51 -0.307817 2 C s
254 -0.287199 9 C s 21 0.254803 1 Cl pz
82 -0.236896 3 C py 9 -0.229097 1 Cl pz
20 -0.229308 1 Cl py 284 0.228406 10 C px
Vector 35 Occ=2.000000D+00 E=-1.987165D-01
MO Center= -1.3D+00, -1.1D+00, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.400759 1 Cl px 284 0.381033 10 C px
80 0.324740 3 C s 255 0.302079 9 C px
19 0.284262 1 Cl px 254 -0.281071 9 C s
196 0.268210 7 C s 225 -0.264848 8 C s
167 -0.261735 6 C s 168 -0.258994 6 C px
Vector 36 Occ=2.000000D+00 E=-1.790958D-01
MO Center= 2.0D+00, 1.1D+00, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.179493 6 C px 189 -0.168115 7 C px
218 0.157824 8 C px 320 -0.131226 13 H s
156 0.125443 6 C px 185 -0.123762 7 C px
330 0.120562 14 H s 225 -0.119061 8 C s
219 -0.117445 8 C py 214 0.109530 8 C px
Vector 37 Occ=2.000000D+00 E=-1.334352D-01
MO Center= -1.4D+00, 9.2D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.265591 4 O px 106 0.256725 4 O px
103 0.206430 4 O py 107 0.197048 4 O py
98 0.184385 4 O px 104 -0.153278 4 O pz
108 -0.145993 4 O pz 196 0.146662 7 C s
99 0.144926 4 O py 77 -0.139087 3 C px
Vector 38 Occ=2.000000D+00 E=-1.055158D-01
MO Center= 1.4D+00, 5.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209571 5 C pz 249 -0.188973 9 C pz
137 0.178493 5 C pz 220 -0.177710 8 C pz
253 -0.171323 9 C pz 162 0.145945 6 C pz
224 -0.143800 8 C pz 104 -0.138362 4 O pz
129 0.137545 5 C pz 108 -0.130977 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.808089D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205161 10 C pz 191 -0.200261 7 C pz
80 0.194308 3 C s 282 0.191590 10 C pz
284 0.183025 10 C px 162 -0.176980 6 C pz
195 -0.156444 7 C pz 166 -0.155122 6 C pz
254 -0.140851 9 C s 255 0.141090 9 C px
Vector 40 Occ=2.000000D+00 E=-6.887785D-03
MO Center= 2.5D+00, 2.0D+00, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.676864 9 C s 80 -0.312972 3 C s
192 0.279115 7 C s 190 0.266300 7 C py
139 -0.251657 5 C px 283 0.246864 10 C s
194 0.245289 7 C py 225 -0.240262 8 C s
188 0.232901 7 C s 196 -0.230294 7 C s
Vector 41 Occ=0.000000D+00 E= 5.482023D-02
MO Center= -7.9D-01, 4.3D-02, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.079782 7 C s 22 -0.916300 1 Cl s
139 -0.666821 5 C px 53 -0.503060 2 C py
225 -0.418705 8 C s 352 0.396055 16 H s
285 0.357320 10 C py 284 0.352984 10 C px
82 -0.334211 3 C py 51 -0.331580 2 C s
Vector 42 Occ=0.000000D+00 E= 8.567489D-02
MO Center= -1.1D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.580339 2 C s 225 3.757668 8 C s
196 -2.522482 7 C s 312 -2.497376 12 H s
139 2.318877 5 C px 284 -2.247154 10 C px
302 -2.059943 11 H s 342 -1.986434 15 H s
254 1.875235 9 C s 256 -1.779860 9 C py
Vector 43 Occ=0.000000D+00 E= 9.770519D-02
MO Center= 1.8D+00, -2.0D+00, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.126819 5 C px 225 4.783687 8 C s
342 -4.730967 15 H s 80 4.049252 3 C s
255 3.762903 9 C px 138 3.247959 5 C s
167 -3.088281 6 C s 254 -2.904692 9 C s
256 -2.631426 9 C py 140 -2.521518 5 C py
Vector 44 Occ=0.000000D+00 E= 1.064437D-01
MO Center= -1.2D+00, -1.4D+00, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.006643 7 C s 22 -3.296000 1 Cl s
51 3.086225 2 C s 352 2.982659 16 H s
284 2.950879 10 C px 254 -2.168341 9 C s
312 2.115775 12 H s 54 -1.757384 2 C pz
342 -1.731178 15 H s 285 1.701868 10 C py
Vector 45 Occ=0.000000D+00 E= 1.159089D-01
MO Center= 1.0D+00, -9.5D-01, 7.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.131524 7 C s 312 -4.032492 12 H s
332 -3.802199 14 H s 352 3.480786 16 H s
302 3.394920 11 H s 285 2.938602 10 C py
226 2.857625 8 C px 254 -2.417429 9 C s
52 -2.385279 2 C px 284 1.792584 10 C px
Vector 46 Occ=0.000000D+00 E= 1.293094D-01
MO Center= 2.5D+00, -7.5D-01, -8.8D-03, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.367223 3 C s 225 7.893274 8 C s
226 -7.764112 8 C px 332 7.361799 14 H s
138 7.104715 5 C s 51 -6.640632 2 C s
342 -5.619015 15 H s 254 -5.205594 9 C s
196 -4.937844 7 C s 255 4.621152 9 C px
Vector 47 Occ=0.000000D+00 E= 1.326349D-01
MO Center= -1.8D-02, 2.6D+00, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.726597 9 C s 80 -12.775468 3 C s
139 -10.573380 5 C px 322 7.709964 13 H s
284 -7.639656 10 C px 196 -7.590287 7 C s
168 6.390737 6 C px 140 5.741375 5 C py
169 -5.723787 6 C py 81 -5.351986 3 C px
Vector 48 Occ=0.000000D+00 E= 1.421809D-01
MO Center= 1.4D+00, 3.2D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.170738 9 C s 80 -3.287161 3 C s
168 3.075788 6 C px 322 2.918260 13 H s
352 -2.815391 16 H s 196 -2.725036 7 C s
225 -2.482720 8 C s 140 2.436324 5 C py
342 2.253978 15 H s 226 2.169443 8 C px
Vector 49 Occ=0.000000D+00 E= 1.449630D-01
MO Center= 8.5D-01, -8.0D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.615115 16 H s 225 6.836681 8 C s
256 -5.425549 9 C py 342 -5.145755 15 H s
302 -4.939136 11 H s 283 -4.840680 10 C s
285 4.824217 10 C py 168 -3.510833 6 C px
332 3.383490 14 H s 226 -3.355318 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608927D-01
MO Center= -8.8D-01, -1.5D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.375131 8 C s 283 -7.192712 10 C s
256 -5.593013 9 C py 352 5.356240 16 H s
342 -4.320025 15 H s 254 -4.289207 9 C s
285 2.942651 10 C py 22 2.713820 1 Cl s
51 -2.626687 2 C s 167 -2.415214 6 C s
Vector 51 Occ=0.000000D+00 E= 1.637526D-01
MO Center= -9.5D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.649660 2 C s 80 -9.277025 3 C s
82 6.443122 3 C py 283 -5.484416 10 C s
256 -5.417466 9 C py 138 -5.088459 5 C s
196 4.982470 7 C s 285 4.863778 10 C py
53 4.062084 2 C py 322 -3.985409 13 H s
Vector 52 Occ=0.000000D+00 E= 1.674107D-01
MO Center= -1.7D-01, -7.4D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.500943 8 C s 283 -8.302207 10 C s
139 8.235135 5 C px 254 -7.393947 9 C s
51 7.091700 2 C s 196 -5.805471 7 C s
138 5.679501 5 C s 54 -4.714563 2 C pz
80 4.447982 3 C s 256 -4.455243 9 C py
Vector 53 Occ=0.000000D+00 E= 1.773983D-01
MO Center= -1.7D+00, -3.1D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.223191 7 C s 51 -7.326576 2 C s
284 7.051099 10 C px 225 -6.275813 8 C s
168 -5.047434 6 C px 82 -4.575776 3 C py
138 -4.229962 5 C s 139 -4.156806 5 C px
283 3.955488 10 C s 197 -3.499775 7 C px
Vector 54 Occ=0.000000D+00 E= 1.850269D-01
MO Center= 2.3D-02, 2.4D-01, 2.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.795597 7 C s 254 -17.341881 9 C s
80 11.752685 3 C s 284 11.072870 10 C px
140 -10.717001 5 C py 168 -9.921766 6 C px
225 -9.885529 8 C s 255 7.656005 9 C px
283 6.785149 10 C s 139 5.946811 5 C px
Vector 55 Occ=0.000000D+00 E= 1.891786D-01
MO Center= -7.0D-02, -2.6D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.068672 9 C s 80 -4.571524 3 C s
312 -3.195389 12 H s 139 -3.063286 5 C px
284 -3.069920 10 C px 283 2.626153 10 C s
81 -2.213761 3 C px 138 -2.041896 5 C s
22 1.906322 1 Cl s 54 1.700412 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966007D-01
MO Center= 8.3D-02, -5.2D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.022336 5 C px 80 17.610603 3 C s
196 -14.910105 7 C s 138 14.807564 5 C s
254 -14.585725 9 C s 225 14.243351 8 C s
51 11.214823 2 C s 167 -9.225539 6 C s
283 -7.708305 10 C s 285 -7.266723 10 C py
Vector 57 Occ=0.000000D+00 E= 2.042156D-01
MO Center= 1.6D+00, 1.8D-01, 5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.307927 7 C s 225 -15.148080 8 C s
284 11.930276 10 C px 283 9.439219 10 C s
254 -8.037936 9 C s 140 -7.930373 5 C py
255 7.475367 9 C px 80 7.286211 3 C s
168 -5.557158 6 C px 138 -5.153807 5 C s
Vector 58 Occ=0.000000D+00 E= 2.087839D-01
MO Center= 1.7D+00, -1.2D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.049809 2 C s 139 11.487410 5 C px
167 -9.569243 6 C s 255 9.404856 9 C px
342 -6.181531 15 H s 227 5.898432 8 C py
140 -5.795147 5 C py 285 -5.731115 10 C py
81 5.632850 3 C px 80 5.428298 3 C s
Vector 59 Occ=0.000000D+00 E= 2.129924D-01
MO Center= 4.0D-01, 6.8D-01, 1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.289658 2 C s 139 13.888887 5 C px
167 -11.880984 6 C s 81 10.417029 3 C px
254 -9.189437 9 C s 284 7.971807 10 C px
255 7.348876 9 C px 83 -7.075433 3 C pz
54 -5.663479 2 C pz 82 5.656677 3 C py
Vector 60 Occ=0.000000D+00 E= 2.171428D-01
MO Center= 3.9D-01, -5.8D-01, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.914590 8 C s 51 -21.001450 2 C s
138 15.564096 5 C s 80 12.010936 3 C s
283 -9.061087 10 C s 256 -8.727525 9 C py
196 -8.094116 7 C s 81 -7.858015 3 C px
226 -6.781840 8 C px 254 -6.799726 9 C s
Vector 61 Occ=0.000000D+00 E= 2.190670D-01
MO Center= -9.4D-01, -4.0D-01, 3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.925351 7 C s 254 -16.732914 9 C s
284 7.546195 10 C px 352 6.637105 16 H s
140 -6.572613 5 C py 283 -6.005823 10 C s
312 5.299055 12 H s 256 -5.078710 9 C py
52 4.842909 2 C px 227 -4.509207 8 C py
Vector 62 Occ=0.000000D+00 E= 2.253718D-01
MO Center= -3.7D-01, 4.5D-02, 8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.923198 10 C s 225 -9.229618 8 C s
284 9.134618 10 C px 256 9.077216 9 C py
227 8.307241 8 C py 255 7.185343 9 C px
312 6.763228 12 H s 80 5.926731 3 C s
51 -5.598194 2 C s 285 -5.608322 10 C py
Vector 63 Occ=0.000000D+00 E= 2.300073D-01
MO Center= 9.9D-01, -1.4D+00, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.436727 8 C s 256 -12.882877 9 C py
283 -11.016765 10 C s 285 9.791897 10 C py
80 -8.511860 3 C s 51 -7.053308 2 C s
284 -6.985599 10 C px 302 6.965372 11 H s
342 -6.955802 15 H s 352 6.100586 16 H s
Vector 64 Occ=0.000000D+00 E= 2.363268D-01
MO Center= 7.3D-02, -5.1D-01, -2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.922716 5 C px 80 14.074474 3 C s
254 -11.784041 9 C s 81 10.743336 3 C px
285 -10.296563 10 C py 196 -9.941699 7 C s
22 9.128768 1 Cl s 255 8.912265 9 C px
167 -8.645272 6 C s 53 8.045988 2 C py
Vector 65 Occ=0.000000D+00 E= 2.439307D-01
MO Center= 1.4D+00, 4.7D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.401833 9 C s 80 -18.237055 3 C s
284 -15.054501 10 C px 196 -14.234555 7 C s
225 10.333503 8 C s 51 8.171531 2 C s
139 -7.184199 5 C px 226 -6.505732 8 C px
168 6.176730 6 C px 255 -6.192876 9 C px
Vector 66 Occ=0.000000D+00 E= 2.467881D-01
MO Center= 1.4D+00, -2.9D-01, 9.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.394952 3 C s 51 -17.130569 2 C s
138 14.450408 5 C s 254 -11.311799 9 C s
226 -11.088849 8 C px 225 10.790370 8 C s
196 -8.973199 7 C s 255 7.487560 9 C px
332 7.330249 14 H s 139 7.093804 5 C px
Vector 67 Occ=0.000000D+00 E= 2.526508D-01
MO Center= 2.9D-01, 1.9D+00, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 30.686597 9 C s 51 -22.080001 2 C s
139 -19.629527 5 C px 80 -16.594032 3 C s
225 -15.144389 8 C s 167 14.301828 6 C s
196 -13.942055 7 C s 168 13.314380 6 C px
140 11.714139 5 C py 283 11.261803 10 C s
Vector 68 Occ=0.000000D+00 E= 2.582907D-01
MO Center= 1.8D+00, 1.1D+00, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.106905 2 C s 168 21.452680 6 C px
225 -20.119569 8 C s 81 16.950852 3 C px
197 16.073555 7 C px 82 14.578839 3 C py
196 -12.732154 7 C s 169 12.062437 6 C py
227 -9.660123 8 C py 198 -9.598532 7 C py
Vector 69 Occ=0.000000D+00 E= 2.616803D-01
MO Center= 1.6D+00, 5.7D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.182742 7 C s 168 -6.213196 6 C px
254 -4.989798 9 C s 167 -4.866818 6 C s
284 4.424304 10 C px 197 -4.169991 7 C px
199 3.900380 7 C pz 228 -3.715757 8 C pz
140 -3.478074 5 C py 169 -3.450610 6 C py
Vector 70 Occ=0.000000D+00 E= 2.662843D-01
MO Center= 8.7D-01, 3.6D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.791981 9 C s 285 5.725973 10 C py
225 -5.469414 8 C s 80 -5.122453 3 C s
352 5.147485 16 H s 196 -3.376582 7 C s
168 3.328968 6 C px 342 -3.300437 15 H s
52 -3.155465 2 C px 139 -3.108773 5 C px
Vector 71 Occ=0.000000D+00 E= 2.698518D-01
MO Center= 9.6D-01, 9.3D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -7.802493 9 C s 139 7.560659 5 C px
169 7.319316 6 C py 322 -6.564064 13 H s
22 6.396586 1 Cl s 82 5.142955 3 C py
140 -4.978872 5 C py 227 -4.135838 8 C py
168 -3.805930 6 C px 197 3.742296 7 C px
Vector 72 Occ=0.000000D+00 E= 2.745342D-01
MO Center= 8.1D-01, 3.6D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.753519 3 C s 225 -7.441932 8 C s
284 7.206794 10 C px 51 -4.854241 2 C s
283 4.804033 10 C s 196 4.716439 7 C s
82 -4.225238 3 C py 141 -3.924134 5 C pz
22 -3.878861 1 Cl s 254 -3.724339 9 C s
Vector 73 Occ=0.000000D+00 E= 2.788543D-01
MO Center= 2.0D+00, 3.1D-01, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.732108 8 C s 51 -18.970646 2 C s
197 -10.270934 7 C px 168 -9.747810 6 C px
81 -9.434478 3 C px 82 -8.494592 3 C py
352 -8.248162 16 H s 255 -7.111917 9 C px
342 5.752332 15 H s 198 5.317910 7 C py
Vector 74 Occ=0.000000D+00 E= 2.861874D-01
MO Center= 1.3D+00, -5.0D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.549724 3 C s 254 -13.278299 9 C s
227 -10.775553 8 C py 168 9.087442 6 C px
51 -8.512730 2 C s 138 8.464817 5 C s
285 -8.416098 10 C py 352 -7.941197 16 H s
167 6.434331 6 C s 255 -6.047589 9 C px
Vector 75 Occ=0.000000D+00 E= 2.912859D-01
MO Center= 7.6D-01, 3.8D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.131434 8 C py 225 14.649225 8 C s
196 14.520540 7 C s 255 -13.157675 9 C px
283 -13.033033 10 C s 284 -12.741667 10 C px
80 -11.869196 3 C s 51 10.856674 2 C s
256 -8.719512 9 C py 254 -7.970336 9 C s
Vector 76 Occ=0.000000D+00 E= 2.989741D-01
MO Center= 6.3D-01, 8.6D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.337828 2 C s 225 -16.475606 8 C s
254 8.568913 9 C s 22 -7.930411 1 Cl s
283 7.652396 10 C s 138 -6.260158 5 C s
83 -5.916412 3 C pz 80 -5.659806 3 C s
140 5.620437 5 C py 256 5.394472 9 C py
Vector 77 Occ=0.000000D+00 E= 3.098248D-01
MO Center= 3.6D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -30.640461 9 C s 51 29.110007 2 C s
283 -18.616315 10 C s 139 17.421037 5 C px
81 16.523570 3 C px 225 15.791838 8 C s
227 -15.113637 8 C py 285 -13.145230 10 C py
80 11.089122 3 C s 352 -9.896121 16 H s
Vector 78 Occ=0.000000D+00 E= 3.162386D-01
MO Center= 2.3D-01, 4.6D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -29.653176 8 C s 80 28.174567 3 C s
196 -23.802801 7 C s 283 17.330187 10 C s
138 14.769343 5 C s 256 13.865775 9 C py
82 -12.964462 3 C py 22 -12.845742 1 Cl s
140 11.934679 5 C py 285 -9.902540 10 C py
Vector 79 Occ=0.000000D+00 E= 3.224758D-01
MO Center= 1.3D-01, -2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.546952 9 C s 51 37.627315 2 C s
80 -32.971745 3 C s 225 -30.080551 8 C s
138 -21.796480 5 C s 140 16.592927 5 C py
283 14.777443 10 C s 168 12.852834 6 C px
226 10.288129 8 C px 139 -9.724098 5 C px
Vector 80 Occ=0.000000D+00 E= 3.274865D-01
MO Center= 1.2D+00, 9.8D-01, -9.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 59.403815 8 C s 196 -49.497317 7 C s
51 45.551439 2 C s 283 -32.580653 10 C s
167 -28.659878 6 C s 82 17.490992 3 C py
81 17.009347 3 C px 139 13.848917 5 C px
198 11.984087 7 C py 138 11.011255 5 C s
Vector 81 Occ=0.000000D+00 E= 3.341420D-01
MO Center= 1.3D+00, 6.8D-01, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 54.316795 9 C s 196 -43.210156 7 C s
283 36.469371 10 C s 227 35.329617 8 C py
225 -29.111163 8 C s 256 21.909798 9 C py
255 19.777760 9 C px 139 -12.697144 5 C px
197 -11.393395 7 C px 51 -8.743555 2 C s
Vector 82 Occ=0.000000D+00 E= 3.389577D-01
MO Center= 6.9D-01, 1.3D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.476791 3 C s 227 28.383191 8 C py
255 26.833790 9 C px 167 -25.439213 6 C s
139 20.757170 5 C px 196 -19.830536 7 C s
138 15.452720 5 C s 284 15.303299 10 C px
197 -14.628805 7 C px 285 -13.479886 10 C py
Vector 83 Occ=0.000000D+00 E= 3.463996D-01
MO Center= 9.0D-01, 2.4D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -39.827807 9 C s 139 38.912029 5 C px
225 31.953043 8 C s 80 29.080649 3 C s
138 27.614746 5 C s 283 -24.362956 10 C s
51 14.368956 2 C s 196 -14.078167 7 C s
256 -12.776635 9 C py 167 -9.918415 6 C s
Vector 84 Occ=0.000000D+00 E= 3.530881D-01
MO Center= 1.4D+00, 3.1D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 45.897283 8 C py 255 43.687646 9 C px
167 -41.596368 6 C s 80 36.513046 3 C s
283 35.766845 10 C s 284 34.609997 10 C px
139 28.790617 5 C px 197 -27.808469 7 C px
225 -23.446202 8 C s 256 21.393079 9 C py
Vector 85 Occ=0.000000D+00 E= 3.611147D-01
MO Center= 1.0D+00, 9.4D-01, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 71.834130 7 C s 225 -48.621047 8 C s
284 47.474418 10 C px 168 -41.896433 6 C px
283 40.051697 10 C s 167 -34.983240 6 C s
138 -34.319352 5 C s 197 -33.838940 7 C px
255 33.044660 9 C px 140 -31.420839 5 C py
Vector 86 Occ=0.000000D+00 E= 3.686918D-01
MO Center= 8.4D-01, 3.9D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 33.272731 6 C s 227 -32.624966 8 C py
168 27.826672 6 C px 284 -26.013197 10 C px
197 25.669328 7 C px 255 -25.197002 9 C px
283 -21.335880 10 C s 256 -19.104697 9 C py
198 -15.013875 7 C py 140 14.217982 5 C py
Vector 87 Occ=0.000000D+00 E= 3.822016D-01
MO Center= 7.9D-01, 1.2D+00, 8.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 59.248047 6 C px 197 46.142008 7 C px
227 -42.512924 8 C py 80 38.209637 3 C s
196 -37.098560 7 C s 254 -35.801902 9 C s
169 35.585726 6 C py 225 -30.746740 8 C s
51 29.644533 2 C s 138 29.330461 5 C s
Vector 88 Occ=0.000000D+00 E= 3.976886D-01
MO Center= -6.2D-01, -2.6D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 72.874549 2 C s 227 -28.110181 8 C py
168 27.875064 6 C px 225 -23.280099 8 C s
197 22.272530 7 C px 255 -20.745163 9 C px
80 -19.393150 3 C s 22 -18.133889 1 Cl s
81 16.407186 3 C px 198 -15.978538 7 C py
Vector 89 Occ=0.000000D+00 E= 4.027429D-01
MO Center= 6.5D-01, -3.0D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 52.261435 7 C s 168 -29.134546 6 C px
284 22.588641 10 C px 138 -21.898054 5 C s
197 -20.368970 7 C px 140 -18.698235 5 C py
167 -14.884214 6 C s 169 -13.964756 6 C py
283 11.746026 10 C s 255 11.417628 9 C px
Vector 90 Occ=0.000000D+00 E= 4.129333D-01
MO Center= -3.4D-01, 5.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.784646 3 C s 51 -13.918474 2 C s
196 -12.585684 7 C s 138 11.188266 5 C s
168 8.405129 6 C px 255 7.724361 9 C px
284 7.666280 10 C px 139 7.625166 5 C px
254 -6.897959 9 C s 81 6.378384 3 C px
Vector 91 Occ=0.000000D+00 E= 4.159112D-01
MO Center= -7.0D-02, 1.3D+00, 2.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.788741 2 C s 80 -27.291653 3 C s
254 22.593215 9 C s 168 16.778923 6 C px
284 -14.532589 10 C px 82 14.133842 3 C py
196 -12.073949 7 C s 256 -11.559894 9 C py
138 -10.500981 5 C s 285 10.168215 10 C py
Vector 92 Occ=0.000000D+00 E= 4.187231D-01
MO Center= 2.6D+00, 2.5D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -23.852561 7 C s 80 23.494120 3 C s
138 17.529314 5 C s 139 16.152997 5 C px
226 -16.030134 8 C px 168 14.445096 6 C px
254 -14.008265 9 C s 51 13.881443 2 C s
169 13.772915 6 C py 197 11.631144 7 C px
Vector 93 Occ=0.000000D+00 E= 4.323437D-01
MO Center= -3.4D-01, 9.2D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 30.109553 7 C s 254 -25.454470 9 C s
168 -19.343658 6 C px 225 16.972568 8 C s
140 -16.852798 5 C py 139 15.699666 5 C px
256 -10.949335 9 C py 167 -10.134703 6 C s
283 -9.641873 10 C s 51 9.581127 2 C s
Vector 94 Occ=0.000000D+00 E= 4.430609D-01
MO Center= 2.8D-02, 5.3D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.554583 8 C s 283 -14.061685 10 C s
254 -13.562861 9 C s 82 12.576258 3 C py
256 -11.593618 9 C py 51 9.854265 2 C s
139 9.524567 5 C px 140 -7.736035 5 C py
227 -6.983234 8 C py 284 -5.868887 10 C px
Vector 95 Occ=0.000000D+00 E= 4.532260D-01
MO Center= -7.6D-01, 6.1D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.007438 2 C s 139 15.039830 5 C px
167 -14.845345 6 C s 284 13.732616 10 C px
80 13.594102 3 C s 285 -13.441447 10 C py
81 12.182384 3 C px 254 -12.050106 9 C s
256 10.565555 9 C py 83 -8.810781 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.686506D-01
MO Center= -2.4D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.852505 6 C px 225 -23.053939 8 C s
51 20.263646 2 C s 254 17.682591 9 C s
196 -16.691917 7 C s 140 14.877458 5 C py
167 13.137000 6 C s 80 -12.318813 3 C s
197 11.131042 7 C px 226 10.765769 8 C px
Vector 97 Occ=0.000000D+00 E= 4.842308D-01
MO Center= -2.7D-01, 5.9D-01, 2.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 35.308065 8 C s 80 -26.192186 3 C s
168 -23.888932 6 C px 196 20.977889 7 C s
167 -14.181430 6 C s 138 -12.894748 5 C s
140 -12.946753 5 C py 226 -12.662246 8 C px
283 -12.408599 10 C s 197 -11.250525 7 C px
Vector 98 Occ=0.000000D+00 E= 4.943337D-01
MO Center= -9.2D-01, -3.5D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.449132 6 C s 168 13.465464 6 C px
225 -10.453562 8 C s 255 -10.122171 9 C px
227 -9.781827 8 C py 51 -8.976597 2 C s
197 8.605001 7 C px 285 7.723171 10 C py
139 -7.117124 5 C px 169 6.030432 6 C py
Vector 99 Occ=0.000000D+00 E= 4.972563D-01
MO Center= 1.1D+00, 4.1D-02, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.572565 2 C s 284 12.248261 10 C px
167 -11.389369 6 C s 81 8.593076 3 C px
196 8.254276 7 C s 254 -7.586259 9 C s
225 -7.324070 8 C s 138 -6.159469 5 C s
140 -6.134247 5 C py 168 -6.080783 6 C px
Vector 100 Occ=0.000000D+00 E= 5.091892D-01
MO Center= -6.8D-01, -4.6D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.289969 2 C s 80 10.054700 3 C s
285 -9.474973 10 C py 254 -8.873232 9 C s
81 7.903137 3 C px 352 -7.160141 16 H s
284 6.319520 10 C px 76 -5.271171 3 C s
22 -5.111350 1 Cl s 225 -5.129177 8 C s
Vector 101 Occ=0.000000D+00 E= 5.176624D-01
MO Center= -1.7D+00, -8.5D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -11.631030 6 C s 80 11.556501 3 C s
196 -10.290874 7 C s 227 10.293870 8 C py
255 9.723349 9 C px 139 9.583145 5 C px
81 8.295433 3 C px 51 6.701074 2 C s
285 -6.655870 10 C py 76 6.471511 3 C s
Vector 102 Occ=0.000000D+00 E= 5.287454D-01
MO Center= 3.3D-01, 6.1D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.645259 9 C s 168 12.984333 6 C px
255 -12.471837 9 C px 284 -12.411471 10 C px
196 -12.284186 7 C s 139 -12.034221 5 C px
167 11.923303 6 C s 140 11.837573 5 C py
80 -11.412360 3 C s 227 -8.770289 8 C py
Vector 103 Occ=0.000000D+00 E= 5.422121D-01
MO Center= -5.5D-01, -2.6D-01, 1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.479153 2 C s 196 13.235551 7 C s
167 -10.724458 6 C s 284 9.192300 10 C px
254 -8.245691 9 C s 140 -7.967120 5 C py
82 7.350479 3 C py 138 -7.037770 5 C s
81 6.544316 3 C px 139 6.143596 5 C px
Vector 104 Occ=0.000000D+00 E= 5.572191D-01
MO Center= 7.0D-01, -2.7D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.875389 3 C s 254 -23.277586 9 C s
138 22.709132 5 C s 139 19.452739 5 C px
225 16.734559 8 C s 283 -13.590015 10 C s
196 -12.447386 7 C s 169 11.163038 6 C py
197 8.886575 7 C px 227 -8.692713 8 C py
Vector 105 Occ=0.000000D+00 E= 5.593040D-01
MO Center= -1.4D+00, -8.5D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.911185 2 C s 196 -12.792462 7 C s
139 10.222419 5 C px 168 9.320179 6 C px
81 7.489815 3 C px 47 -6.761389 2 C s
82 6.793087 3 C py 197 6.322213 7 C px
169 6.088396 6 C py 283 -5.988067 10 C s
Vector 106 Occ=0.000000D+00 E= 5.659735D-01
MO Center= -3.1D-01, -1.1D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.462659 6 C s 140 6.371531 5 C py
197 5.872228 7 C px 168 5.402186 6 C px
196 -5.276739 7 C s 82 -5.104798 3 C py
227 -4.777841 8 C py 138 4.640648 5 C s
284 -4.571868 10 C px 279 4.336382 10 C s
Vector 107 Occ=0.000000D+00 E= 5.795557D-01
MO Center= 7.8D-02, -3.3D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.999852 9 C s 80 -10.239665 3 C s
283 8.689743 10 C s 139 -8.597332 5 C px
227 7.599915 8 C py 138 -7.041617 5 C s
134 5.588915 5 C s 250 -5.172784 9 C s
197 -4.973737 7 C px 163 4.884115 6 C s
Vector 108 Occ=0.000000D+00 E= 5.819070D-01
MO Center= -5.9D-02, -7.8D-02, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.088904 2 C s 163 6.049297 6 C s
225 -5.189627 8 C s 168 4.597025 6 C px
76 3.575417 3 C s 196 -3.565772 7 C s
279 -3.565745 10 C s 52 3.525964 2 C px
169 3.290990 6 C py 221 -3.290530 8 C s
Vector 109 Occ=0.000000D+00 E= 5.924140D-01
MO Center= -9.2D-01, -6.5D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.818605 7 C s 139 -10.435034 5 C px
51 -6.776709 2 C s 138 -6.432739 5 C s
82 -5.941901 3 C py 225 -5.696341 8 C s
168 -5.576173 6 C px 81 -3.780251 3 C px
76 -3.529189 3 C s 22 -3.496935 1 Cl s
Vector 110 Occ=0.000000D+00 E= 6.031678D-01
MO Center= 3.7D-02, -5.8D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.732643 1 Cl s 51 -6.180107 2 C s
255 5.810560 9 C px 279 5.682878 10 C s
284 5.311297 10 C px 254 -5.217503 9 C s
167 -4.863275 6 C s 81 4.546614 3 C px
80 4.188391 3 C s 53 4.053873 2 C py
Vector 111 Occ=0.000000D+00 E= 6.125077D-01
MO Center= 1.5D-01, -3.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.817227 3 C s 284 19.218170 10 C px
255 15.658460 9 C px 227 13.156590 8 C py
167 -12.997808 6 C s 283 12.545619 10 C s
168 -11.479266 6 C px 254 -11.491737 9 C s
225 -10.661400 8 C s 197 -9.103976 7 C px
Vector 112 Occ=0.000000D+00 E= 6.183109D-01
MO Center= -5.2D-01, -5.5D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.742827 10 C s 168 12.533857 6 C px
227 -11.752959 8 C py 255 -10.499102 9 C px
225 9.184186 8 C s 197 8.724796 7 C px
256 -7.878418 9 C py 167 7.767631 6 C s
284 -7.722852 10 C px 196 -6.393843 7 C s
Vector 113 Occ=0.000000D+00 E= 6.244170D-01
MO Center= 4.5D-01, -1.2D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.182412 2 C s 196 -8.770615 7 C s
225 8.276800 8 C s 22 -7.986463 1 Cl s
279 6.462483 10 C s 227 5.892385 8 C py
254 5.539986 9 C s 76 -4.367916 3 C s
138 3.703559 5 C s 167 -3.592955 6 C s
Vector 114 Occ=0.000000D+00 E= 6.386280D-01
MO Center= 6.0D-01, -2.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 19.206284 10 C s 168 -16.088944 6 C px
196 15.009716 7 C s 225 -14.204425 8 C s
227 13.724336 8 C py 51 -13.018067 2 C s
256 12.127539 9 C py 197 -11.752163 7 C px
255 11.643910 9 C px 284 11.263340 10 C px
Vector 115 Occ=0.000000D+00 E= 6.485563D-01
MO Center= -2.1D-01, -8.3D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -13.599366 8 C s 80 13.184685 3 C s
283 7.321516 10 C s 22 -5.971461 1 Cl s
279 -5.995836 10 C s 169 5.936880 6 C py
138 5.659588 5 C s 192 5.177260 7 C s
167 5.100281 6 C s 250 4.647751 9 C s
Vector 116 Occ=0.000000D+00 E= 6.493745D-01
MO Center= 9.1D-01, 4.7D-01, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.902333 6 C s 284 -14.402771 10 C px
168 14.031525 6 C px 254 13.689064 9 C s
139 -12.904769 5 C px 196 -11.828023 7 C s
80 -11.767303 3 C s 255 -10.418474 9 C px
285 10.031491 10 C py 227 -9.845995 8 C py
Vector 117 Occ=0.000000D+00 E= 6.633242D-01
MO Center= 1.1D+00, 7.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.493386 7 C s 254 -12.474426 9 C s
284 11.197481 10 C px 167 -10.081219 6 C s
80 9.278402 3 C s 140 -9.132007 5 C py
225 -7.930458 8 C s 168 -7.132060 6 C px
221 -7.163214 8 C s 256 7.009631 9 C py
Vector 118 Occ=0.000000D+00 E= 6.744506D-01
MO Center= 9.5D-01, -3.3D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.994744 8 C s 47 6.656642 2 C s
51 -6.471167 2 C s 254 5.844166 9 C s
22 -5.703347 1 Cl s 227 5.419901 8 C py
81 -4.077284 3 C px 139 -4.057114 5 C px
76 -3.942829 3 C s 196 -3.873215 7 C s
Vector 119 Occ=0.000000D+00 E= 6.782358D-01
MO Center= 9.8D-01, 2.8D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.823995 2 C s 168 18.240162 6 C px
196 -17.590182 7 C s 80 -16.804409 3 C s
254 16.513252 9 C s 284 -13.674185 10 C px
140 12.596884 5 C py 197 11.945812 7 C px
227 -11.891959 8 C py 255 -11.653319 9 C px
Vector 120 Occ=0.000000D+00 E= 6.825681D-01
MO Center= 1.9D-02, 7.3D-02, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.877094 2 C s 139 12.696281 5 C px
138 9.830542 5 C s 196 -9.730024 7 C s
47 9.391460 2 C s 254 -8.482368 9 C s
168 7.748377 6 C px 80 7.496177 3 C s
169 7.107758 6 C py 283 -6.245816 10 C s
Vector 121 Occ=0.000000D+00 E= 6.864110D-01
MO Center= 3.2D-01, 3.0D-02, 1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.150357 8 C s 51 -14.501455 2 C s
284 -13.612120 10 C px 283 -10.792286 10 C s
256 -9.616940 9 C py 80 -8.936428 3 C s
167 8.731898 6 C s 81 -8.607959 3 C px
139 -8.645913 5 C px 255 -7.342658 9 C px
Vector 122 Occ=0.000000D+00 E= 7.043943D-01
MO Center= 1.2D+00, 3.7D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.125369 8 C s 196 -11.151603 7 C s
284 -7.074743 10 C px 283 -6.287154 10 C s
138 5.945772 5 C s 6 3.827508 1 Cl s
22 -3.722594 1 Cl s 47 3.337821 2 C s
254 3.145321 9 C s 250 2.913677 9 C s
Vector 123 Occ=0.000000D+00 E= 7.097590D-01
MO Center= -4.1D-01, -4.2D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.964149 3 C s 254 -20.731476 9 C s
284 12.866917 10 C px 196 10.522807 7 C s
51 -8.610565 2 C s 140 -8.552158 5 C py
139 7.938156 5 C px 255 7.815731 9 C px
225 -7.300881 8 C s 6 7.192160 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200106D-01
MO Center= 1.0D+00, 9.9D-01, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.100423 8 C s 196 -9.954504 7 C s
284 -7.889943 10 C px 283 -6.513202 10 C s
51 -5.495953 2 C s 138 4.896389 5 C s
255 -4.233035 9 C px 254 3.846429 9 C s
80 -3.753948 3 C s 256 -3.587012 9 C py
Vector 125 Occ=0.000000D+00 E= 7.246285D-01
MO Center= 9.8D-01, 4.6D-02, 2.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.571027 3 C s 227 -4.679463 8 C py
283 -4.334664 10 C s 255 -3.761638 9 C px
279 3.678560 10 C s 6 -3.633994 1 Cl s
254 -3.642724 9 C s 47 -3.495741 2 C s
256 -2.991296 9 C py 80 -2.915348 3 C s
Vector 126 Occ=0.000000D+00 E= 7.298343D-01
MO Center= 2.0D+00, 1.2D+00, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.669764 2 C s 225 -16.422735 8 C s
192 -9.664099 7 C s 255 8.863583 9 C px
82 8.775711 3 C py 81 8.411281 3 C px
76 -7.885582 3 C s 283 7.364076 10 C s
227 5.969896 8 C py 140 -5.890575 5 C py
Vector 127 Occ=0.000000D+00 E= 7.484441D-01
MO Center= 6.9D-02, -6.3D-01, 5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.909973 2 C s 80 -18.924446 3 C s
284 -15.477785 10 C px 255 -14.788882 9 C px
227 -13.185479 8 C py 168 12.970839 6 C px
76 -12.835078 3 C s 254 11.079230 9 C s
197 10.496640 7 C px 140 10.369632 5 C py
Vector 128 Occ=0.000000D+00 E= 7.571082D-01
MO Center= 7.5D-01, 5.3D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.895347 3 C s 168 10.377102 6 C px
51 9.292268 2 C s 196 -9.328107 7 C s
279 8.863676 10 C s 81 8.008915 3 C px
250 -7.946341 9 C s 225 -7.856459 8 C s
254 -7.836365 9 C s 197 7.281663 7 C px
Vector 129 Occ=0.000000D+00 E= 7.671977D-01
MO Center= 1.1D+00, 8.9D-03, -8.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.155841 2 C s 80 -17.093874 3 C s
227 -13.982522 8 C py 196 13.726856 7 C s
138 -12.435382 5 C s 255 -12.045229 9 C px
225 -10.033592 8 C s 167 9.346954 6 C s
139 -8.358141 5 C px 197 8.345537 7 C px
Vector 130 Occ=0.000000D+00 E= 7.696127D-01
MO Center= 1.0D+00, 4.3D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.563726 8 C s 80 -10.737042 3 C s
284 -7.448985 10 C px 250 7.255030 9 C s
51 6.812623 2 C s 256 -6.449950 9 C py
283 -6.086946 10 C s 76 5.494713 3 C s
254 5.216079 9 C s 167 -4.010106 6 C s
Vector 131 Occ=0.000000D+00 E= 7.793534D-01
MO Center= 6.0D-01, 9.5D-02, -8.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.639466 3 C s 139 17.024699 5 C px
254 -16.319967 9 C s 51 13.212062 2 C s
285 -12.000061 10 C py 196 -11.660750 7 C s
138 11.433038 5 C s 163 9.828829 6 C s
167 -8.940945 6 C s 81 8.590669 3 C px
Vector 132 Occ=0.000000D+00 E= 7.869408D-01
MO Center= 2.0D+00, 2.9D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 28.079212 8 C s 221 -17.148898 8 C s
196 -16.955160 7 C s 51 -16.058163 2 C s
284 -14.238310 10 C px 283 -11.502766 10 C s
254 10.829777 9 C s 226 -10.714715 8 C px
250 9.814767 9 C s 138 8.062173 5 C s
Vector 133 Occ=0.000000D+00 E= 7.937377D-01
MO Center= 1.6D+00, 5.8D-02, -3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.375333 8 C s 283 -22.164157 10 C s
254 -20.452434 9 C s 138 16.183144 5 C s
221 -15.157633 8 C s 139 14.365251 5 C px
80 13.230510 3 C s 196 -11.303645 7 C s
250 11.331489 9 C s 256 -10.539761 9 C py
Vector 134 Occ=0.000000D+00 E= 8.020254D-01
MO Center= 1.1D+00, -2.6D-02, 1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 34.210346 7 C s 139 -18.720646 5 C px
51 -18.140250 2 C s 225 -16.180580 8 C s
138 -14.013555 5 C s 192 -12.318631 7 C s
167 10.381829 6 C s 163 9.357225 6 C s
168 -9.168686 6 C px 80 -8.938999 3 C s
Vector 135 Occ=0.000000D+00 E= 8.093081D-01
MO Center= -3.2D-01, -1.1D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.994250 2 C s 80 -9.632685 3 C s
138 -8.993504 5 C s 167 -8.241227 6 C s
196 7.308836 7 C s 22 -7.224608 1 Cl s
54 -5.590208 2 C pz 139 5.478073 5 C px
81 4.833188 3 C px 82 4.840166 3 C py
Vector 136 Occ=0.000000D+00 E= 8.116906D-01
MO Center= 1.4D+00, 1.2D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.940779 2 C s 196 27.183224 7 C s
254 -15.864529 9 C s 138 -12.000035 5 C s
140 -9.057342 5 C py 226 9.022038 8 C px
285 8.796107 10 C py 82 8.485210 3 C py
284 8.122524 10 C px 167 -7.480696 6 C s
Vector 137 Occ=0.000000D+00 E= 8.214754D-01
MO Center= 1.3D+00, 6.0D-01, -3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.583920 9 C s 225 -18.953153 8 C s
196 -17.271313 7 C s 168 15.153798 6 C px
139 -13.450502 5 C px 140 12.818241 5 C py
167 10.583454 6 C s 256 10.163339 9 C py
283 9.797290 10 C s 250 -9.667514 9 C s
Vector 138 Occ=0.000000D+00 E= 8.272142D-01
MO Center= 1.3D+00, 7.5D-01, -7.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.629706 9 C s 139 -6.786772 5 C px
225 -6.801554 8 C s 80 -6.453535 3 C s
163 -5.901388 6 C s 283 5.784623 10 C s
250 -4.884085 9 C s 138 -4.821143 5 C s
226 4.806781 8 C px 192 4.597234 7 C s
Vector 139 Occ=0.000000D+00 E= 8.311397D-01
MO Center= 1.2D+00, 1.2D+00, -1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.731425 8 C s 254 -19.379666 9 C s
168 -15.983753 6 C px 80 14.110431 3 C s
139 13.839391 5 C px 167 -13.401185 6 C s
140 -11.955575 5 C py 226 -9.854699 8 C px
283 -8.938127 10 C s 169 8.597525 6 C py
Vector 140 Occ=0.000000D+00 E= 8.392022D-01
MO Center= 6.7D-01, 1.9D-01, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.846796 9 C s 80 -15.961004 3 C s
139 -11.643273 5 C px 196 -11.309765 7 C s
140 9.808042 5 C py 134 9.326788 5 C s
168 8.893349 6 C px 284 -8.321848 10 C px
51 7.844215 2 C s 138 -6.570800 5 C s
Vector 141 Occ=0.000000D+00 E= 8.518586D-01
MO Center= 4.7D-01, 1.6D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.120671 2 C s 76 13.618557 3 C s
134 -10.856728 5 C s 256 9.769864 9 C py
279 8.440803 10 C s 250 -8.148404 9 C s
163 6.418883 6 C s 284 6.372541 10 C px
225 -6.315190 8 C s 283 6.154091 10 C s
Vector 142 Occ=0.000000D+00 E= 8.543253D-01
MO Center= 1.0D+00, 3.3D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.863129 9 C s 225 -10.234256 8 C s
196 -10.173885 7 C s 168 7.688710 6 C px
283 7.026561 10 C s 139 -6.473471 5 C px
167 6.140280 6 C s 140 5.087911 5 C py
134 -4.661169 5 C s 226 4.673594 8 C px
Vector 143 Occ=0.000000D+00 E= 8.708703D-01
MO Center= 8.9D-01, 2.7D-01, -1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.600655 5 C s 80 -6.837867 3 C s
225 6.036062 8 C s 192 -5.250498 7 C s
221 -4.305327 8 C s 284 -3.918551 10 C px
281 -3.505782 10 C py 163 3.423482 6 C s
81 -3.369685 3 C px 254 3.232406 9 C s
Vector 144 Occ=0.000000D+00 E= 8.769816D-01
MO Center= 6.0D-01, 2.2D-01, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.209691 7 C s 51 -7.535790 2 C s
163 -7.555109 6 C s 254 -7.143574 9 C s
76 5.210945 3 C s 279 4.950660 10 C s
225 -4.306425 8 C s 284 4.311990 10 C px
80 3.938051 3 C s 82 -3.948481 3 C py
Vector 145 Occ=0.000000D+00 E= 8.863454D-01
MO Center= 5.5D-01, 5.4D-01, 2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.463038 3 C s 279 8.091733 10 C s
138 7.861256 5 C s 196 -7.125621 7 C s
163 -6.319731 6 C s 168 5.787243 6 C px
197 5.283433 7 C px 254 -5.200378 9 C s
225 -4.261488 8 C s 109 -4.225109 4 O s
Vector 146 Occ=0.000000D+00 E= 9.106405D-01
MO Center= 6.8D-01, 2.8D-01, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.098490 7 C s 279 -4.567815 10 C s
254 -4.306690 9 C s 163 -3.965718 6 C s
250 3.613583 9 C s 139 3.477242 5 C px
221 -3.444733 8 C s 6 -3.049210 1 Cl s
168 -3.062298 6 C px 47 2.914640 2 C s
Vector 147 Occ=0.000000D+00 E= 9.235529D-01
MO Center= 1.4D+00, 3.4D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.128457 6 C s 192 -15.300420 7 C s
279 14.417747 10 C s 250 -13.928181 9 C s
134 -13.028369 5 C s 221 12.295193 8 C s
227 8.441233 8 C py 254 8.114009 9 C s
255 6.734950 9 C px 225 -6.308081 8 C s
Vector 148 Occ=0.000000D+00 E= 9.374278D-01
MO Center= 2.1D-01, 3.0D-02, -8.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -13.082495 7 C s 163 12.956401 6 C s
80 -8.862759 3 C s 139 -7.231282 5 C px
255 -5.706237 9 C px 221 5.600876 8 C s
227 -5.590440 8 C py 51 5.472363 2 C s
285 5.485538 10 C py 167 5.335066 6 C s
Vector 149 Occ=0.000000D+00 E= 9.593133D-01
MO Center= 1.2D+00, 1.6D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.287203 3 C s 196 -11.206082 7 C s
139 10.069006 5 C px 47 -8.707668 2 C s
284 7.760111 10 C px 255 7.382817 9 C px
227 6.941000 8 C py 138 6.843640 5 C s
225 -6.755665 8 C s 192 6.713493 7 C s
Vector 150 Occ=0.000000D+00 E= 9.644838D-01
MO Center= 1.8D-01, 1.4D-03, 5.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.976860 2 C s 225 6.728169 8 C s
283 -6.211207 10 C s 80 -5.703977 3 C s
284 -5.639644 10 C px 227 -5.242340 8 C py
163 -5.183814 6 C s 77 5.080031 3 C px
255 -4.825110 9 C px 135 4.305846 5 C px
Vector 151 Occ=0.000000D+00 E= 9.713627D-01
MO Center= 1.1D+00, 6.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 14.681992 6 C px 227 -13.163996 8 C py
197 12.540135 7 C px 51 12.099232 2 C s
47 -11.371476 2 C s 167 9.130079 6 C s
254 -7.802039 9 C s 165 -7.591753 6 C py
283 -7.524238 10 C s 225 -7.212181 8 C s
Vector 152 Occ=0.000000D+00 E= 9.895158D-01
MO Center= 6.5D-01, -2.3D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.210683 10 C s 225 -5.816941 8 C s
168 -5.722128 6 C px 51 -5.355643 2 C s
196 5.117812 7 C s 227 4.683616 8 C py
256 4.289275 9 C py 82 -4.237098 3 C py
197 -3.951647 7 C px 192 3.674198 7 C s
Vector 153 Occ=0.000000D+00 E= 1.010801D+00
MO Center= 5.6D-01, 7.6D-02, -3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.229984 8 C s 279 -4.767593 10 C s
134 4.475840 5 C s 80 -3.867291 3 C s
284 -3.494321 10 C px 283 -3.045552 10 C s
136 -2.878401 5 C py 221 -2.578056 8 C s
139 -2.537896 5 C px 256 -2.341514 9 C py
Vector 154 Occ=0.000000D+00 E= 1.018826D+00
MO Center= 5.0D-01, 2.0D-01, 4.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.956648 5 C py 163 -10.489238 6 C s
284 8.860682 10 C px 280 -8.369581 10 C px
168 -8.287845 6 C px 167 -8.224559 6 C s
47 -7.497310 2 C s 227 7.483731 8 C py
255 7.176038 9 C px 197 -6.565730 7 C px
Vector 155 Occ=0.000000D+00 E= 1.034575D+00
MO Center= 6.3D-01, 3.3D-01, -1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.540762 2 C s 192 -8.883624 7 C s
279 6.554989 10 C s 51 -6.094735 2 C s
250 -5.639870 9 C s 167 5.338467 6 C s
284 -5.031558 10 C px 76 -4.954094 3 C s
221 4.735527 8 C s 225 4.696974 8 C s
Vector 156 Occ=0.000000D+00 E= 1.073073D+00
MO Center= 5.0D-01, 1.5D-02, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.521839 5 C s 76 -8.904688 3 C s
51 -5.503107 2 C s 225 4.605537 8 C s
196 -4.152342 7 C s 77 -3.959892 3 C px
284 -3.670385 10 C px 254 3.181892 9 C s
163 -3.011072 6 C s 165 2.833190 6 C py
Vector 157 Occ=0.000000D+00 E= 1.087662D+00
MO Center= 2.2D-01, 1.6D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.096518 5 C s 136 -8.299210 5 C py
78 7.484502 3 C py 254 7.002663 9 C s
109 -6.028468 4 O s 139 -5.732810 5 C px
168 -5.213652 6 C px 163 4.773646 6 C s
279 -4.770075 10 C s 80 -4.457869 3 C s
Vector 158 Occ=0.000000D+00 E= 1.135354D+00
MO Center= 9.4D-01, 9.3D-02, 7.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.251288 7 C s 221 -17.697738 8 C s
134 16.783549 5 C s 250 16.219358 9 C s
163 -15.502978 6 C s 279 -12.216846 10 C s
252 8.728838 9 C py 47 -8.252815 2 C s
222 8.265232 8 C px 80 -6.367920 3 C s
Vector 159 Occ=0.000000D+00 E= 1.151064D+00
MO Center= 4.8D-01, -5.0D-03, 2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.176049 9 C s 279 -12.988466 10 C s
221 -10.211878 8 C s 135 9.831296 5 C px
192 7.607695 7 C s 77 6.748235 3 C px
168 -6.217334 6 C px 283 5.977077 10 C s
284 5.446870 10 C px 76 5.408332 3 C s
Vector 160 Occ=0.000000D+00 E= 1.154198D+00
MO Center= 9.1D-01, 1.7D-01, 5.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.758094 10 C s 250 -12.241596 9 C s
221 8.494294 8 C s 281 5.491109 10 C py
136 5.313893 5 C py 252 -4.999611 9 C py
134 -4.778058 5 C s 78 -3.871183 3 C py
192 -3.830577 7 C s 6 -3.708013 1 Cl s
Vector 161 Occ=0.000000D+00 E= 1.167810D+00
MO Center= 4.4D-01, 1.6D-01, 5.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.557950 10 C s 254 11.525814 9 C s
250 -11.089462 9 C s 221 10.157829 8 C s
80 -9.961557 3 C s 136 9.310186 5 C py
139 -8.531858 5 C px 281 7.892370 10 C py
192 -6.718401 7 C s 138 -6.520952 5 C s
Vector 162 Occ=0.000000D+00 E= 1.181756D+00
MO Center= 1.6D-01, 1.5D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.924508 3 C s 163 -8.376078 6 C s
135 8.260303 5 C px 136 6.283259 5 C py
80 -5.570890 3 C s 134 -5.279694 5 C s
196 4.606943 7 C s 225 4.480794 8 C s
77 3.866006 3 C px 279 3.851670 10 C s
Vector 163 Occ=0.000000D+00 E= 1.196484D+00
MO Center= 8.9D-02, 3.8D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.850147 10 C s 254 12.629164 9 C s
139 -10.071798 5 C px 80 -9.343836 3 C s
135 -8.605195 5 C px 138 -8.165243 5 C s
164 7.727543 6 C px 283 7.184639 10 C s
136 7.056038 5 C py 76 -6.749639 3 C s
Vector 164 Occ=0.000000D+00 E= 1.198532D+00
MO Center= 1.1D+00, -1.0D-02, -8.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.234124 5 C s 279 -6.554997 10 C s
196 -5.969967 7 C s 136 -4.624552 5 C py
168 4.603733 6 C px 221 -4.480848 8 C s
192 4.424304 7 C s 76 -4.286687 3 C s
281 -3.603360 10 C py 138 3.453283 5 C s
Vector 165 Occ=0.000000D+00 E= 1.222774D+00
MO Center= -7.2D-02, 4.4D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.301830 3 C s 250 -5.056363 9 C s
225 -4.713420 8 C s 76 -3.637514 3 C s
284 3.638495 10 C px 109 3.573906 4 O s
196 -3.192145 7 C s 256 2.525591 9 C py
136 -2.509970 5 C py 82 -2.478059 3 C py
Vector 166 Occ=0.000000D+00 E= 1.238601D+00
MO Center= 1.4D+00, 8.0D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.866244 10 C s 163 -3.106098 6 C s
80 2.760386 3 C s 250 -2.325728 9 C s
47 2.157249 2 C s 82 -1.891858 3 C py
136 1.738497 5 C py 138 1.684885 5 C s
281 1.692526 10 C py 221 1.654165 8 C s
Vector 167 Occ=0.000000D+00 E= 1.241474D+00
MO Center= 4.0D-01, 4.9D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 14.067868 5 C s 163 -13.986039 6 C s
192 13.929155 7 C s 279 -11.373536 10 C s
250 10.910336 9 C s 135 9.577972 5 C px
221 -8.489770 8 C s 281 -7.724399 10 C py
164 -6.203322 6 C px 252 6.124362 9 C py
Vector 168 Occ=0.000000D+00 E= 1.251061D+00
MO Center= 2.7D-01, 2.4D-01, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.514754 6 C s 167 10.246803 6 C s
134 -9.684149 5 C s 139 -8.367132 5 C px
168 8.074064 6 C px 221 7.521853 8 C s
51 -7.243148 2 C s 80 -7.137677 3 C s
47 -6.824247 2 C s 227 -6.796261 8 C py
Vector 169 Occ=0.000000D+00 E= 1.262526D+00
MO Center= -6.9D-01, 4.4D-01, 5.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.859929 5 C px 134 -4.774784 5 C s
80 4.678805 3 C s 284 4.351354 10 C px
225 -4.302067 8 C s 250 -3.881165 9 C s
285 -3.615979 10 C py 279 3.581178 10 C s
81 3.465214 3 C px 255 3.412854 9 C px
Vector 170 Occ=0.000000D+00 E= 1.271771D+00
MO Center= 8.4D-01, 2.8D-01, 7.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.459217 10 C s 135 -11.186441 5 C px
76 -9.781694 3 C s 51 -8.678629 2 C s
221 8.664004 8 C s 134 -6.826369 5 C s
281 6.598663 10 C py 139 -6.557967 5 C px
250 -6.151221 9 C s 254 6.049567 9 C s
Vector 171 Occ=0.000000D+00 E= 1.288320D+00
MO Center= -2.3D-01, 2.1D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.555103 10 C s 134 -13.847800 5 C s
250 -11.670305 9 C s 221 8.559101 8 C s
192 -8.108278 7 C s 163 8.055027 6 C s
281 7.181971 10 C py 196 6.596176 7 C s
135 -6.311915 5 C px 47 -5.567537 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297533D+00
MO Center= -9.7D-01, 2.9D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.636398 2 C s 134 -7.413251 5 C s
105 -5.729196 4 O s 78 4.517794 3 C py
80 4.436465 3 C s 279 4.214343 10 C s
254 -4.098426 9 C s 163 3.797248 6 C s
51 -3.761412 2 C s 192 -3.519199 7 C s
Vector 173 Occ=0.000000D+00 E= 1.312792D+00
MO Center= -1.2D-01, 7.5D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.086873 2 C s 167 -9.531957 6 C s
284 7.935159 10 C px 250 -7.730002 9 C s
81 7.571937 3 C px 76 7.251391 3 C s
196 7.018026 7 C s 138 -5.928418 5 C s
139 5.543784 5 C px 82 5.501229 3 C py
Vector 174 Occ=0.000000D+00 E= 1.318576D+00
MO Center= 6.2D-01, 2.9D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.513283 2 C s 279 -10.799259 10 C s
76 -10.143915 3 C s 47 9.926824 2 C s
250 9.283261 9 C s 225 -7.696169 8 C s
168 7.168126 6 C px 136 -6.103238 5 C py
134 5.492878 5 C s 197 5.408304 7 C px
Vector 175 Occ=0.000000D+00 E= 1.334853D+00
MO Center= 1.3D+00, 7.9D-02, -8.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.998328 10 C s 80 -4.565209 3 C s
284 -4.179379 10 C px 192 -4.115074 7 C s
196 -3.925540 7 C s 283 -3.866986 10 C s
140 3.467057 5 C py 254 3.429190 9 C s
168 3.242926 6 C px 163 -3.108748 6 C s
Vector 176 Occ=0.000000D+00 E= 1.347012D+00
MO Center= 8.8D-01, 1.2D+00, -3.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.890719 7 C s 279 -9.860019 10 C s
76 8.290026 3 C s 164 -7.805249 6 C px
135 7.179130 5 C px 225 -7.142993 8 C s
134 -6.638635 5 C s 196 -6.667490 7 C s
80 6.426448 3 C s 223 -4.914088 8 C py
Vector 177 Occ=0.000000D+00 E= 1.358741D+00
MO Center= 6.5D-01, 5.4D-01, -2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.407470 5 C s 250 -7.111614 9 C s
80 -6.288702 3 C s 254 5.853529 9 C s
227 4.619595 8 C py 163 4.497150 6 C s
197 -4.390156 7 C px 139 -4.331532 5 C px
167 -4.225595 6 C s 225 4.054144 8 C s
Vector 178 Occ=0.000000D+00 E= 1.366806D+00
MO Center= 9.1D-01, 4.1D-01, -4.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.512419 7 C s 227 -9.484898 8 C py
167 9.009942 6 C s 168 7.444173 6 C px
255 -7.453932 9 C px 223 7.019450 8 C py
279 6.777094 10 C s 197 6.403315 7 C px
251 6.178829 9 C px 283 -5.314607 10 C s
Vector 179 Occ=0.000000D+00 E= 1.385118D+00
MO Center= 2.1D-01, 5.7D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.669796 3 C s 51 -14.512881 2 C s
225 12.008045 8 C s 134 -11.344830 5 C s
135 10.962524 5 C px 168 -9.663663 6 C px
163 -9.425181 6 C s 77 8.431516 3 C px
221 5.751710 8 C s 165 5.693311 6 C py
Vector 180 Occ=0.000000D+00 E= 1.394659D+00
MO Center= -3.8D-01, 2.3D-02, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.156175 2 C s 250 -5.271012 9 C s
192 -4.641914 7 C s 280 4.603491 10 C px
221 4.563583 8 C s 82 4.425857 3 C py
196 4.000555 7 C s 251 3.582804 9 C px
78 3.436684 3 C py 163 3.363481 6 C s
Vector 181 Occ=0.000000D+00 E= 1.402312D+00
MO Center= -3.3D-01, 6.4D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.200233 3 C s 136 -6.022993 5 C py
254 6.038653 9 C s 47 5.928655 2 C s
167 5.787855 6 C s 196 -5.804376 7 C s
81 -5.219710 3 C px 163 5.208619 6 C s
78 4.549758 3 C py 140 4.338860 5 C py
Vector 182 Occ=0.000000D+00 E= 1.420233D+00
MO Center= 3.2D-01, 5.9D-02, 3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.555539 7 C s 47 -5.415272 2 C s
134 4.856735 5 C s 225 -4.682993 8 C s
138 -3.429149 5 C s 283 3.429755 10 C s
251 -3.273633 9 C px 77 -2.896541 3 C px
255 2.676489 9 C px 227 2.516482 8 C py
Vector 183 Occ=0.000000D+00 E= 1.441305D+00
MO Center= 9.1D-01, 7.6D-03, 9.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.113025 9 C s 280 -6.390611 10 C px
251 -5.163479 9 C px 225 -4.583183 8 C s
196 4.182412 7 C s 279 -4.039583 10 C s
136 3.926193 5 C py 138 -3.269480 5 C s
51 3.003096 2 C s 76 -2.631675 3 C s
Vector 184 Occ=0.000000D+00 E= 1.455245D+00
MO Center= 6.6D-01, 3.4D-01, 6.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.518785 5 C s 163 -8.634495 6 C s
279 -8.457987 10 C s 105 -7.795328 4 O s
76 6.596750 3 C s 80 -6.377121 3 C s
254 5.827790 9 C s 221 4.930005 8 C s
77 -3.843514 3 C px 165 3.690669 6 C py
Vector 185 Occ=0.000000D+00 E= 1.463318D+00
MO Center= 3.7D-01, 4.7D-02, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -10.496310 10 C s 250 9.683839 9 C s
225 -7.845801 8 C s 283 7.665406 10 C s
280 -7.568151 10 C px 251 -6.219805 9 C px
284 6.002344 10 C px 255 5.948482 9 C px
196 5.683358 7 C s 80 5.589349 3 C s
Vector 186 Occ=0.000000D+00 E= 1.471328D+00
MO Center= 9.0D-01, 1.3D-01, 5.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.477670 10 C s 134 -10.835637 5 C s
254 -10.203280 9 C s 80 9.077317 3 C s
163 -8.077860 6 C s 139 7.586983 5 C px
225 5.712179 8 C s 192 5.638557 7 C s
138 5.093206 5 C s 81 4.480949 3 C px
Vector 187 Occ=0.000000D+00 E= 1.484351D+00
MO Center= 1.0D+00, 2.2D-01, 4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.821698 10 C s 134 -5.659603 5 C s
225 5.364573 8 C s 47 -4.723987 2 C s
250 -4.737842 9 C s 283 -4.715537 10 C s
51 4.339560 2 C s 256 -3.947950 9 C py
76 -3.623600 3 C s 136 3.279179 5 C py
Vector 188 Occ=0.000000D+00 E= 1.498348D+00
MO Center= 1.1D+00, -1.4D-01, -8.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.732106 8 C s 196 8.319447 7 C s
284 6.493988 10 C px 76 5.943245 3 C s
254 -5.852669 9 C s 105 5.281975 4 O s
77 4.502519 3 C px 135 3.701865 5 C px
283 3.647787 10 C s 51 3.605748 2 C s
Vector 189 Occ=0.000000D+00 E= 1.507658D+00
MO Center= 1.1D+00, -1.6D-01, -7.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.755884 10 C s 250 -9.300155 9 C s
80 -9.235536 3 C s 76 7.091008 3 C s
192 6.241630 7 C s 138 -5.632875 5 C s
275 -4.687160 10 C s 285 4.705149 10 C py
134 -4.654370 5 C s 254 4.409057 9 C s
Vector 190 Occ=0.000000D+00 E= 1.510794D+00
MO Center= 1.2D+00, 6.7D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.819701 9 C s 192 -7.425997 7 C s
221 -5.412102 8 C s 223 5.131096 8 C py
279 4.628907 10 C s 134 4.066276 5 C s
252 3.889264 9 C py 76 -3.428056 3 C s
225 3.052979 8 C s 284 -3.063199 10 C px
Vector 191 Occ=0.000000D+00 E= 1.516512D+00
MO Center= 1.1D+00, 2.6D-01, -4.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.269290 5 C s 250 -13.339950 9 C s
254 8.339616 9 C s 80 -7.869374 3 C s
139 -7.239307 5 C px 280 6.649417 10 C px
76 -6.090929 3 C s 279 5.624130 10 C s
251 5.081052 9 C px 285 4.388305 10 C py
Vector 192 Occ=0.000000D+00 E= 1.523384D+00
MO Center= 1.3D+00, 3.7D-01, -1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.390159 9 C s 221 -12.238175 8 C s
163 9.310150 6 C s 252 8.573832 9 C py
136 -7.721187 5 C py 223 7.504762 8 C py
227 -6.551869 8 C py 255 -6.571901 9 C px
279 -6.193946 10 C s 192 -6.004708 7 C s
Vector 193 Occ=0.000000D+00 E= 1.546512D+00
MO Center= 2.0D+00, 1.2D+00, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.854453 5 C px 225 6.647271 8 C s
167 -6.551926 6 C s 250 6.406284 9 C s
80 5.222916 3 C s 134 -5.237997 5 C s
227 5.060466 8 C py 51 5.012486 2 C s
197 -3.995542 7 C px 223 -3.969577 8 C py
Vector 194 Occ=0.000000D+00 E= 1.549257D+00
MO Center= 1.9D+00, 6.9D-01, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.169487 5 C s 192 -8.107342 7 C s
163 -6.566394 6 C s 255 6.295082 9 C px
225 -6.088356 8 C s 80 5.933475 3 C s
221 5.265912 8 C s 283 4.964108 10 C s
51 -4.586946 2 C s 222 -4.144409 8 C px
Vector 195 Occ=0.000000D+00 E= 1.560153D+00
MO Center= 4.0D-01, 6.5D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.442023 5 C py 163 -6.870310 6 C s
51 6.628253 2 C s 164 6.404069 6 C px
196 6.320938 7 C s 165 6.284727 6 C py
167 -5.999552 6 C s 135 5.931603 5 C px
134 5.393978 5 C s 284 5.369353 10 C px
Vector 196 Occ=0.000000D+00 E= 1.573742D+00
MO Center= 1.3D+00, 3.9D-01, -8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.421176 5 C py 279 6.646141 10 C s
221 6.348129 8 C s 192 -6.229846 7 C s
250 -5.584445 9 C s 252 -4.297238 9 C py
164 4.253102 6 C px 223 -3.656891 8 C py
255 3.483068 9 C px 165 3.381908 6 C py
Vector 197 Occ=0.000000D+00 E= 1.579853D+00
MO Center= 1.1D+00, 3.6D-03, -6.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.307472 8 C s 80 -9.124050 3 C s
138 -6.898671 5 C s 196 6.878343 7 C s
254 6.785011 9 C s 169 -6.291046 6 C py
192 -5.316207 7 C s 197 -4.951013 7 C px
285 4.729903 10 C py 139 -4.501909 5 C px
Vector 198 Occ=0.000000D+00 E= 1.599107D+00
MO Center= 1.1D-01, -1.7D-01, 3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.560329 2 C s 283 -7.368595 10 C s
254 -7.126234 9 C s 225 6.848348 8 C s
221 -5.934109 8 C s 136 -5.676605 5 C py
196 5.578874 7 C s 280 5.149295 10 C px
227 -5.107927 8 C py 250 -5.120428 9 C s
Vector 199 Occ=0.000000D+00 E= 1.624834D+00
MO Center= 9.4D-02, 3.8D-01, 4.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.887154 5 C py 279 11.309677 10 C s
281 7.740398 10 C py 163 -7.146176 6 C s
76 5.935409 3 C s 168 -5.850208 6 C px
192 5.673483 7 C s 196 5.586914 7 C s
165 5.032837 6 C py 78 -4.781633 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635634D+00
MO Center= 1.3D+00, 5.6D-01, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 17.556810 7 C s 134 13.031513 5 C s
163 -11.408849 6 C s 279 -11.079129 10 C s
221 -10.903504 8 C s 250 10.399339 9 C s
47 -7.173392 2 C s 254 -5.323121 9 C s
222 4.717583 8 C px 252 4.464076 9 C py
Vector 201 Occ=0.000000D+00 E= 1.655538D+00
MO Center= 7.8D-02, 1.9D-02, 4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.660070 2 C s 225 9.297885 8 C s
163 -7.215227 6 C s 168 -6.379579 6 C px
134 5.326833 5 C s 165 4.932740 6 C py
51 -4.824554 2 C s 136 4.787721 5 C py
135 4.177682 5 C px 43 -4.012081 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675302D+00
MO Center= -2.0D-01, -1.7D-01, 7.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.756690 2 C s 80 -16.888894 3 C s
134 16.371108 5 C s 279 -16.048274 10 C s
254 11.885747 9 C s 76 -10.731321 3 C s
47 8.399309 2 C s 163 -8.094352 6 C s
284 -7.858969 10 C px 138 -7.698302 5 C s
Vector 203 Occ=0.000000D+00 E= 1.687722D+00
MO Center= 1.1D+00, 3.4D-01, -1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.942283 8 C s 196 -13.003275 7 C s
221 -10.561041 8 C s 283 -6.536443 10 C s
192 6.367223 7 C s 47 6.098676 2 C s
226 -5.857093 8 C px 134 -5.724070 5 C s
138 5.751190 5 C s 250 5.587544 9 C s
Vector 204 Occ=0.000000D+00 E= 1.695643D+00
MO Center= 2.2D+00, 4.3D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.161583 8 C s 221 -17.167727 8 C s
196 -16.006244 7 C s 192 14.686084 7 C s
250 14.151363 9 C s 138 12.785928 5 C s
283 -11.852283 10 C s 279 -9.260908 10 C s
51 -8.416835 2 C s 226 -8.071534 8 C px
Vector 205 Occ=0.000000D+00 E= 1.705507D+00
MO Center= 1.2D+00, 9.8D-01, -5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.170247 9 C s 163 -18.545090 6 C s
51 -16.638991 2 C s 196 -15.624888 7 C s
192 13.422700 7 C s 139 -13.252369 5 C px
140 11.493402 5 C py 167 8.877368 6 C s
283 8.722533 10 C s 256 8.528478 9 C py
Vector 206 Occ=0.000000D+00 E= 1.708866D+00
MO Center= 6.6D-01, -6.1D-01, 5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.705814 10 C s 51 16.443253 2 C s
196 -16.032681 7 C s 250 -13.362431 9 C s
134 -11.704195 5 C s 163 11.432502 6 C s
221 7.613926 8 C s 192 -6.125350 7 C s
140 6.000655 5 C py 168 5.877662 6 C px
Vector 207 Occ=0.000000D+00 E= 1.744889D+00
MO Center= -4.2D-02, 9.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.412469 7 C s 134 -7.649409 5 C s
76 7.295162 3 C s 138 -7.265872 5 C s
47 -6.352670 2 C s 163 6.354728 6 C s
139 -4.625356 5 C px 225 -4.547270 8 C s
80 -4.523151 3 C s 72 -4.219744 3 C s
Vector 208 Occ=0.000000D+00 E= 1.778206D+00
MO Center= 8.1D-01, 5.4D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.341591 3 C s 80 4.173598 3 C s
134 -3.637341 5 C s 47 3.448664 2 C s
225 3.175685 8 C s 135 3.153503 5 C px
254 -3.115003 9 C s 138 2.827899 5 C s
51 -2.260522 2 C s 152 2.253044 5 C dyz
Vector 209 Occ=0.000000D+00 E= 1.812693D+00
MO Center= -8.4D-01, 2.9D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.415126 2 C s 51 -9.923427 2 C s
168 -7.199757 6 C px 135 6.088591 5 C px
77 5.810989 3 C px 80 5.800385 3 C s
134 -5.036943 5 C s 225 4.648184 8 C s
255 4.658593 9 C px 140 -4.600992 5 C py
Vector 210 Occ=0.000000D+00 E= 1.854975D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.286939 6 C px 227 -8.541146 8 C py
167 7.908384 6 C s 197 7.421639 7 C px
134 -6.397960 5 C s 255 -6.029106 9 C px
51 5.662924 2 C s 165 -5.343823 6 C py
140 5.146563 5 C py 136 -5.092832 5 C py
Vector 211 Occ=0.000000D+00 E= 1.872469D+00
MO Center= 1.4D+00, 3.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.460270 5 C s 250 7.423705 9 C s
279 -6.949898 10 C s 163 -6.457187 6 C s
281 -4.942814 10 C py 76 -4.185347 3 C s
330 3.511818 14 H s 6 3.346710 1 Cl s
221 -3.198327 8 C s 235 -2.875197 8 C dxx
Vector 212 Occ=0.000000D+00 E= 1.896178D+00
MO Center= 1.5D-01, -3.3D-01, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.458553 1 Cl s 227 6.095940 8 C py
283 4.870763 10 C s 255 4.782106 9 C px
197 -4.641388 7 C px 47 -3.773862 2 C s
284 3.705423 10 C px 168 -3.641060 6 C px
167 -3.444497 6 C s 169 -3.317733 6 C py
Vector 213 Occ=0.000000D+00 E= 1.917223D+00
MO Center= -8.2D-01, -9.7D-02, -4.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.977040 1 Cl s 225 -4.767899 8 C s
47 -3.577385 2 C s 22 -3.535819 1 Cl s
37 -3.229821 1 Cl dzz 32 -3.083325 1 Cl dxx
35 -3.076231 1 Cl dyy 139 -2.993791 5 C px
135 -2.814020 5 C px 76 -2.505186 3 C s
Vector 214 Occ=0.000000D+00 E= 1.948784D+00
MO Center= 4.5D-01, 6.8D-01, 2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.225177 6 C s 227 -3.961951 8 C py
197 3.832029 7 C px 283 -3.269273 10 C s
284 -3.283681 10 C px 340 3.231919 15 H s
255 -3.120262 9 C px 169 3.081316 6 C py
51 -3.023032 2 C s 320 -2.963849 13 H s
Vector 215 Occ=0.000000D+00 E= 1.970861D+00
MO Center= -5.6D-01, -2.0D-02, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.565474 10 C s 6 7.315191 1 Cl s
250 -4.770804 9 C s 136 4.435836 5 C py
281 3.182932 10 C py 135 -2.805518 5 C px
47 -2.543933 2 C s 254 2.385515 9 C s
35 -2.261276 1 Cl dyy 227 2.234052 8 C py
Vector 216 Occ=0.000000D+00 E= 2.053466D+00
MO Center= -9.3D-01, 6.9D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.916821 2 C s 6 -6.257805 1 Cl s
43 -4.558516 2 C s 90 3.831779 3 C dxx
105 -3.617996 4 O s 72 2.821839 3 C s
64 -2.751826 2 C dyy 22 2.672875 1 Cl s
66 -2.651559 2 C dzz 148 -2.660953 5 C dxx
Vector 217 Occ=0.000000D+00 E= 2.129293D+00
MO Center= 2.1D+00, -2.9D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.924004 8 C s 135 4.404987 5 C px
251 -4.149289 9 C px 223 -4.067214 8 C py
279 -3.647862 10 C s 280 -3.600086 10 C px
294 3.603096 10 C dxy 47 3.078816 2 C s
136 3.042854 5 C py 252 -2.866051 9 C py
Vector 218 Occ=0.000000D+00 E= 2.155624D+00
MO Center= 2.1D+00, 1.4D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.638067 9 C s 279 -4.200633 10 C s
236 3.840485 8 C dxy 265 3.844417 9 C dxy
223 3.500836 8 C py 51 3.122796 2 C s
294 3.045321 10 C dxy 254 2.579953 9 C s
136 -2.534173 5 C py 196 -2.428279 7 C s
Vector 219 Occ=0.000000D+00 E= 2.189474D+00
MO Center= 7.9D-01, 1.2D+00, -7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.938270 7 C s 207 -3.437424 7 C dxy
134 -3.193213 5 C s 225 -3.037115 8 C s
51 2.987080 2 C s 135 2.913123 5 C px
238 -2.762559 8 C dyy 164 -2.680218 6 C px
178 -2.433282 6 C dxy 206 2.288697 7 C dxx
Vector 220 Occ=0.000000D+00 E= 2.205736D+00
MO Center= 6.2D-01, 8.2D-01, 7.5D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.086304 8 C dyy 265 -4.722849 9 C dxy
279 4.169894 10 C s 136 3.872074 5 C py
294 -3.770443 10 C dxy 207 3.615891 7 C dxy
178 3.485124 6 C dxy 264 -3.163603 9 C dxx
47 -3.019376 2 C s 130 -2.987076 5 C s
Vector 221 Occ=0.000000D+00 E= 2.243224D+00
MO Center= 3.8D-01, 7.3D-01, 4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.647338 3 C s 275 -5.633649 10 C s
151 4.965224 5 C dyy 134 -4.884764 5 C s
177 -4.682272 6 C dxx 130 4.283695 5 C s
149 -3.995269 5 C dxy 296 -3.814661 10 C dyy
188 3.502587 7 C s 196 -3.518859 7 C s
Vector 222 Occ=0.000000D+00 E= 2.292124D+00
MO Center= -1.6D-01, 4.3D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 4.482854 5 C dxy 350 4.474520 16 H s
91 4.167362 3 C dxy 246 4.063536 9 C s
293 -3.914707 10 C dxx 296 -3.680370 10 C dyy
76 3.531971 3 C s 267 3.438777 9 C dyy
196 3.415145 7 C s 275 -3.370626 10 C s
Vector 223 Occ=0.000000D+00 E= 2.400744D+00
MO Center= 1.5D-01, -1.1D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.649711 10 C dxy 350 -6.640042 16 H s
148 -4.838392 5 C dxx 178 -4.829221 6 C dxy
296 4.827751 10 C dyy 254 -4.601133 9 C s
284 4.395122 10 C px 265 4.267708 9 C dxy
225 -4.005171 8 C s 151 3.962618 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.424174D+00
MO Center= -1.9D+00, -1.4D+00, -1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.810328 2 C s 250 -2.556666 9 C s
148 -2.154913 5 C dxx 320 -2.057109 13 H s
178 -1.951727 6 C dxy 196 -1.921578 7 C s
77 1.788646 3 C px 235 -1.753673 8 C dxx
330 1.700045 14 H s 82 1.645849 3 C py
Vector 225 Occ=0.000000D+00 E= 2.456168D+00
MO Center= -2.0D+00, -1.5D+00, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.747284 7 C s 294 2.682552 10 C dxy
47 2.496291 2 C s 225 -2.309931 8 C s
140 -2.286607 5 C py 284 2.092363 10 C px
255 2.056297 9 C px 178 -1.874200 6 C dxy
350 -1.863316 16 H s 265 1.819305 9 C dxy
Vector 226 Occ=0.000000D+00 E= 2.476092D+00
MO Center= 1.4D+00, 3.1D-01, -2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.643106 15 H s 265 9.888985 9 C dxy
350 -8.159603 16 H s 267 -7.995834 9 C dyy
294 7.915101 10 C dxy 250 7.313527 9 C s
330 -6.730760 14 H s 235 6.681643 8 C dxx
246 -6.365251 9 C s 296 6.383777 10 C dyy
Vector 227 Occ=0.000000D+00 E= 2.516093D+00
MO Center= -2.2D+00, -1.6D+00, -2.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.529880 3 C s 51 5.323884 2 C s
134 3.850285 5 C s 225 -3.268676 8 C s
81 2.418072 3 C px 168 2.179021 6 C px
47 2.129277 2 C s 82 2.035283 3 C py
196 -1.715661 7 C s 135 -1.533133 5 C px
Vector 228 Occ=0.000000D+00 E= 2.554033D+00
MO Center= -2.2D+00, -1.6D+00, -7.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.729122 3 C s 284 6.415197 10 C px
254 -4.586083 9 C s 283 4.418159 10 C s
168 -4.373940 6 C px 225 -4.167267 8 C s
255 4.054821 9 C px 196 3.969738 7 C s
279 3.799879 10 C s 227 3.601531 8 C py
Vector 229 Occ=0.000000D+00 E= 2.564362D+00
MO Center= -2.1D+00, -1.6D+00, -2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.837740 2 C s 50 -1.729796 2 C pz
151 1.507988 5 C dyy 250 -1.372707 9 C s
265 1.325638 9 C dxy 16 -1.271467 1 Cl px
105 1.276376 4 O s 294 1.212516 10 C dxy
130 1.202871 5 C s 17 -1.159403 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.631818D+00
MO Center= -1.5D+00, -2.7D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.420831 2 C s 149 -3.923286 5 C dxy
250 -3.640645 9 C s 81 3.190181 3 C px
91 -3.168972 3 C dxy 82 2.985880 3 C py
279 2.985347 10 C s 296 -2.760391 10 C dyy
196 -2.736689 7 C s 350 2.566557 16 H s
Vector 231 Occ=0.000000D+00 E= 2.646338D+00
MO Center= -2.1D+00, -1.4D+00, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.874703 3 C s 51 -4.577732 2 C s
284 3.975559 10 C px 254 -3.802131 9 C s
105 3.658212 4 O s 255 3.615070 9 C px
285 -3.134248 10 C py 283 2.820250 10 C s
227 2.768614 8 C py 78 -2.475327 3 C py
Vector 232 Occ=0.000000D+00 E= 2.672892D+00
MO Center= -1.5D+00, -5.5D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.042150 10 C s 196 4.048135 7 C s
149 -3.661895 5 C dxy 91 -3.307403 3 C dxy
138 -3.257338 5 C s 296 -3.256109 10 C dyy
250 -3.239793 9 C s 350 3.248284 16 H s
275 -3.168455 10 C s 136 3.151084 5 C py
Vector 233 Occ=0.000000D+00 E= 2.730381D+00
MO Center= -1.6D+00, 8.6D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.686935 4 O s 78 -5.712950 3 C py
134 -4.578574 5 C s 107 -4.451276 4 O py
47 -4.379691 2 C s 51 -3.849955 2 C s
109 3.681944 4 O s 91 3.638191 3 C dxy
77 3.498513 3 C px 72 -3.171915 3 C s
Vector 234 Occ=0.000000D+00 E= 2.799546D+00
MO Center= -1.0D+00, -8.6D-01, 9.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.043271 1 Cl s 51 -3.014832 2 C s
105 -2.954902 4 O s 134 2.521313 5 C s
225 2.220864 8 C s 196 -2.066692 7 C s
279 -1.748685 10 C s 78 1.453388 3 C py
22 1.402157 1 Cl s 47 -1.350795 2 C s
Vector 235 Occ=0.000000D+00 E= 2.816328D+00
MO Center= 9.1D-01, -6.3D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.084740 1 Cl s 51 -2.821292 2 C s
80 2.815738 3 C s 254 -2.306331 9 C s
139 2.215440 5 C px 138 2.187593 5 C s
47 -2.056067 2 C s 196 -1.675455 7 C s
285 -1.521888 10 C py 302 1.389867 11 H s
Vector 236 Occ=0.000000D+00 E= 2.918833D+00
MO Center= -1.9D-01, -1.9D-02, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.606440 3 C s 47 2.968384 2 C s
300 -2.741565 11 H s 76 -2.412121 3 C s
256 2.388258 9 C py 285 -2.320408 10 C py
283 2.245802 10 C s 284 2.206881 10 C px
196 -2.138609 7 C s 225 -2.138257 8 C s
Vector 237 Occ=0.000000D+00 E= 2.965236D+00
MO Center= 2.2D+00, 3.7D-01, -4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.228795 8 C pz 279 1.234201 10 C s
80 1.085377 3 C s 196 -1.084896 7 C s
76 -0.986175 3 C s 135 -0.941112 5 C px
216 -0.925451 8 C pz 285 -0.926268 10 C py
352 -0.892716 16 H s 302 0.817074 11 H s
Vector 238 Occ=0.000000D+00 E= 2.972917D+00
MO Center= 1.5D+00, 5.3D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.630026 2 C s 139 1.908698 5 C px
82 1.746062 3 C py 310 1.519922 12 H s
283 -1.303415 10 C s 81 1.272392 3 C px
83 -1.215630 3 C pz 168 1.172534 6 C px
249 -0.971225 9 C pz 43 -0.950156 2 C s
Vector 239 Occ=0.000000D+00 E= 2.984542D+00
MO Center= 1.8D-01, -4.1D-01, 3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.681683 9 C s 310 3.554217 12 H s
340 3.475585 15 H s 80 -3.323049 3 C s
77 -2.640745 3 C px 51 2.574276 2 C s
134 2.531476 5 C s 135 -2.392532 5 C px
284 -2.190143 10 C px 48 2.099232 2 C px
Vector 240 Occ=0.000000D+00 E= 3.009257D+00
MO Center= 1.7D+00, -2.7D-02, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.318405 2 C s 254 -3.954191 9 C s
340 -3.250171 15 H s 330 -2.710071 14 H s
139 2.630403 5 C px 310 2.556005 12 H s
196 2.185688 7 C s 252 -2.079443 9 C py
167 -1.965650 6 C s 250 -1.879651 9 C s
Vector 241 Occ=0.000000D+00 E= 3.034078D+00
MO Center= 6.0D-01, 1.9D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.406879 2 C s 310 -2.686382 12 H s
81 1.769731 3 C px 163 1.670034 6 C s
43 1.522061 2 C s 168 1.372951 6 C px
135 -1.294405 5 C px 139 1.246734 5 C px
300 -1.230261 11 H s 54 -1.126338 2 C pz
Vector 242 Occ=0.000000D+00 E= 3.060847D+00
MO Center= 1.7D-01, -1.8D-01, 4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.116450 2 C s 300 -3.849812 11 H s
76 -3.093330 3 C s 78 2.484373 3 C py
163 2.167853 6 C s 135 -2.035353 5 C px
350 1.984731 16 H s 48 1.791340 2 C px
136 -1.459376 5 C py 279 1.424289 10 C s
Vector 243 Occ=0.000000D+00 E= 3.091144D+00
MO Center= -8.0D-02, 4.4D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.924209 2 C s 47 -2.103908 2 C s
279 2.006084 10 C s 196 -1.978359 7 C s
76 1.680329 3 C s 310 1.552086 12 H s
78 -1.531965 3 C py 134 -1.450848 5 C s
250 -1.415308 9 C s 254 1.329505 9 C s
Vector 244 Occ=0.000000D+00 E= 3.139235D+00
MO Center= 6.3D-01, 1.1D+00, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.941474 13 H s 163 4.355236 6 C s
350 -3.933685 16 H s 159 -3.343745 6 C s
165 -3.012937 6 C py 196 2.984426 7 C s
250 2.892714 9 C s 281 -2.869145 10 C py
279 -2.641576 10 C s 164 2.507849 6 C px
Vector 245 Occ=0.000000D+00 E= 3.152412D+00
MO Center= 1.3D+00, 3.9D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.706608 5 C s 225 3.559598 8 C s
330 3.466876 14 H s 283 -3.314446 10 C s
76 -3.277834 3 C s 222 -2.898477 8 C px
51 2.730354 2 C s 47 2.590246 2 C s
281 -2.354281 10 C py 221 2.144945 8 C s
Vector 246 Occ=0.000000D+00 E= 3.197628D+00
MO Center= 1.2D+00, 2.4D-02, -8.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.820135 6 C s 135 3.705571 5 C px
221 3.564064 8 C s 51 3.534826 2 C s
254 -3.537851 9 C s 47 3.513004 2 C s
196 3.480862 7 C s 168 -3.300902 6 C px
139 3.162236 5 C px 279 -3.122770 10 C s
Vector 247 Occ=0.000000D+00 E= 3.226932D+00
MO Center= 4.6D-01, 3.0D-01, 8.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.455123 3 C s 284 -2.734779 10 C px
225 2.324663 8 C s 167 2.304814 6 C s
283 -1.883689 10 C s 81 -1.873051 3 C px
227 -1.801903 8 C py 255 -1.764753 9 C px
149 1.736599 5 C dxy 80 -1.634472 3 C s
Vector 248 Occ=0.000000D+00 E= 3.247314D+00
MO Center= 1.3D+00, 2.4D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.132613 2 C s 47 1.909733 2 C s
221 1.768534 8 C s 300 -1.676805 11 H s
196 -1.339231 7 C s 284 -1.291098 10 C px
222 -1.112402 8 C px 80 -1.094860 3 C s
330 1.095989 14 H s 168 1.055466 6 C px
Vector 249 Occ=0.000000D+00 E= 3.272194D+00
MO Center= 7.3D-01, 5.9D-01, -1.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.440623 6 C s 168 3.085656 6 C px
254 2.831710 9 C s 196 -2.790797 7 C s
105 -2.673230 4 O s 284 -2.618125 10 C px
140 2.267346 5 C py 350 -2.067318 16 H s
255 -1.992810 9 C px 296 1.823257 10 C dyy
Vector 250 Occ=0.000000D+00 E= 3.278603D+00
MO Center= 1.5D+00, 6.5D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.831834 6 C px 196 -2.600002 7 C s
254 1.975739 9 C s 51 1.860344 2 C s
167 1.850319 6 C s 140 1.717290 5 C py
284 -1.567671 10 C px 197 1.502734 7 C px
255 -1.393439 9 C px 227 -1.308487 8 C py
Vector 251 Occ=0.000000D+00 E= 3.302868D+00
MO Center= 4.4D-02, 7.9D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.468204 4 O s 80 2.859685 3 C s
167 -2.783797 6 C s 254 -2.746201 9 C s
140 -2.327265 5 C py 109 -2.221538 4 O s
168 -2.216249 6 C px 225 2.144663 8 C s
279 1.991009 10 C s 221 1.928746 8 C s
Vector 252 Occ=0.000000D+00 E= 3.333885D+00
MO Center= -1.7D-02, 7.3D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.328543 2 C s 105 -3.057135 4 O s
51 2.781359 2 C s 225 2.412003 8 C s
48 2.250245 2 C px 310 2.220032 12 H s
80 -2.114091 3 C s 300 -1.635973 11 H s
78 1.599852 3 C py 82 1.540840 3 C py
Vector 253 Occ=0.000000D+00 E= 3.338048D+00
MO Center= -1.5D-01, 1.6D-01, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.384051 4 O s 80 5.436153 3 C s
134 -3.027861 5 C s 254 -2.957662 9 C s
284 2.725948 10 C px 250 2.405077 9 C s
139 2.271682 5 C px 310 2.247879 12 H s
255 2.204964 9 C px 136 2.041666 5 C py
Vector 254 Occ=0.000000D+00 E= 3.364318D+00
MO Center= 1.2D+00, 9.1D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.094425 4 O s 51 4.515150 2 C s
279 -3.954342 10 C s 134 3.858463 5 C s
80 3.356588 3 C s 221 -2.970702 8 C s
250 2.489508 9 C s 163 -2.445180 6 C s
252 2.423456 9 C py 281 -2.383378 10 C py
Vector 255 Occ=0.000000D+00 E= 3.385101D+00
MO Center= 1.5D+00, 2.7D-01, -1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.821093 5 C s 221 -6.692942 8 C s
250 6.645155 9 C s 279 -6.627118 10 C s
163 -4.660589 6 C s 225 4.580130 8 C s
281 -4.278254 10 C py 252 3.796347 9 C py
283 -3.195977 10 C s 47 3.139538 2 C s
Vector 256 Occ=0.000000D+00 E= 3.424644D+00
MO Center= 9.0D-01, 6.7D-01, 4.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.190221 9 C s 105 -2.979801 4 O s
320 2.540853 13 H s 164 2.386365 6 C px
300 -2.216080 11 H s 280 -2.151579 10 C px
78 1.906127 3 C py 169 -1.866292 6 C py
251 -1.854178 9 C px 47 1.769887 2 C s
Vector 257 Occ=0.000000D+00 E= 3.437727D+00
MO Center= -1.4D-01, -2.1D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.314697 5 C s 300 -3.162021 11 H s
47 -2.786142 2 C s 225 2.514137 8 C s
43 2.457664 2 C s 281 -2.053941 10 C py
283 -2.059968 10 C s 62 -1.920305 2 C dxy
46 1.769363 2 C pz 310 -1.755253 12 H s
Vector 258 Occ=0.000000D+00 E= 3.461450D+00
MO Center= 1.6D+00, 2.5D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.317248 9 C s 80 -2.337135 3 C s
76 -2.306175 3 C s 134 2.080651 5 C s
283 -1.675902 10 C s 139 -1.604198 5 C px
285 1.567227 10 C py 284 -1.456834 10 C px
227 -1.370308 8 C py 246 -1.367440 9 C s
Vector 259 Occ=0.000000D+00 E= 3.467831D+00
MO Center= 1.8D+00, 3.0D-01, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.437762 9 C s 196 1.887105 7 C s
139 -1.559158 5 C px 246 -1.531631 9 C s
136 1.488937 5 C py 138 -1.412819 5 C s
225 -1.395614 8 C s 135 -1.378339 5 C px
80 -1.241304 3 C s 350 -1.223520 16 H s
Vector 260 Occ=0.000000D+00 E= 3.480171D+00
MO Center= 9.6D-01, 1.9D-01, -2.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.277723 5 C px 139 1.879588 5 C px
196 -1.851499 7 C s 255 1.831880 9 C px
167 -1.657904 6 C s 226 -1.632374 8 C px
281 -1.579844 10 C py 80 1.569997 3 C s
225 1.447337 8 C s 264 1.443477 9 C dxx
Vector 261 Occ=0.000000D+00 E= 3.492416D+00
MO Center= 1.2D+00, 3.9D-01, -7.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.997840 2 C s 221 2.618791 8 C s
134 -2.277002 5 C s 225 -1.776752 8 C s
47 1.752222 2 C s 76 -1.735748 3 C s
105 -1.583136 4 O s 340 -1.484146 15 H s
78 1.404651 3 C py 22 -1.217858 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499871D+00
MO Center= -5.5D-01, -4.7D-01, 5.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.187626 5 C s 51 -3.581041 2 C s
250 2.958363 9 C s 76 2.890932 3 C s
105 -2.806905 4 O s 135 2.795097 5 C px
225 2.586746 8 C s 281 -2.437963 10 C py
279 -2.409785 10 C s 163 -2.309682 6 C s
Vector 263 Occ=0.000000D+00 E= 3.503918D+00
MO Center= 1.4D+00, 2.5D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.716969 9 C s 47 2.237126 2 C s
80 -1.964340 3 C s 221 -1.759085 8 C s
246 -1.624095 9 C s 51 1.481566 2 C s
251 -1.458598 9 C px 330 -1.430573 14 H s
222 1.366053 8 C px 164 1.291285 6 C px
Vector 264 Occ=0.000000D+00 E= 3.541596D+00
MO Center= 6.4D-01, 4.1D-01, 9.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.756185 3 C s 76 2.676919 3 C s
250 2.024369 9 C s 105 -1.957937 4 O s
163 -1.858343 6 C s 225 1.800977 8 C s
284 -1.724794 10 C px 254 1.612614 9 C s
136 1.441906 5 C py 280 -1.249140 10 C px
Vector 265 Occ=0.000000D+00 E= 3.557399D+00
MO Center= 1.1D+00, 4.5D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.869874 6 C s 250 -4.364922 9 C s
279 3.677638 10 C s 225 -2.878098 8 C s
138 -2.757264 5 C s 281 2.433957 10 C py
135 -2.250400 5 C px 192 -2.208674 7 C s
284 2.088828 10 C px 196 2.021772 7 C s
Vector 266 Occ=0.000000D+00 E= 3.561019D+00
MO Center= 6.7D-01, 2.8D-01, 8.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.263470 5 C s 78 2.149814 3 C py
279 -1.939486 10 C s 76 -1.900973 3 C s
281 -1.873395 10 C py 80 1.837431 3 C s
136 -1.717316 5 C py 47 1.529717 2 C s
254 -1.488279 9 C s 285 -1.453083 10 C py
Vector 267 Occ=0.000000D+00 E= 3.587268D+00
MO Center= 1.1D-01, 3.8D-02, 3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.583162 2 C s 134 2.553913 5 C s
78 1.984279 3 C py 275 -1.684533 10 C s
136 -1.555735 5 C py 350 1.501913 16 H s
192 -1.426151 7 C s 296 -1.373098 10 C dyy
62 1.267306 2 C dxy 105 -1.170935 4 O s
Vector 268 Occ=0.000000D+00 E= 3.599164D+00
MO Center= 1.1D+00, 1.3D-01, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.103527 5 C s 221 -3.713661 8 C s
225 -3.524395 8 C s 279 3.213122 10 C s
192 -2.723091 7 C s 256 2.601843 9 C py
252 2.371497 9 C py 285 -2.128161 10 C py
149 -2.108607 5 C dxy 164 1.932801 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619016D+00
MO Center= 8.7D-01, 2.1D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.947584 10 C s 134 -5.213694 5 C s
250 -4.849287 9 C s 275 -3.129628 10 C s
281 2.964484 10 C py 221 2.707768 8 C s
252 -2.236443 9 C py 136 2.165752 5 C py
340 -2.029681 15 H s 246 2.001599 9 C s
Vector 270 Occ=0.000000D+00 E= 3.650388D+00
MO Center= 9.6D-01, 4.6D-01, -3.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.356421 3 C s 221 5.454412 8 C s
192 -4.120190 7 C s 168 -4.081038 6 C px
254 -3.763275 9 C s 135 3.698220 5 C px
340 -3.491746 15 H s 136 3.248449 5 C py
163 -3.220392 6 C s 252 -3.110560 9 C py
Vector 271 Occ=0.000000D+00 E= 3.658233D+00
MO Center= -1.8D-02, 5.3D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.832645 8 C s 139 1.606787 5 C px
167 -1.575657 6 C s 250 -1.573480 9 C s
51 1.529688 2 C s 79 -1.321310 3 C pz
94 1.321081 3 C dyz 284 1.325884 10 C px
64 1.313430 2 C dyy 134 -1.290818 5 C s
Vector 272 Occ=0.000000D+00 E= 3.661597D+00
MO Center= 7.7D-01, 1.2D-01, 2.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.938413 10 C s 250 -4.150627 9 C s
134 -3.930652 5 C s 105 3.647710 4 O s
136 3.445905 5 C py 221 3.393535 8 C s
192 -2.832301 7 C s 78 -2.781273 3 C py
254 -2.281920 9 C s 47 -2.180454 2 C s
Vector 273 Occ=0.000000D+00 E= 3.672253D+00
MO Center= -2.6D-01, -2.5D-01, 4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.613282 9 C s 47 -5.999600 2 C s
279 -5.200285 10 C s 51 4.386796 2 C s
221 -4.383454 8 C s 192 4.215500 7 C s
80 -3.855114 3 C s 134 3.473091 5 C s
254 3.301533 9 C s 196 -2.903868 7 C s
Vector 274 Occ=0.000000D+00 E= 3.679777D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.994989 9 C s 134 5.783632 5 C s
80 -5.431126 3 C s 139 -4.584244 5 C px
225 -3.595477 8 C s 138 -3.454809 5 C s
192 3.261989 7 C s 163 -2.987921 6 C s
283 2.794677 10 C s 279 -2.752618 10 C s
Vector 275 Occ=0.000000D+00 E= 3.692965D+00
MO Center= 5.3D-01, 2.7D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.064157 3 C s 250 4.874071 9 C s
135 3.846059 5 C px 279 -3.309389 10 C s
221 -3.275456 8 C s 280 -2.727401 10 C px
163 -2.704932 6 C s 51 -2.305840 2 C s
251 -1.839640 9 C px 77 1.756878 3 C px
Vector 276 Occ=0.000000D+00 E= 3.730909D+00
MO Center= 1.0D+00, -7.8D-02, 2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.318169 10 C s 136 3.001536 5 C py
163 -2.021654 6 C s 134 -1.933808 5 C s
80 1.704271 3 C s 310 -1.698299 12 H s
105 1.677445 4 O s 149 -1.684372 5 C dxy
196 -1.548243 7 C s 78 -1.531354 3 C py
Vector 277 Occ=0.000000D+00 E= 3.736840D+00
MO Center= 1.6D+00, 2.3D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.157640 10 C s 136 5.193072 5 C py
47 -4.196802 2 C s 78 -3.766142 3 C py
134 -3.760219 5 C s 105 2.604634 4 O s
192 -2.420786 7 C s 80 -2.293759 3 C s
281 2.292849 10 C py 138 -2.079322 5 C s
Vector 278 Occ=0.000000D+00 E= 3.748874D+00
MO Center= 1.1D+00, 2.3D-01, -5.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -2.270143 10 C s 254 -2.104493 9 C s
80 2.082247 3 C s 139 1.535172 5 C px
192 1.528228 7 C s 136 -1.466235 5 C py
51 -1.314541 2 C s 138 1.316658 5 C s
77 1.208073 3 C px 340 -1.183050 15 H s
Vector 279 Occ=0.000000D+00 E= 3.768512D+00
MO Center= 2.2D-01, 1.5D-01, 3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.439672 10 C s 250 -4.750787 9 C s
51 3.932380 2 C s 192 -3.943647 7 C s
136 3.690675 5 C py 135 -3.371355 5 C px
138 -3.332024 5 C s 196 3.232034 7 C s
281 2.942925 10 C py 221 2.707948 8 C s
Vector 280 Occ=0.000000D+00 E= 3.775435D+00
MO Center= 1.3D+00, 7.1D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.787463 6 C s 192 -3.571934 7 C s
221 2.122810 8 C s 51 1.899710 2 C s
250 -1.793545 9 C s 136 -1.691163 5 C py
134 -1.677306 5 C s 94 -1.173613 3 C dyz
152 1.070993 5 C dyz 196 1.021965 7 C s
Vector 281 Occ=0.000000D+00 E= 3.806539D+00
MO Center= 1.2D+00, 9.1D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.222473 7 C s 254 -3.048422 9 C s
196 2.765630 7 C s 77 -2.384468 3 C px
135 -2.269244 5 C px 279 2.004213 10 C s
340 -1.912383 15 H s 267 1.872960 9 C dyy
76 -1.621411 3 C s 221 -1.588639 8 C s
Vector 282 Occ=0.000000D+00 E= 3.818599D+00
MO Center= 1.6D+00, 9.5D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.707602 7 C s 221 -5.020866 8 C s
250 4.194298 9 C s 279 -4.011990 10 C s
227 -3.583651 8 C py 254 -2.950906 9 C s
255 -2.946155 9 C px 222 2.875338 8 C px
196 2.672333 7 C s 76 -2.482456 3 C s
Vector 283 Occ=0.000000D+00 E= 3.827198D+00
MO Center= 1.1D+00, 6.4D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.246669 6 C s 192 -6.161409 7 C s
250 -5.370729 9 C s 134 -5.154802 5 C s
136 -4.520585 5 C py 221 4.027357 8 C s
135 -3.480206 5 C px 165 -3.329477 6 C py
279 2.966127 10 C s 280 2.910336 10 C px
Vector 284 Occ=0.000000D+00 E= 3.849453D+00
MO Center= 1.3D+00, 4.6D-01, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.927773 5 C s 192 6.667507 7 C s
221 -5.345683 8 C s 163 -5.281782 6 C s
227 3.699802 8 C py 279 -3.490412 10 C s
194 -3.026761 7 C py 223 -2.978296 8 C py
281 -2.950248 10 C py 168 -2.703203 6 C px
Vector 285 Occ=0.000000D+00 E= 3.867410D+00
MO Center= 1.2D+00, 6.7D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.144001 7 C s 163 -7.922546 6 C s
279 -7.322336 10 C s 221 -7.180870 8 C s
134 6.712866 5 C s 250 5.730825 9 C s
135 4.882935 5 C px 281 -3.545344 10 C py
194 -3.150314 7 C py 165 2.927831 6 C py
Vector 286 Occ=0.000000D+00 E= 3.875159D+00
MO Center= 5.5D-01, 5.0D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.474232 7 C s 279 -10.255771 10 C s
250 8.124844 9 C s 51 7.540214 2 C s
163 -7.237480 6 C s 221 -7.250152 8 C s
134 6.441753 5 C s 225 -5.466349 8 C s
135 5.128620 5 C px 281 -3.847575 10 C py
Vector 287 Occ=0.000000D+00 E= 3.916629D+00
MO Center= 1.1D+00, 4.3D-01, -9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.081430 8 C s 76 -4.608567 3 C s
135 -4.473032 5 C px 254 4.435561 9 C s
192 -4.389460 7 C s 250 -4.039414 9 C s
163 3.688203 6 C s 279 3.505019 10 C s
275 -3.161472 10 C s 77 -2.869458 3 C px
Vector 288 Occ=0.000000D+00 E= 3.926238D+00
MO Center= 1.3D+00, 4.4D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 3.184090 8 C s 163 2.979484 6 C s
135 -2.833617 5 C px 192 -2.806836 7 C s
279 2.563380 10 C s 254 2.334030 9 C s
51 -2.316570 2 C s 76 -2.298068 3 C s
250 -2.265220 9 C s 196 -2.243792 7 C s
Vector 289 Occ=0.000000D+00 E= 3.953257D+00
MO Center= 9.3D-01, 5.4D-01, -3.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.412402 7 C s 163 -4.531777 6 C s
192 3.489241 7 C s 254 -3.463612 9 C s
76 2.941093 3 C s 47 -2.518973 2 C s
236 -2.168617 8 C dxy 225 -2.090076 8 C s
168 -2.065614 6 C px 340 2.067927 15 H s
Vector 290 Occ=0.000000D+00 E= 4.001554D+00
MO Center= 6.4D-01, 3.5D-01, 4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.533584 10 C dyy 350 -4.058958 16 H s
135 -3.928196 5 C px 225 -3.315416 8 C s
149 3.148691 5 C dxy 51 -2.888810 2 C s
340 2.746138 15 H s 91 2.639206 3 C dxy
265 2.587239 9 C dxy 267 -2.395977 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.020106D+00
MO Center= 1.2D-01, 3.2D-01, 3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.104972 8 C s 196 4.232063 7 C s
168 -4.103707 6 C px 265 4.022595 9 C dxy
294 3.821656 10 C dxy 279 -3.783875 10 C s
135 3.663146 5 C px 350 -3.664050 16 H s
340 3.336176 15 H s 134 3.013374 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056759D+00
MO Center= -5.3D-01, -9.3D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -2.573239 9 C s 77 2.430964 3 C px
105 2.309326 4 O s 80 2.292209 3 C s
139 2.123773 5 C px 135 2.087293 5 C px
167 -2.051096 6 C s 284 1.702041 10 C px
255 1.617383 9 C px 140 -1.567137 5 C py
Vector 293 Occ=0.000000D+00 E= 4.102769D+00
MO Center= 2.0D+00, -4.3D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.961036 3 C s 294 -2.865353 10 C dxy
192 2.366180 7 C s 265 -2.053696 9 C dxy
284 2.006772 10 C px 51 -1.959227 2 C s
254 -1.756858 9 C s 138 1.709759 5 C s
151 -1.710637 5 C dyy 350 1.687700 16 H s
Vector 294 Occ=0.000000D+00 E= 4.116528D+00
MO Center= 1.1D+00, -9.6D-02, 9.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.557611 9 C dxy 294 3.499242 10 C dxy
192 -2.890375 7 C s 254 -2.903808 9 C s
196 2.732702 7 C s 350 -2.077844 16 H s
238 -2.055964 8 C dyy 178 -1.938946 6 C dxy
167 -1.803020 6 C s 151 1.749761 5 C dyy
Vector 295 Occ=0.000000D+00 E= 4.125696D+00
MO Center= 1.2D+00, 4.0D-01, -9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.448217 8 C py 168 4.349400 6 C px
283 -3.797061 10 C s 136 -3.531825 5 C py
197 3.527984 7 C px 255 -3.469185 9 C px
149 -3.232434 5 C dxy 284 -3.246438 10 C px
167 3.047014 6 C s 281 -2.602771 10 C py
Vector 296 Occ=0.000000D+00 E= 4.148909D+00
MO Center= 3.8D-01, -4.0D-01, 3.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.655798 3 C s 254 -3.640254 9 C s
76 2.805706 3 C s 134 -2.699584 5 C s
51 -2.644754 2 C s 284 1.851509 10 C px
140 -1.620128 5 C py 77 1.593434 3 C px
138 1.527612 5 C s 139 1.450847 5 C px
Vector 297 Occ=0.000000D+00 E= 4.159282D+00
MO Center= 2.5D+00, -3.6D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.591363 3 C s 80 1.395870 3 C s
254 -1.297150 9 C s 134 -1.107546 5 C s
51 -1.065364 2 C s 192 0.991354 7 C s
250 0.961347 9 C s 284 0.872761 10 C px
335 0.704372 14 H pz 345 -0.701958 15 H pz
Vector 298 Occ=0.000000D+00 E= 4.169899D+00
MO Center= 8.4D-01, 2.0D+00, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.418704 2 C s 80 -1.147486 3 C s
134 1.151528 5 C s 136 -0.998793 5 C py
325 1.000685 13 H pz 168 0.978307 6 C px
76 -0.933219 3 C s 225 -0.933055 8 C s
328 -0.879952 13 H pz 280 0.810084 10 C px
Vector 299 Occ=0.000000D+00 E= 4.187731D+00
MO Center= -5.4D-01, -1.7D-01, 8.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.405427 5 C s 279 -5.310173 10 C s
51 4.690023 2 C s 76 -3.945721 3 C s
163 -2.401670 6 C s 281 -2.204303 10 C py
275 2.152575 10 C s 130 -1.934571 5 C s
80 -1.906948 3 C s 192 1.874875 7 C s
Vector 300 Occ=0.000000D+00 E= 4.218720D+00
MO Center= -1.1D+00, -6.2D-01, 1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.527599 5 C s 279 -3.380661 10 C s
76 -2.732211 3 C s 192 2.382590 7 C s
275 1.929270 10 C s 221 -1.822700 8 C s
130 -1.812118 5 C s 91 1.611248 3 C dxy
250 1.589045 9 C s 136 -1.468333 5 C py
Vector 301 Occ=0.000000D+00 E= 4.236330D+00
MO Center= 1.2D+00, 5.2D-01, -5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.163712 2 C s 196 -4.040761 7 C s
149 -3.186017 5 C dxy 221 -3.020189 8 C s
235 2.970236 8 C dxx 279 2.960097 10 C s
330 -2.952197 14 H s 217 2.579490 8 C s
168 2.552210 6 C px 163 -2.394229 6 C s
Vector 302 Occ=0.000000D+00 E= 4.244915D+00
MO Center= 6.0D-01, 7.6D-02, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.546058 8 C s 192 5.059048 7 C s
225 3.791967 8 C s 250 3.694132 9 C s
246 -3.329894 9 C s 217 3.284363 8 C s
340 3.137311 15 H s 267 -3.117526 9 C dyy
279 -2.932053 10 C s 235 2.786878 8 C dxx
Vector 303 Occ=0.000000D+00 E= 4.247014D+00
MO Center= 1.4D+00, 3.7D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.784352 6 C s 134 -3.303610 5 C s
250 -3.129016 9 C s 265 -3.029303 9 C dxy
149 2.479521 5 C dxy 320 2.460137 13 H s
254 -2.435561 9 C s 178 2.337799 6 C dxy
340 -2.324378 15 H s 80 2.295865 3 C s
Vector 304 Occ=0.000000D+00 E= 4.277868D+00
MO Center= 8.9D-01, 4.8D-02, 2.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.668010 10 C s 163 3.591656 6 C s
148 3.007401 5 C dxx 320 2.842506 13 H s
51 2.732926 2 C s 159 -2.537552 6 C s
180 -2.512616 6 C dyy 130 2.472251 5 C s
47 2.307692 2 C s 265 2.256338 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.292467D+00
MO Center= 7.5D-01, 9.2D-02, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -7.813073 10 C s 134 7.638533 5 C s
250 5.901438 9 C s 51 -3.040049 2 C s
139 -2.952465 5 C px 130 -2.876572 5 C s
163 -2.807689 6 C s 76 -2.583601 3 C s
296 2.541573 10 C dyy 80 -2.478955 3 C s
Vector 306 Occ=0.000000D+00 E= 4.331362D+00
MO Center= -6.5D-02, -4.6D-01, 6.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.420229 10 C s 250 -4.062172 9 C s
51 2.759826 2 C s 47 2.706725 2 C s
221 2.571183 8 C s 254 2.365223 9 C s
275 -2.319746 10 C s 296 -2.276939 10 C dyy
350 2.081757 16 H s 192 -1.870445 7 C s
Vector 307 Occ=0.000000D+00 E= 4.352270D+00
MO Center= 1.5D+00, 3.4D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.938754 9 C s 279 -6.523886 10 C s
192 4.016821 7 C s 196 -3.821656 7 C s
221 -3.450830 8 C s 148 3.038321 5 C dxx
251 -2.797046 9 C px 164 -2.726162 6 C px
340 2.604384 15 H s 168 2.562271 6 C px
Vector 308 Occ=0.000000D+00 E= 4.369888D+00
MO Center= 1.0D+00, 2.4D-01, 3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.333683 8 C s 250 5.209015 9 C s
279 -4.891700 10 C s 350 -4.820949 16 H s
192 4.440736 7 C s 275 4.293343 10 C s
196 -4.197017 7 C s 296 3.994785 10 C dyy
159 3.819390 6 C s 283 -3.464518 10 C s
Vector 309 Occ=0.000000D+00 E= 4.427482D+00
MO Center= 2.9D+00, 4.4D-01, -6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.813935 8 C s 250 -5.053036 9 C s
223 -4.363687 8 C py 252 -4.161176 9 C py
225 -3.511422 8 C s 283 3.300527 10 C s
281 2.958173 10 C py 265 2.937556 9 C dxy
227 2.886894 8 C py 255 2.892243 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487275D+00
MO Center= 1.5D+00, -3.5D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.742068 9 C s 196 3.492702 7 C s
246 -3.370263 9 C s 238 2.877131 8 C dyy
275 2.864599 10 C s 264 -2.786237 9 C dxx
134 -2.668062 5 C s 280 -2.645450 10 C px
254 -2.507371 9 C s 136 2.334273 5 C py
Vector 311 Occ=0.000000D+00 E= 4.522673D+00
MO Center= 1.4D+00, 5.5D-01, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.308562 5 C py 280 -5.986404 10 C px
223 -5.144052 8 C py 227 5.113493 8 C py
163 -4.981091 6 C s 164 4.442502 6 C px
165 4.343953 6 C py 168 -4.346736 6 C px
251 -4.361363 9 C px 197 -3.969071 7 C px
Vector 312 Occ=0.000000D+00 E= 4.551956D+00
MO Center= 1.5D+00, 3.1D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.640561 10 C dxy 350 -6.647583 16 H s
265 6.051190 9 C dxy 340 6.007659 15 H s
196 -5.199414 7 C s 279 4.867112 10 C s
254 4.749657 9 C s 296 4.500198 10 C dyy
192 4.238897 7 C s 250 -3.523797 9 C s
Vector 313 Occ=0.000000D+00 E= 4.632483D+00
MO Center= 1.0D+00, 3.7D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.265095 5 C s 151 -5.579419 5 C dyy
340 5.074964 15 H s 246 -4.526597 9 C s
130 -4.179704 5 C s 163 -4.155297 6 C s
267 -4.089555 9 C dyy 275 4.103013 10 C s
178 3.889798 6 C dxy 293 3.907939 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709648D+00
MO Center= -1.9D+00, -1.6D+00, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.655531 1 Cl s 51 -6.343596 2 C s
5 6.115278 1 Cl s 32 -4.388820 1 Cl dxx
35 -4.348313 1 Cl dyy 37 -4.333841 1 Cl dzz
4 -3.578257 1 Cl s 26 -3.039534 1 Cl dxx
29 -3.046358 1 Cl dyy 31 -3.044514 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.722597D+00
MO Center= 3.5D-01, 3.4D-01, 2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.493682 3 C s 51 4.915923 2 C s
80 -4.739213 3 C s 178 4.233741 6 C dxy
330 -4.095468 14 H s 320 4.021458 13 H s
148 3.827494 5 C dxx 163 -3.843732 6 C s
254 3.833862 9 C s 225 -3.553004 8 C s
Vector 316 Occ=0.000000D+00 E= 4.843810D+00
MO Center= 1.9D+00, -5.3D-02, -3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.517034 5 C px 250 3.220220 9 C s
80 2.957789 3 C s 320 2.835829 13 H s
178 2.763522 6 C dxy 138 2.670330 5 C s
163 -2.371009 6 C s 254 -2.251309 9 C s
196 -1.930772 7 C s 225 1.751629 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864915D+00
MO Center= -2.9D-01, -3.1D-01, 7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.157841 2 C s 279 3.094399 10 C s
294 2.567819 10 C dxy 350 -2.354372 16 H s
330 2.328757 14 H s 192 -2.231146 7 C s
167 -2.209045 6 C s 163 2.171129 6 C s
22 -1.982658 1 Cl s 80 -1.807890 3 C s
Vector 318 Occ=0.000000D+00 E= 4.990677D+00
MO Center= 1.5D+00, 7.0D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.476458 2 C s 134 -3.380949 5 C s
139 2.613316 5 C px 178 -2.611326 6 C dxy
151 2.491022 5 C dyy 254 -2.355372 9 C s
225 2.058378 8 C s 167 -2.015572 6 C s
279 2.006787 10 C s 221 1.962008 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111177D+00
MO Center= 8.7D-01, 3.6D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.902645 3 C s 138 3.893763 5 C s
139 3.745440 5 C px 225 3.378572 8 C s
196 -3.225722 7 C s 254 -2.537130 9 C s
131 -1.870976 5 C px 51 -1.857325 2 C s
285 -1.624061 10 C py 169 1.464790 6 C py
Vector 320 Occ=0.000000D+00 E= 5.209130D+00
MO Center= -1.5D+00, 2.3D-01, 9.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.338858 3 C pz 51 1.308788 2 C s
139 1.231524 5 C px 91 1.153238 3 C dxy
80 1.092422 3 C s 53 1.085484 2 C py
81 1.057963 3 C px 104 1.046558 4 O pz
196 -1.021347 7 C s 255 0.940218 9 C px
Vector 321 Occ=0.000000D+00 E= 5.226544D+00
MO Center= 6.4D-01, 1.4D+00, 1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.710739 8 C s 168 2.571812 6 C px
254 2.347970 9 C s 140 1.954410 5 C py
226 1.876526 8 C px 167 1.756228 6 C s
80 -1.403144 3 C s 189 -1.354360 7 C px
322 1.288767 13 H s 196 -1.219046 7 C s
Vector 322 Occ=0.000000D+00 E= 5.246955D+00
MO Center= 2.1D+00, 2.7D-01, -4.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.807953 5 C dxy 267 1.768720 9 C dyy
350 1.609739 16 H s 217 -1.437642 8 C s
218 1.415221 8 C px 161 1.406286 6 C py
132 1.389902 5 C py 246 1.350226 9 C s
277 1.325721 10 C py 294 -1.284751 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263521D+00
MO Center= -5.7D-01, 7.7D-01, 5.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.987202 2 C s 225 1.813837 8 C s
283 -1.675596 10 C s 149 -1.478058 5 C dxy
80 -1.402543 3 C s 136 -1.321119 5 C py
280 1.312552 10 C px 91 -1.208568 3 C dxy
250 -1.213981 9 C s 284 -1.165865 10 C px
Vector 324 Occ=0.000000D+00 E= 5.322323D+00
MO Center= 1.8D+00, -8.3D-01, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.316499 9 C dxy 294 3.329844 10 C dxy
296 2.840893 10 C dyy 340 2.714798 15 H s
350 -2.709503 16 H s 267 -2.565044 9 C dyy
246 -2.448155 9 C s 275 2.353734 10 C s
196 -2.118156 7 C s 76 -2.037097 3 C s
Vector 325 Occ=0.000000D+00 E= 5.377152D+00
MO Center= 1.5D+00, 5.0D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.812088 5 C dxy 276 -2.417152 10 C px
51 -2.327235 2 C s 227 2.318714 8 C py
247 -2.201463 9 C px 219 -2.161915 8 C py
283 2.125692 10 C s 132 2.112881 5 C py
236 1.973531 8 C dxy 255 1.832137 9 C px
Vector 326 Occ=0.000000D+00 E= 5.550065D+00
MO Center= -1.2D+00, 1.1D+00, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -3.631890 5 C dxy 47 3.304957 2 C s
135 2.975410 5 C px 77 2.877521 3 C px
167 2.619693 6 C s 196 -2.131645 7 C s
51 -2.054846 2 C s 134 -1.955857 5 C s
296 -1.951814 10 C dyy 138 1.938916 5 C s
Vector 327 Occ=0.000000D+00 E= 6.376853D+00
MO Center= -1.5D+00, 1.3D+00, 3.8D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.531258 3 C dxy 73 2.094311 3 C px
74 -1.947322 3 C py 151 1.898171 5 C dyy
103 -1.856893 4 O py 163 1.852305 6 C s
294 1.723057 10 C dxy 72 -1.511411 3 C s
102 1.485637 4 O px 93 -1.469549 3 C dyy
Vector 328 Occ=0.000000D+00 E= 6.955947D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.460701 2 C s 196 1.379665 7 C s
225 -1.378392 8 C s 284 1.295465 10 C px
115 1.251873 4 O dxz 167 -1.027137 6 C s
117 0.858200 4 O dyz 283 0.816258 10 C s
138 -0.761459 5 C s 255 0.731736 9 C px
Vector 329 Occ=0.000000D+00 E= 7.020789D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.804815 2 C s 139 1.344263 5 C px
91 -1.287164 3 C dxy 196 -1.265492 7 C s
138 1.188473 5 C s 47 -1.112867 2 C s
80 1.113409 3 C s 254 -1.085490 9 C s
283 -1.073218 10 C s 169 1.037517 6 C py
Vector 330 Occ=0.000000D+00 E= 7.192452D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.396845 4 O dyz 115 -1.173785 4 O dxz
123 -1.032232 4 O dyz 134 -0.871667 5 C s
121 0.863556 4 O dxz 136 0.858245 5 C py
94 -0.649893 3 C dyz 279 0.617804 10 C s
92 0.557525 3 C dxz 135 0.557669 5 C px
Vector 331 Occ=0.000000D+00 E= 7.405541D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.563746 5 C dxy 80 1.360042 3 C s
279 -1.270885 10 C s 91 1.260510 3 C dxy
93 1.230709 3 C dyy 138 1.169778 5 C s
105 -1.158183 4 O s 106 -1.114790 4 O px
47 1.082002 2 C s 78 1.079204 3 C py
Vector 332 Occ=0.000000D+00 E= 7.462469D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.291960 4 O s 134 -3.049887 5 C s
47 -2.811293 2 C s 78 -2.815024 3 C py
279 2.801747 10 C s 90 -2.519588 3 C dxx
51 -2.427531 2 C s 107 -2.396430 4 O py
93 -2.136932 3 C dyy 76 1.868984 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747156D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.576197 9 C s 275 3.259244 10 C s
217 2.977128 8 C s 130 2.798350 5 C s
159 2.512354 6 C s 188 2.427831 7 C s
279 2.385508 10 C s 250 2.259804 9 C s
80 -2.234387 3 C s 134 2.210243 5 C s
Vector 334 Occ=0.000000D+00 E= 8.871540D+00
MO Center= 1.5D+00, 7.0D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.820102 6 C s 188 3.466677 7 C s
246 -3.199439 9 C s 250 -3.126467 9 C s
163 3.082848 6 C s 275 -2.867078 10 C s
225 -2.000447 8 C s 47 -1.909617 2 C s
196 1.916753 7 C s 176 -1.821938 6 C dzz
Vector 335 Occ=0.000000D+00 E= 8.872914D+00
MO Center= 9.9D-01, 4.8D-01, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.793991 5 C s 47 3.743638 2 C s
134 -3.170895 5 C s 217 3.149255 8 C s
221 3.131567 8 C s 188 3.080784 7 C s
76 -2.578159 3 C s 43 2.221195 2 C s
275 -2.168260 10 C s 72 -1.935371 3 C s
Vector 336 Occ=0.000000D+00 E= 8.900534D+00
MO Center= -8.9D-01, -4.7D-01, 8.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.378093 2 C s 43 5.156061 2 C s
55 -2.863977 2 C dxx 58 -2.847760 2 C dyy
60 -2.857950 2 C dzz 61 -2.675606 2 C dxx
66 -2.686225 2 C dzz 64 -2.639271 2 C dyy
254 2.056282 9 C s 221 -1.893393 8 C s
Vector 337 Occ=0.000000D+00 E= 8.985708D+00
MO Center= -5.3D-01, 5.2D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.930198 3 C s 72 5.509121 3 C s
87 -2.806458 3 C dyy 89 -2.785585 3 C dzz
84 -2.767620 3 C dxx 93 -2.602937 3 C dyy
90 -2.364771 3 C dxx 95 -2.350498 3 C dzz
51 -2.154288 2 C s 275 -1.775865 10 C s
Vector 338 Occ=0.000000D+00 E= 9.097708D+00
MO Center= 1.6D+00, 4.7D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.839995 7 C s 279 -6.558081 10 C s
192 -4.508157 7 C s 225 -4.371065 8 C s
134 4.096982 5 C s 188 -3.354208 7 C s
250 3.328852 9 C s 76 -3.164061 3 C s
254 -3.060783 9 C s 275 -3.020552 10 C s
Vector 339 Occ=0.000000D+00 E= 9.119282D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.912533 8 C s 250 5.427677 9 C s
221 -5.136591 8 C s 163 4.919798 6 C s
254 -4.943621 9 C s 134 -4.528640 5 C s
283 -3.663025 10 C s 167 -3.423574 6 C s
139 3.068869 5 C px 168 -3.069955 6 C px
Vector 340 Occ=0.000000D+00 E= 9.221860D+00
MO Center= 1.8D+00, 8.6D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.051617 7 C s 163 6.521862 6 C s
221 6.096026 8 C s 134 -5.758636 5 C s
250 -5.702321 9 C s 279 5.460794 10 C s
196 3.745376 7 C s 225 -3.599963 8 C s
188 -2.918518 7 C s 51 2.547684 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446246D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.457833 1 Cl s 5 4.842634 1 Cl s
3 -3.142783 1 Cl s 26 -2.643207 1 Cl dxx
29 -2.643661 1 Cl dyy 31 -2.642770 1 Cl dzz
51 -2.541052 2 C s 32 -2.128803 1 Cl dxx
35 -2.125519 1 Cl dyy 37 -2.126615 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793605D+01
MO Center= -1.8D+00, 1.5D+00, 3.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.582446 4 O s 105 7.302017 4 O s
113 -3.320459 4 O dxx 116 -3.321256 4 O dyy
118 -3.316837 4 O dzz 80 2.815493 3 C s
124 -2.828957 4 O dzz 119 -2.789170 4 O dxx
122 -2.772581 4 O dyy 51 2.152744 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609768D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.662122 1 Cl py 8 2.640282 1 Cl py
12 -2.064605 1 Cl pz 9 -2.047806 1 Cl pz
14 -1.895611 1 Cl py 196 1.625615 7 C s
80 1.488645 3 C s 15 1.472267 1 Cl pz
284 1.448146 10 C px 254 -1.346688 9 C s
Vector 344 Occ=0.000000D+00 E= 2.621410D+01
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.816611 1 Cl px 7 2.796342 1 Cl px
13 -2.021756 1 Cl px 12 -1.909941 1 Cl pz
9 -1.896530 1 Cl pz 15 1.375234 1 Cl pz
196 -1.279873 7 C s 284 -1.266371 10 C px
255 -1.160153 9 C px 16 1.126687 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.728467D+01
MO Center= -2.4D+00, -1.8D+00, -1.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.057467 2 C s 8 -2.176208 1 Cl py
11 -2.170288 1 Cl py 9 -2.085266 1 Cl pz
12 -2.079310 1 Cl pz 7 -1.922721 1 Cl px
10 -1.917844 1 Cl px 14 1.698376 1 Cl py
15 1.630799 1 Cl pz 13 1.495805 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458815D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.411622 7 C s 254 3.199268 9 C s
279 3.123116 10 C s 196 -3.003043 7 C s
80 -2.884061 3 C s 47 2.846588 2 C s
192 2.817544 7 C s 246 2.812752 9 C s
184 -2.314733 7 C s 159 2.261361 6 C s
Vector 347 Occ=0.000000D+00 E= 3.525424D+01
MO Center= -1.1D+00, -5.6D-01, 8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.922035 2 C s 43 4.675952 2 C s
39 -4.193126 2 C s 61 -3.029519 2 C dxx
64 -3.008791 2 C dyy 66 -3.000549 2 C dzz
225 2.630776 8 C s 58 -2.574629 2 C dyy
60 -2.583791 2 C dzz 55 -2.561487 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569871D+01
MO Center= 1.5D+00, 7.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.131287 3 C s 221 -5.142001 8 C s
225 3.852641 8 C s 217 -3.435521 8 C s
163 3.261006 6 C s 47 -2.794317 2 C s
213 2.627054 8 C s 159 2.537289 6 C s
192 2.482191 7 C s 246 -2.278321 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584139D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.517025 7 C s 250 6.435897 9 C s
192 -4.804189 7 C s 254 -4.813169 9 C s
188 -3.973560 7 C s 140 -3.746391 5 C py
279 -3.497000 10 C s 168 -3.348440 6 C px
184 2.799099 7 C s 246 2.764057 9 C s
Vector 350 Occ=0.000000D+00 E= 3.593728D+01
MO Center= 1.2D+00, 3.5D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.323830 7 C s 225 -6.000483 8 C s
279 -5.697781 10 C s 76 -4.339179 3 C s
221 4.175437 8 C s 163 3.647055 6 C s
275 -3.414204 10 C s 159 3.309585 6 C s
138 -3.238608 5 C s 283 3.110911 10 C s
Vector 351 Occ=0.000000D+00 E= 3.614943D+01
MO Center= 7.4D-01, 7.0D-01, -2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.279016 8 C s 221 -5.172193 8 C s
163 4.342153 6 C s 250 4.259611 9 C s
76 -4.225336 3 C s 254 -4.010895 9 C s
283 -4.008763 10 C s 72 -3.649751 3 C s
134 -3.285015 5 C s 80 3.223262 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625562D+01
MO Center= 6.7D-01, 2.3D-01, -1.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.808101 5 C s 225 -4.487200 8 C s
76 -4.137478 3 C s 130 4.079880 5 C s
275 3.522755 10 C s 126 -3.204881 5 C s
151 -2.815969 5 C dyy 168 2.218536 6 C px
250 -2.218549 9 C s 254 2.222966 9 C s
Vector 353 Occ=0.000000D+00 E= 3.651951D+01
MO Center= 1.4D+00, 6.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.238642 6 C s 192 -5.544343 7 C s
134 -5.447834 5 C s 279 5.165966 10 C s
221 5.094981 8 C s 250 -5.048822 9 C s
76 3.922288 3 C s 196 3.473631 7 C s
225 -3.261020 8 C s 275 3.229304 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750126D+01
MO Center= -1.8D+00, 1.5D+00, 3.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.377909 4 O s 101 5.181928 4 O s
97 -4.358742 4 O s 80 3.207422 3 C s
96 2.717135 4 O s 124 -2.583509 4 O dzz
119 -2.561087 4 O dxx 122 -2.553498 4 O dyy
254 -2.474062 9 C s 51 2.397009 2 C s
Vector 355 Occ=0.000000D+00 E= 2.212353D+02
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979148 1 Cl s 3 -1.766774 1 Cl s
1 -1.555304 1 Cl s 6 1.226769 1 Cl s
5 1.082026 1 Cl s 4 0.775573 1 Cl s
26 -0.625021 1 Cl dxx 29 -0.625092 1 Cl dyy
31 -0.624888 1 Cl dzz 51 -0.594032 2 C s
center of mass
--------------
x = -0.10653447 y = -0.00412570 z = -0.01928257
moments of inertia (a.u.)
------------------
1117.447561536743 -701.514017181111 325.839170469707
-701.514017181111 2322.717096743302 7.485884862222
325.839170469707 7.485884862222 3167.633338279402
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.897555 -0.345375 -0.345375 -1.206806
1 0 1 0 -2.883906 -1.348004 -1.348004 -0.187898
1 0 0 1 0.970031 0.339815 0.339815 0.290401
2 2 0 0 -77.287066 -610.143650 -610.143650 1143.000234
2 1 1 0 -12.997473 -178.643634 -178.643634 344.289794
2 1 0 1 1.965261 93.034360 93.034360 -184.103460
2 0 2 0 -70.174772 -290.282374 -290.282374 510.389976
2 0 1 1 1.583095 4.672856 4.672856 -7.762618
2 0 0 2 -52.458191 -66.589616 -66.589616 80.721040
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.488601 -3.433354 -0.299850 -0.000109 -0.000055 -0.000345
2 C -2.971637 -1.384630 2.055739 0.000621 -0.000939 0.001892
3 C -1.874433 1.018721 0.826808 0.002002 -0.000703 -0.001453
4 O -3.296592 2.846494 0.707015 -0.002010 0.001661 0.000203
5 C 0.789163 1.021796 0.077178 0.000338 0.000069 0.001106
6 C 2.097862 3.342204 -0.170559 0.000423 0.000263 -0.000020
7 C 4.652637 3.576549 -0.865185 -0.000305 -0.000943 0.000155
8 C 5.834463 1.224568 -1.270064 0.000098 0.000164 -0.000101
9 C 4.652880 -1.128645 -0.953123 -0.000959 0.000635 -0.000247
10 C 2.125979 -1.251077 -0.289282 0.000283 -0.000281 -0.000541
11 H -1.576528 -2.554215 2.990117 0.000067 -0.000129 -0.000295
12 H -4.476383 -0.827402 3.329223 -0.000454 0.000345 -0.000353
13 H 0.999292 5.018087 0.275391 0.000046 -0.000240 -0.000606
14 H 7.797739 1.181853 -1.898857 -0.000020 0.000083 0.000706
15 H 5.697488 -2.865629 -1.295312 0.000234 0.000104 -0.000555
16 H 1.189053 -3.062441 -0.137896 -0.000254 -0.000035 0.000454
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 69.32 |
----------------------------------------
| WALL | 0.04 | 69.55 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -844.00551758 -1.0D-04 0.00253 0.00039 0.01561 0.03791 2494.9
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 1.83673 0.00031
2 Stretch 2 3 1.54192 0.00097
3 Stretch 2 11 1.08285 -0.00002
4 Stretch 2 12 1.08404 0.00021
5 Stretch 3 4 1.22715 0.00253
6 Stretch 3 5 1.46427 -0.00020
7 Stretch 5 6 1.41582 -0.00020
8 Stretch 5 10 1.40878 -0.00017
9 Stretch 6 7 1.40649 -0.00055
10 Stretch 6 13 1.08634 -0.00035
11 Stretch 7 8 1.40929 -0.00067
12 Stretch 8 9 1.40349 -0.00031
13 Stretch 8 14 1.09114 -0.00024
14 Stretch 9 10 1.38407 -0.00037
15 Stretch 9 15 1.08777 0.00012
16 Stretch 10 16 1.08214 0.00018
17 Bend 1 2 3 111.41926 -0.00029
18 Bend 1 2 11 105.69361 0.00005
19 Bend 1 2 12 105.15422 0.00005
20 Bend 2 3 4 116.16534 -0.00020
21 Bend 2 3 5 118.53200 -0.00042
22 Bend 3 2 11 114.03502 0.00013
23 Bend 3 2 12 108.32619 -0.00020
24 Bend 3 5 6 119.79489 0.00035
25 Bend 3 5 10 121.31288 -0.00029
26 Bend 4 3 5 125.13230 0.00061
27 Bend 5 6 7 124.80832 -0.00007
28 Bend 5 6 13 115.22263 0.00005
29 Bend 5 10 9 118.69245 -0.00022
30 Bend 5 10 16 121.06304 -0.00006
31 Bend 6 5 10 118.82116 -0.00005
32 Bend 6 7 8 112.85611 0.00023
33 Bend 7 6 13 119.94529 0.00002
34 Bend 7 8 9 124.59145 0.00000
35 Bend 7 8 14 119.15582 -0.00005
36 Bend 8 9 10 120.15088 0.00012
37 Bend 8 9 15 120.22884 -0.00026
38 Bend 9 8 14 116.24752 0.00005
39 Bend 9 10 16 120.19190 0.00028
40 Bend 10 9 15 119.58153 0.00014
41 Bend 11 2 12 111.86407 0.00026
42 Torsion 1 2 3 4 90.07574 0.00001
43 Torsion 1 2 3 5 -94.42287 -0.00005
44 Torsion 2 3 5 6 -156.89179 0.00010
45 Torsion 2 3 5 10 20.00597 0.00021
46 Torsion 3 5 6 7 179.68839 -0.00013
47 Torsion 3 5 6 13 1.47027 -0.00014
48 Torsion 3 5 10 9 -178.85013 -0.00006
49 Torsion 3 5 10 16 3.78325 -0.00010
50 Torsion 4 3 2 11 -150.38045 -0.00005
51 Torsion 4 3 2 12 -25.12244 0.00023
52 Torsion 4 3 5 6 18.17015 -0.00001
53 Torsion 4 3 5 10 -164.93209 0.00010
54 Torsion 5 3 2 11 25.12093 -0.00011
55 Torsion 5 3 2 12 150.37895 0.00017
56 Torsion 5 6 7 8 -0.83880 0.00015
57 Torsion 5 10 9 8 -0.52000 0.00016
58 Torsion 5 10 9 15 -178.26126 0.00005
59 Torsion 6 5 10 9 -1.92288 0.00006
60 Torsion 6 5 10 16 -179.28950 0.00002
61 Torsion 6 7 8 9 -1.81873 0.00008
62 Torsion 6 7 8 14 177.31827 0.00015
63 Torsion 7 6 5 10 2.71341 -0.00023
64 Torsion 7 8 9 10 2.56023 -0.00024
65 Torsion 7 8 9 15 -179.71324 -0.00012
66 Torsion 8 7 6 13 177.30082 0.00016
67 Torsion 8 9 10 16 176.87024 0.00019
68 Torsion 10 5 6 13 -175.50471 -0.00023
69 Torsion 10 9 8 14 -176.59947 -0.00031
70 Torsion 14 8 9 15 1.12706 -0.00019
71 Torsion 15 9 10 16 -0.87102 0.00008
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11298E-06
Largest S eigenvalue : 4.70633E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.11D-06 2.70D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 2498.9
Time prior to 1st pass: 2499.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0054765867 -1.37D+03 2.56D-04 4.43D-04 2525.0
d= 0,ls=0.0,diis 2 -844.0055599725 -8.34D-05 1.24D-04 1.13D-05 2551.5
d= 0,ls=0.0,diis 3 -844.0055596465 3.26D-07 7.31D-05 1.97D-05 2577.9
d= 0,ls=0.0,diis 4 -844.0055622281 -2.58D-06 3.26D-05 2.49D-06 2604.8
d= 0,ls=0.0,diis 5 -844.0055625915 -3.63D-07 5.46D-06 3.02D-07 2631.7
Total DFT energy = -844.005562591492
One electron energy = -2220.075636408869
Coulomb energy = 928.000959516453
Exchange-Corr. energy = -82.674290231583
Nuclear repulsion energy = 530.743404532508
Numeric. integr. density = 79.999955541904
Total iterative time = 132.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014418D+02
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898820D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.040971 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013857D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565236 3 C s 68 0.452968 3 C s
76 0.065631 3 C s 72 0.031293 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012684D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565201 2 C s 39 0.453227 2 C s
47 0.072529 2 C s 43 0.027378 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003807D+01
MO Center= 4.9D-01, 4.2D-01, 2.2D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.537216 5 C s 126 0.430216 5 C s
270 0.175393 10 C s 271 0.140487 10 C s
134 0.052213 5 C s 130 0.034146 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003719D+01
MO Center= 1.1D+00, -5.5D-01, -1.3D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.536778 10 C s 271 0.429990 10 C s
125 -0.175560 5 C s 126 -0.140637 5 C s
279 0.044625 10 C s 196 -0.041425 7 C s
275 0.035556 10 C s 225 0.027800 8 C s
Vector 7 Occ=2.000000D+00 E=-1.002970D+01
MO Center= 2.5D+00, -6.0D-01, -5.0D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564570 9 C s 242 0.452391 9 C s
250 0.059179 9 C s 225 0.035797 8 C s
246 0.033979 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001669D+01
MO Center= 3.1D+00, 6.5D-01, -6.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565059 8 C s 213 0.452828 8 C s
221 0.066230 8 C s 225 -0.055829 8 C s
217 0.031587 8 C s
Vector 9 Occ=2.000000D+00 E=-1.001345D+01
MO Center= 1.1D+00, 1.8D+00, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565155 6 C s 155 0.452840 6 C s
163 0.056864 6 C s 159 0.034407 6 C s
167 -0.027290 6 C s 254 -0.026612 9 C s
168 -0.025028 6 C px
Vector 10 Occ=2.000000D+00 E=-9.961740D+00
MO Center= 2.5D+00, 1.9D+00, -4.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565171 7 C s 184 0.453262 7 C s
196 -0.059006 7 C s 192 0.044679 7 C s
188 0.037747 7 C s 254 0.034092 9 C s
225 0.028145 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355657D+00
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612198 1 Cl s 3 0.500766 1 Cl s
2 -0.327285 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.120001D+00
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.825229 1 Cl pz 8 0.732927 1 Cl py
7 0.550727 1 Cl px 12 0.223149 1 Cl pz
11 0.198192 1 Cl py 10 0.148925 1 Cl px
15 0.035459 1 Cl pz 14 0.031478 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.110493D+00
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.910408 1 Cl pz 8 -0.744776 1 Cl py
7 -0.373044 1 Cl px 12 0.246101 1 Cl pz
11 -0.201329 1 Cl py 10 -0.100844 1 Cl px
15 0.038449 1 Cl pz 14 -0.031438 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.110353D+00
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.039237 1 Cl px 8 -0.656053 1 Cl py
10 0.280927 1 Cl px 11 -0.177343 1 Cl py
9 -0.110870 1 Cl pz 13 0.043863 1 Cl px
12 -0.029971 1 Cl pz 14 -0.027696 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.141728D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473663 4 O s 105 0.326249 4 O s
72 0.218029 3 C s 97 -0.162475 4 O s
96 -0.105458 4 O s 76 0.098614 3 C s
68 -0.096994 3 C s 103 -0.089347 4 O py
74 0.074352 3 C py 43 0.067747 2 C s
Vector 16 Occ=2.000000D+00 E=-7.465921D-01
MO Center= -2.1D+00, -1.4D+00, 2.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584677 1 Cl s 4 -0.327271 1 Cl s
43 0.251107 2 C s 6 0.222092 1 Cl s
3 -0.181625 1 Cl s 2 0.088933 1 Cl s
39 -0.088001 2 C s 101 -0.084432 4 O s
22 0.077736 1 Cl s 105 -0.070533 4 O s
Vector 17 Occ=2.000000D+00 E=-7.002319D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.256034 10 C s 130 0.252013 5 C s
246 0.210179 9 C s 159 0.174970 6 C s
217 0.165958 8 C s 5 -0.114414 1 Cl s
188 0.111298 7 C s 134 0.098496 5 C s
126 -0.094929 5 C s 271 -0.094406 10 C s
Vector 18 Occ=2.000000D+00 E=-6.193047D-01
MO Center= 2.6D-01, -1.1D-01, 9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.259948 1 Cl s 246 0.206174 9 C s
43 -0.203647 2 C s 72 -0.201679 3 C s
217 0.197647 8 C s 130 -0.183492 5 C s
4 -0.145547 1 Cl s 101 0.137901 4 O s
6 0.123232 1 Cl s 105 0.118740 4 O s
Vector 19 Occ=2.000000D+00 E=-5.867802D-01
MO Center= 3.7D-01, 1.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.253581 6 C s 43 -0.237664 2 C s
5 0.225576 1 Cl s 246 -0.205496 9 C s
130 0.172001 5 C s 4 -0.125502 1 Cl s
6 0.108575 1 Cl s 275 -0.107237 10 C s
163 0.103219 6 C s 188 0.099639 7 C s
Vector 20 Occ=2.000000D+00 E=-5.716004D-01
MO Center= 1.0D+00, 2.1D-01, -5.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.249647 10 C s 188 -0.228809 7 C s
43 -0.211004 2 C s 217 -0.210696 8 C s
5 0.168118 1 Cl s 159 -0.153699 6 C s
279 0.108992 10 C s 130 0.095821 5 C s
4 -0.093474 1 Cl s 271 -0.092572 10 C s
Vector 21 Occ=2.000000D+00 E=-4.820386D-01
MO Center= 6.5D-01, 3.4D-01, 5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.244947 3 C s 217 0.211185 8 C s
159 -0.175758 6 C s 275 -0.149277 10 C s
43 -0.130820 2 C s 131 -0.126119 5 C px
101 -0.115551 4 O s 105 -0.108946 4 O s
73 0.096264 3 C px 76 0.094279 3 C s
Vector 22 Occ=2.000000D+00 E=-4.401790D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234325 9 C s 188 -0.195481 7 C s
159 0.164434 6 C s 275 -0.162148 10 C s
132 0.138523 5 C py 219 -0.119783 8 C py
340 0.116015 15 H s 250 0.107817 9 C s
217 -0.102732 8 C s 128 0.097466 5 C py
Vector 23 Occ=2.000000D+00 E=-4.019091D-01
MO Center= -2.8D-02, 2.2D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218050 3 C s 130 -0.172930 5 C s
51 -0.170395 2 C s 188 0.147650 7 C s
105 -0.145530 4 O s 101 -0.141358 4 O s
45 0.136484 2 C py 76 0.121559 3 C s
217 -0.112925 8 C s 103 -0.104423 4 O py
Vector 24 Occ=2.000000D+00 E=-3.805385D-01
MO Center= -1.2D-01, -3.0D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139362 10 C py 196 -0.136019 7 C s
45 0.133390 2 C py 300 -0.127975 11 H s
350 -0.125722 16 H s 44 -0.124257 2 C px
167 0.122756 6 C s 51 -0.120432 2 C s
254 0.105539 9 C s 131 0.104292 5 C px
Vector 25 Occ=2.000000D+00 E=-3.396559D-01
MO Center= 1.1D-01, -3.3D-01, 3.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183298 2 C px 310 -0.143672 12 H s
40 0.128841 2 C px 48 0.122532 2 C px
350 -0.117122 16 H s 309 -0.112932 12 H s
330 -0.113451 14 H s 218 -0.107410 8 C px
16 0.104781 1 Cl px 277 0.102312 10 C py
Vector 26 Occ=2.000000D+00 E=-3.308164D-01
MO Center= -7.7D-01, -2.0D-02, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181843 1 Cl py 46 -0.174047 2 C pz
102 -0.151786 4 O px 51 -0.140292 2 C s
74 -0.136732 3 C py 50 -0.131230 2 C pz
196 -0.124425 7 C s 105 0.121992 4 O s
8 -0.118200 1 Cl py 106 -0.117811 4 O px
Vector 27 Occ=2.000000D+00 E=-3.237493D-01
MO Center= -1.3D+00, -2.2D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.210969 1 Cl pz 17 0.168744 1 Cl py
75 -0.143427 3 C pz 6 -0.141845 1 Cl s
9 -0.136346 1 Cl pz 45 -0.130571 2 C py
102 0.118637 4 O px 16 0.112539 1 Cl px
8 -0.109899 1 Cl py 44 -0.108229 2 C px
Vector 28 Occ=2.000000D+00 E=-3.015438D-01
MO Center= -5.8D-02, 5.9D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192758 4 O py 105 0.179145 4 O s
73 0.171530 3 C px 188 0.143033 7 C s
99 0.136700 4 O py 107 0.131431 4 O py
101 0.120835 4 O s 69 0.119206 3 C px
131 -0.114907 5 C px 102 -0.097314 4 O px
Vector 29 Occ=2.000000D+00 E=-2.785193D-01
MO Center= 9.4D-01, 2.8D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175486 9 C px 276 -0.170185 10 C px
225 -0.142776 8 C s 103 -0.137762 4 O py
160 0.124288 6 C px 243 0.124855 9 C px
132 -0.121605 5 C py 272 -0.119861 10 C px
340 0.105928 15 H s 189 -0.104993 7 C px
Vector 30 Occ=2.000000D+00 E=-2.730167D-01
MO Center= 1.6D+00, 5.4D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.203624 9 C py 161 0.191651 6 C py
219 -0.145471 8 C py 244 0.141683 9 C py
157 0.133303 6 C py 340 -0.128370 15 H s
252 0.119726 9 C py 132 -0.109476 5 C py
320 0.109378 13 H s 131 -0.104864 5 C px
Vector 31 Occ=2.000000D+00 E=-2.546717D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.256453 2 C s 104 -0.232255 4 O pz
18 -0.200700 1 Cl pz 108 -0.197504 4 O pz
75 -0.163738 3 C pz 100 -0.158646 4 O pz
9 0.127751 1 Cl pz 21 -0.116448 1 Cl pz
225 -0.115898 8 C s 79 -0.111331 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.345464D-01
MO Center= 1.5D+00, 7.0D-02, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180072 10 C py 218 0.146077 8 C px
132 -0.144070 5 C py 350 -0.143863 16 H s
161 0.136872 6 C py 273 0.126442 10 C py
330 0.126302 14 H s 349 -0.123941 16 H s
281 0.119809 10 C py 351 -0.106223 16 H s
Vector 33 Occ=2.000000D+00 E=-2.096994D-01
MO Center= 3.1D-01, -1.9D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.221997 1 Cl px 17 -0.158425 1 Cl py
278 -0.154628 10 C pz 19 0.152602 1 Cl px
7 -0.138948 1 Cl px 249 -0.138931 9 C pz
196 0.131726 7 C s 104 0.122086 4 O pz
133 -0.118488 5 C pz 282 -0.118151 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.072402D-01
MO Center= -2.1D+00, -1.3D+00, -4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.374403 3 C s 18 0.368568 1 Cl pz
17 -0.337428 1 Cl py 51 -0.309121 2 C s
254 -0.288745 9 C s 21 0.255278 1 Cl pz
82 -0.237492 3 C py 9 -0.229528 1 Cl pz
20 -0.228514 1 Cl py 284 0.229588 10 C px
Vector 35 Occ=2.000000D+00 E=-1.987484D-01
MO Center= -1.3D+00, -1.1D+00, -3.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.400094 1 Cl px 284 0.381511 10 C px
80 0.326618 3 C s 255 0.304216 9 C px
19 0.283694 1 Cl px 254 -0.279301 9 C s
196 0.265326 7 C s 167 -0.262894 6 C s
168 -0.261935 6 C px 225 -0.262087 8 C s
Vector 36 Occ=2.000000D+00 E=-1.789807D-01
MO Center= 2.0D+00, 1.1D+00, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.179588 6 C px 189 -0.167728 7 C px
218 0.158079 8 C px 320 -0.131316 13 H s
156 0.125513 6 C px 185 -0.123502 7 C px
225 -0.120330 8 C s 330 0.120541 14 H s
219 -0.116895 8 C py 214 0.109707 8 C px
Vector 37 Occ=2.000000D+00 E=-1.333087D-01
MO Center= -1.4D+00, 9.2D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.267233 4 O px 106 0.258141 4 O px
103 0.205046 4 O py 107 0.195751 4 O py
98 0.185522 4 O px 104 -0.153002 4 O pz
196 0.147667 7 C s 108 -0.145709 4 O pz
99 0.143956 4 O py 77 -0.139004 3 C px
Vector 38 Occ=2.000000D+00 E=-1.052633D-01
MO Center= 1.4D+00, 5.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209676 5 C pz 249 -0.188952 9 C pz
137 0.178698 5 C pz 220 -0.177208 8 C pz
253 -0.171514 9 C pz 162 0.145787 6 C pz
224 -0.143426 8 C pz 104 -0.138208 4 O pz
129 0.137603 5 C pz 108 -0.130823 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.807928D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205140 10 C pz 191 -0.200399 7 C pz
80 0.198350 3 C s 282 0.191519 10 C pz
284 0.181100 10 C px 162 -0.176552 6 C pz
195 -0.156558 7 C pz 166 -0.154607 6 C pz
254 -0.145195 9 C s 255 0.142181 9 C px
Vector 40 Occ=2.000000D+00 E=-7.082116D-03
MO Center= 2.5D+00, 2.0D+00, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.668359 9 C s 80 -0.304701 3 C s
192 0.278426 7 C s 190 0.266273 7 C py
139 -0.245864 5 C px 194 0.245568 7 C py
283 0.245749 10 C s 225 -0.240652 8 C s
188 0.232823 7 C s 196 -0.230265 7 C s
Vector 41 Occ=0.000000D+00 E= 5.484653D-02
MO Center= -8.0D-01, 3.7D-02, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.094359 7 C s 22 -0.927228 1 Cl s
139 -0.687286 5 C px 53 -0.503808 2 C py
225 -0.437625 8 C s 352 0.400533 16 H s
285 0.365378 10 C py 284 0.351254 10 C px
138 -0.349455 5 C s 82 -0.335992 3 C py
Vector 42 Occ=0.000000D+00 E= 8.561304D-02
MO Center= -1.1D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.571620 2 C s 225 3.762343 8 C s
196 -2.551114 7 C s 312 -2.496688 12 H s
139 2.324163 5 C px 284 -2.249585 10 C px
302 -2.065814 11 H s 342 -1.985052 15 H s
254 1.893324 9 C s 256 -1.771995 9 C py
Vector 43 Occ=0.000000D+00 E= 9.774060D-02
MO Center= 1.8D+00, -2.0D+00, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.094531 5 C px 225 4.791294 8 C s
342 -4.738825 15 H s 80 3.972918 3 C s
255 3.713110 9 C px 138 3.191831 5 C s
167 -3.064140 6 C s 254 -2.859552 9 C s
256 -2.660390 9 C py 312 2.517990 12 H s
Vector 44 Occ=0.000000D+00 E= 1.064826D-01
MO Center= -1.2D+00, -1.4D+00, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.015843 7 C s 22 -3.299966 1 Cl s
51 3.118635 2 C s 352 2.972485 16 H s
284 2.933511 10 C px 254 -2.194442 9 C s
312 2.103810 12 H s 54 -1.767376 2 C pz
285 1.704988 10 C py 342 -1.698700 15 H s
Vector 45 Occ=0.000000D+00 E= 1.158685D-01
MO Center= 1.0D+00, -9.5D-01, 7.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.107149 7 C s 312 -4.025599 12 H s
332 -3.803888 14 H s 352 3.484146 16 H s
302 3.388121 11 H s 285 2.951462 10 C py
226 2.853540 8 C px 254 -2.391531 9 C s
52 -2.367267 2 C px 284 1.771991 10 C px
Vector 46 Occ=0.000000D+00 E= 1.293486D-01
MO Center= 2.5D+00, -7.5D-01, -2.0D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.275702 3 C s 225 7.939172 8 C s
226 -7.751904 8 C px 332 7.366907 14 H s
138 7.082121 5 C s 51 -6.700899 2 C s
342 -5.635457 15 H s 254 -5.136372 9 C s
196 -4.976325 7 C s 255 4.543189 9 C px
Vector 47 Occ=0.000000D+00 E= 1.326562D-01
MO Center= -1.7D-02, 2.6D+00, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.606793 9 C s 80 -12.711662 3 C s
139 -10.554356 5 C px 322 7.675828 13 H s
284 -7.549063 10 C px 196 -7.479976 7 C s
168 6.293400 6 C px 169 -5.714367 6 C py
140 5.633887 5 C py 81 -5.363545 3 C px
Vector 48 Occ=0.000000D+00 E= 1.421604D-01
MO Center= 1.4D+00, 3.2D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.265322 9 C s 80 -3.255136 3 C s
168 3.207328 6 C px 322 3.081528 13 H s
352 -3.078663 16 H s 196 -2.823691 7 C s
225 -2.765835 8 C s 140 2.511110 5 C py
342 2.421229 15 H s 226 2.278923 8 C px
Vector 49 Occ=0.000000D+00 E= 1.449312D-01
MO Center= 9.0D-01, -7.9D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.509771 16 H s 225 6.745479 8 C s
256 -5.340379 9 C py 342 -5.041646 15 H s
302 -4.931547 11 H s 283 -4.765850 10 C s
285 4.778483 10 C py 168 -3.404768 6 C px
332 3.294770 14 H s 226 -3.258206 8 C px
Vector 50 Occ=0.000000D+00 E= 1.607800D-01
MO Center= -8.9D-01, -1.5D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.389435 8 C s 283 -7.171866 10 C s
256 -5.598717 9 C py 352 5.354859 16 H s
342 -4.340284 15 H s 254 -4.228683 9 C s
285 2.938242 10 C py 22 2.681902 1 Cl s
167 -2.492839 6 C s 51 -2.449358 2 C s
Vector 51 Occ=0.000000D+00 E= 1.638032D-01
MO Center= -9.5D-01, -3.4D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.604321 2 C s 80 -9.323182 3 C s
82 6.425354 3 C py 256 -5.334550 9 C py
283 -5.316052 10 C s 138 -5.244315 5 C s
196 5.108063 7 C s 285 4.856959 10 C py
53 4.064336 2 C py 322 -3.980123 13 H s
Vector 52 Occ=0.000000D+00 E= 1.675036D-01
MO Center= -1.6D-01, -7.5D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.583488 8 C s 139 8.354611 5 C px
283 -8.375331 10 C s 51 7.373398 2 C s
254 -7.387052 9 C s 196 -5.875383 7 C s
138 5.645918 5 C s 54 -4.769165 2 C pz
256 -4.554394 9 C py 167 -4.395333 6 C s
Vector 53 Occ=0.000000D+00 E= 1.773812D-01
MO Center= -1.7D+00, -3.0D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.204774 7 C s 51 -7.318635 2 C s
284 7.088664 10 C px 225 -6.347747 8 C s
168 -5.090339 6 C px 82 -4.632394 3 C py
138 -4.302539 5 C s 139 -4.259943 5 C px
283 3.997378 10 C s 197 -3.543223 7 C px
Vector 54 Occ=0.000000D+00 E= 1.850410D-01
MO Center= 1.3D-02, 2.3D-01, 2.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.726261 7 C s 254 -16.958858 9 C s
80 11.470859 3 C s 284 10.993894 10 C px
140 -10.623180 5 C py 225 -10.066894 8 C s
168 -9.884874 6 C px 255 7.637669 9 C px
283 6.927721 10 C s 139 5.754856 5 C px
Vector 55 Occ=0.000000D+00 E= 1.892579D-01
MO Center= -5.3D-02, -2.5D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.443211 9 C s 80 -4.695803 3 C s
284 -3.237202 10 C px 312 -3.209965 12 H s
139 -3.088893 5 C px 283 2.505839 10 C s
81 -2.147946 3 C px 22 1.913810 1 Cl s
138 -1.895071 5 C s 54 1.718202 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.965647D-01
MO Center= 7.5D-02, -5.3D-01, -6.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.142374 5 C px 80 17.692306 3 C s
196 -14.777676 7 C s 138 14.627433 5 C s
254 -14.672901 9 C s 225 14.072576 8 C s
51 11.456196 2 C s 167 -9.410185 6 C s
283 -7.550585 10 C s 285 -7.245071 10 C py
Vector 57 Occ=0.000000D+00 E= 2.042300D-01
MO Center= 1.6D+00, 1.7D-01, 5.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.001735 7 C s 225 -14.871073 8 C s
284 11.893861 10 C px 283 9.403330 10 C s
254 -8.045616 9 C s 140 -7.986021 5 C py
255 7.616198 9 C px 80 7.437855 3 C s
168 -5.580723 6 C px 197 -5.179073 7 C px
Vector 58 Occ=0.000000D+00 E= 2.088338D-01
MO Center= 1.7D+00, -1.2D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.344521 2 C s 139 11.429141 5 C px
167 -9.538492 6 C s 255 9.201840 9 C px
342 -6.105949 15 H s 227 5.793936 8 C py
285 -5.689333 10 C py 81 5.627058 3 C px
140 -5.574054 5 C py 225 5.499684 8 C s
Vector 59 Occ=0.000000D+00 E= 2.130304D-01
MO Center= 4.2D-01, 6.6D-01, 9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.709400 2 C s 139 14.104611 5 C px
167 -11.934959 6 C s 81 10.272171 3 C px
254 -9.371631 9 C s 284 7.728209 10 C px
255 7.269588 9 C px 83 -7.085346 3 C pz
82 5.612960 3 C py 54 -5.454267 2 C pz
Vector 60 Occ=0.000000D+00 E= 2.170721D-01
MO Center= 3.7D-01, -5.8D-01, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.136414 8 C s 51 -21.816435 2 C s
138 15.682612 5 C s 80 11.951865 3 C s
283 -9.127309 10 C s 256 -8.855229 9 C py
81 -8.239938 3 C px 196 -8.069082 7 C s
226 -6.859638 8 C px 254 -6.709705 9 C s
Vector 61 Occ=0.000000D+00 E= 2.188302D-01
MO Center= -9.1D-01, -4.0D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.368933 7 C s 254 -16.943335 9 C s
284 7.677296 10 C px 352 6.776867 16 H s
140 -6.703328 5 C py 283 -5.998256 10 C s
312 5.253202 12 H s 256 -5.145287 9 C py
52 4.810949 2 C px 227 -4.595031 8 C py
Vector 62 Occ=0.000000D+00 E= 2.253662D-01
MO Center= -3.8D-01, 3.7D-02, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.858436 10 C s 225 -9.187787 8 C s
256 9.020855 9 C py 284 9.029122 10 C px
227 8.306536 8 C py 255 7.118119 9 C px
312 6.816420 12 H s 80 5.758211 3 C s
51 -5.657378 2 C s 285 -5.603126 10 C py
Vector 63 Occ=0.000000D+00 E= 2.300282D-01
MO Center= 1.0D+00, -1.4D+00, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.460236 8 C s 256 -12.945293 9 C py
283 -11.022131 10 C s 285 9.885197 10 C py
80 -8.794354 3 C s 284 -7.143850 10 C px
342 -6.968069 15 H s 302 6.914145 11 H s
51 -6.779629 2 C s 227 -6.108032 8 C py
Vector 64 Occ=0.000000D+00 E= 2.364133D-01
MO Center= 5.7D-02, -5.1D-01, -2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.787134 5 C px 80 13.782448 3 C s
254 -11.702147 9 C s 81 10.698661 3 C px
285 -10.041554 10 C py 196 -9.897126 7 C s
22 9.264154 1 Cl s 255 8.658000 9 C px
167 -8.524406 6 C s 53 8.084520 2 C py
Vector 65 Occ=0.000000D+00 E= 2.440073D-01
MO Center= 1.4D+00, 4.8D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.427692 9 C s 80 -18.076347 3 C s
284 -14.989675 10 C px 196 -14.245351 7 C s
225 10.302746 8 C s 51 7.454901 2 C s
139 -7.337233 5 C px 226 -6.572338 8 C px
352 -6.206678 16 H s 168 6.092987 6 C px
Vector 66 Occ=0.000000D+00 E= 2.466912D-01
MO Center= 1.4D+00, -3.0D-01, 1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.286443 3 C s 51 -17.498031 2 C s
138 14.417883 5 C s 254 -11.145665 9 C s
226 -10.901555 8 C px 225 10.527920 8 C s
196 -9.085003 7 C s 255 7.380255 9 C px
332 7.215987 14 H s 139 6.906822 5 C px
Vector 67 Occ=0.000000D+00 E= 2.526746D-01
MO Center= 3.4D-01, 1.9D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 30.350218 9 C s 51 -21.594502 2 C s
139 -19.496907 5 C px 80 -16.700002 3 C s
225 -15.310816 8 C s 167 14.433803 6 C s
196 -13.645177 7 C s 168 13.327735 6 C px
140 11.589757 5 C py 283 11.075790 10 C s
Vector 68 Occ=0.000000D+00 E= 2.583573D-01
MO Center= 1.8D+00, 1.1D+00, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.349323 2 C s 168 21.413758 6 C px
225 -20.017590 8 C s 81 17.073685 3 C px
197 16.038294 7 C px 82 14.593983 3 C py
196 -12.662565 7 C s 169 12.189148 6 C py
198 -9.629503 7 C py 227 -9.661961 8 C py
Vector 69 Occ=0.000000D+00 E= 2.617487D-01
MO Center= 1.6D+00, 5.6D-01, -9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.079070 7 C s 168 -5.875464 6 C px
254 -5.202186 9 C s 167 -4.760974 6 C s
284 4.493989 10 C px 197 -3.830014 7 C px
199 3.804371 7 C pz 228 -3.760054 8 C pz
140 -3.351937 5 C py 169 -3.113875 6 C py
Vector 70 Occ=0.000000D+00 E= 2.662260D-01
MO Center= 8.9D-01, 3.7D-01, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.126508 9 C s 285 5.770297 10 C py
225 -5.616262 8 C s 80 -5.345679 3 C s
352 5.223224 16 H s 196 -3.491100 7 C s
168 3.401214 6 C px 342 -3.325242 15 H s
139 -3.281146 5 C px 52 -3.111416 2 C px
Vector 71 Occ=0.000000D+00 E= 2.698005D-01
MO Center= 9.6D-01, 9.7D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -7.781634 9 C s 139 7.671445 5 C px
169 7.493499 6 C py 322 -6.636311 13 H s
22 6.292728 1 Cl s 82 5.218103 3 C py
140 -4.981316 5 C py 227 -4.078022 8 C py
197 3.838579 7 C px 168 -3.744927 6 C px
Vector 72 Occ=0.000000D+00 E= 2.747422D-01
MO Center= 8.1D-01, 3.5D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.179975 3 C s 284 7.350292 10 C px
225 -6.478255 8 C s 51 -5.721651 2 C s
196 4.898521 7 C s 283 4.560909 10 C s
82 -4.511462 3 C py 254 -4.281571 9 C s
141 -3.987794 5 C pz 140 -3.808270 5 C py
Vector 73 Occ=0.000000D+00 E= 2.789095D-01
MO Center= 2.0D+00, 3.3D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.089003 8 C s 51 -18.903535 2 C s
197 -10.308018 7 C px 168 -9.708812 6 C px
81 -9.507439 3 C px 82 -8.404163 3 C py
352 -8.170067 16 H s 255 -7.165905 9 C px
342 5.695117 15 H s 198 5.354120 7 C py
Vector 74 Occ=0.000000D+00 E= 2.860195D-01
MO Center= 1.3D+00, -5.1D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.047115 3 C s 254 -13.099944 9 C s
227 -11.000498 8 C py 168 9.071189 6 C px
51 -8.669386 2 C s 285 -8.413526 10 C py
138 8.288412 5 C s 352 -8.105470 16 H s
167 6.710291 6 C s 255 -6.305060 9 C px
Vector 75 Occ=0.000000D+00 E= 2.916434D-01
MO Center= 7.5D-01, 3.7D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.039523 8 C py 196 14.710349 7 C s
225 14.297624 8 C s 255 -12.942095 9 C px
283 -12.885234 10 C s 284 -12.679716 10 C px
80 -11.963687 3 C s 51 11.204929 2 C s
256 -8.738235 9 C py 254 -7.886180 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990652D-01
MO Center= 6.2D-01, 8.4D-01, -4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.576574 2 C s 225 -16.727026 8 C s
254 8.413840 9 C s 283 8.011477 10 C s
22 -7.939270 1 Cl s 138 -5.831887 5 C s
83 -5.800620 3 C pz 256 5.636769 9 C py
140 5.523292 5 C py 80 -4.823151 3 C s
Vector 77 Occ=0.000000D+00 E= 3.097169D-01
MO Center= 3.8D-01, 1.6D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -31.135155 9 C s 51 28.795009 2 C s
283 -18.831521 10 C s 139 17.737517 5 C px
81 16.635680 3 C px 225 16.412392 8 C s
227 -15.226486 8 C py 285 -13.075794 10 C py
80 11.219938 3 C s 352 -9.785682 16 H s
Vector 78 Occ=0.000000D+00 E= 3.160054D-01
MO Center= 2.3D-01, 4.8D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -28.761067 8 C s 80 27.948992 3 C s
196 -24.712379 7 C s 283 16.605499 10 C s
138 14.980581 5 C s 256 13.707826 9 C py
22 -13.048134 1 Cl s 82 -12.455871 3 C py
140 12.170346 5 C py 285 -9.986479 10 C py
Vector 79 Occ=0.000000D+00 E= 3.227485D-01
MO Center= 1.3D-01, -2.6D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 38.590883 2 C s 254 37.885975 9 C s
80 -33.675319 3 C s 225 -29.690419 8 C s
138 -22.325838 5 C s 140 16.413117 5 C py
283 14.044849 10 C s 168 12.750543 6 C px
226 10.341215 8 C px 139 -9.673947 5 C px
Vector 80 Occ=0.000000D+00 E= 3.274650D-01
MO Center= 1.2D+00, 9.8D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 60.252887 8 C s 196 -48.186672 7 C s
51 46.241645 2 C s 283 -33.185266 10 C s
167 -29.095354 6 C s 82 17.894690 3 C py
81 17.333593 3 C px 139 14.123787 5 C px
198 11.839533 7 C py 54 -10.790489 2 C pz
Vector 81 Occ=0.000000D+00 E= 3.343127D-01
MO Center= 1.3D+00, 7.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 53.897525 9 C s 196 -44.368266 7 C s
227 36.225079 8 C py 283 36.322272 10 C s
225 -28.318747 8 C s 256 22.131697 9 C py
255 20.421709 9 C px 197 -11.862658 7 C px
139 -11.696139 5 C px 198 8.921606 7 C py
Vector 82 Occ=0.000000D+00 E= 3.390622D-01
MO Center= 6.9D-01, 1.5D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.804229 3 C s 227 28.051618 8 C py
255 26.684041 9 C px 167 -26.064631 6 C s
139 21.766989 5 C px 196 -19.007109 7 C s
284 15.716766 10 C px 138 15.422764 5 C s
197 -14.701652 7 C px 285 -13.541073 10 C py
Vector 83 Occ=0.000000D+00 E= 3.460338D-01
MO Center= 8.9D-01, 2.4D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -39.662672 9 C s 139 37.945133 5 C px
225 31.789942 8 C s 80 27.858866 3 C s
138 26.855623 5 C s 283 -24.825414 10 C s
51 13.927872 2 C s 256 -13.482851 9 C py
196 -12.827663 7 C s 227 -10.031849 8 C py
Vector 84 Occ=0.000000D+00 E= 3.531885D-01
MO Center= 1.4D+00, 2.9D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -45.622543 8 C py 255 -43.519161 9 C px
167 41.886982 6 C s 80 -36.477698 3 C s
283 -35.629372 10 C s 284 -34.998654 10 C px
139 -28.943215 5 C px 197 28.008391 7 C px
225 23.336521 8 C s 140 21.157344 5 C py
Vector 85 Occ=0.000000D+00 E= 3.612649D-01
MO Center= 1.0D+00, 9.3D-01, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 72.574009 7 C s 225 -48.303576 8 C s
284 47.143204 10 C px 168 -41.921034 6 C px
283 39.368167 10 C s 138 -34.609850 5 C s
167 -34.189948 6 C s 197 -33.512643 7 C px
255 32.271025 9 C px 140 -31.391455 5 C py
Vector 86 Occ=0.000000D+00 E= 3.688560D-01
MO Center= 8.3D-01, 3.7D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 32.824539 6 C s 227 -31.848942 8 C py
168 26.789628 6 C px 284 -25.422965 10 C px
197 24.789419 7 C px 255 -24.568313 9 C px
283 -20.339064 10 C s 256 -18.735664 9 C py
198 -14.749939 7 C py 139 -13.867408 5 C px
Vector 87 Occ=0.000000D+00 E= 3.823283D-01
MO Center= 7.9D-01, 1.2D+00, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 59.705432 6 C px 197 46.475860 7 C px
227 -42.897979 8 C py 80 38.071007 3 C s
196 -37.453335 7 C s 169 35.948497 6 C py
254 -35.565089 9 C s 225 -30.617597 8 C s
51 29.581492 2 C s 138 29.408902 5 C s
Vector 88 Occ=0.000000D+00 E= 3.974896D-01
MO Center= -6.0D-01, -2.7D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 73.091467 2 C s 168 28.197049 6 C px
227 -28.070246 8 C py 225 -23.504962 8 C s
197 22.416115 7 C px 255 -20.700563 9 C px
80 -19.054375 3 C s 22 -18.130104 1 Cl s
81 16.593102 3 C px 198 -15.970873 7 C py
Vector 89 Occ=0.000000D+00 E= 4.030265D-01
MO Center= 6.6D-01, -3.0D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 52.190561 7 C s 168 -28.593002 6 C px
138 -22.537793 5 C s 284 22.492114 10 C px
197 -20.170647 7 C px 140 -18.414265 5 C py
167 -14.655154 6 C s 169 -13.962725 6 C py
283 11.732370 10 C s 227 11.173040 8 C py
Vector 90 Occ=0.000000D+00 E= 4.131402D-01
MO Center= -2.9D-01, 5.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.490427 3 C s 196 -13.672613 7 C s
51 -12.624666 2 C s 138 11.460162 5 C s
168 9.434102 6 C px 139 7.927949 5 C px
255 7.285432 9 C px 284 6.947697 10 C px
81 6.694173 3 C px 254 -6.691429 9 C s
Vector 91 Occ=0.000000D+00 E= 4.160197D-01
MO Center= -1.1D-01, 1.3D+00, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 36.737235 2 C s 80 -25.197336 3 C s
254 21.384623 9 C s 168 17.916715 6 C px
82 14.694573 3 C py 284 -14.717047 10 C px
196 -14.065744 7 C s 256 -12.039661 9 C py
285 9.649905 10 C py 138 -9.069172 5 C s
Vector 92 Occ=0.000000D+00 E= 4.187402D-01
MO Center= 2.6D+00, 2.8D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 25.433136 3 C s 196 -22.014843 7 C s
138 17.867830 5 C s 139 16.383269 5 C px
226 -16.062380 8 C px 254 -15.947102 9 C s
169 13.938200 6 C py 168 12.534122 6 C px
51 11.268416 2 C s 197 11.180549 7 C px
Vector 93 Occ=0.000000D+00 E= 4.327515D-01
MO Center= -3.6D-01, 9.2D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 29.956359 7 C s 254 -25.221737 9 C s
168 -19.415830 6 C px 225 17.294298 8 C s
140 -16.792792 5 C py 139 15.604546 5 C px
256 -10.921082 9 C py 167 -10.235891 6 C s
283 -9.659874 10 C s 51 9.357220 2 C s
Vector 94 Occ=0.000000D+00 E= 4.429622D-01
MO Center= 8.4D-02, 5.0D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.712478 8 C s 283 -14.170478 10 C s
254 -14.084048 9 C s 82 12.830538 3 C py
256 -11.550124 9 C py 51 10.895683 2 C s
139 10.083416 5 C px 140 -7.795520 5 C py
227 -6.989588 8 C py 167 -5.853979 6 C s
Vector 95 Occ=0.000000D+00 E= 4.532550D-01
MO Center= -7.9D-01, 6.2D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.962906 2 C s 139 14.640224 5 C px
167 -14.424829 6 C s 284 13.683202 10 C px
285 -13.352610 10 C py 80 13.273965 3 C s
81 12.084620 3 C px 254 -11.406709 9 C s
256 10.870513 9 C py 83 -8.796076 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.684285D-01
MO Center= -2.5D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.732643 6 C px 225 -22.997386 8 C s
51 20.000429 2 C s 254 17.634149 9 C s
196 -16.619911 7 C s 140 14.762274 5 C py
167 13.076409 6 C s 80 -12.229727 3 C s
197 11.068414 7 C px 226 10.749011 8 C px
Vector 97 Occ=0.000000D+00 E= 4.845414D-01
MO Center= -2.5D-01, 6.0D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 35.746359 8 C s 80 -26.079647 3 C s
168 -24.024897 6 C px 196 21.003528 7 C s
167 -14.294373 6 C s 140 -13.065847 5 C py
138 -12.832267 5 C s 226 -12.725005 8 C px
283 -12.656679 10 C s 197 -11.257334 7 C px
Vector 98 Occ=0.000000D+00 E= 4.942424D-01
MO Center= -1.1D+00, -4.2D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.637580 6 C s 168 13.204500 6 C px
51 -10.354743 2 C s 255 -10.130141 9 C px
227 -9.817749 8 C py 225 -9.221074 8 C s
197 8.454852 7 C px 285 7.731989 10 C py
139 -7.370783 5 C px 47 5.848115 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973976D-01
MO Center= 1.3D+00, 1.1D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.870137 2 C s 284 12.013564 10 C px
167 -10.749641 6 C s 81 8.355613 3 C px
196 7.911198 7 C s 225 -7.875263 8 C s
254 -7.104894 9 C s 138 -6.182447 5 C s
140 -5.926065 5 C py 169 5.718840 6 C py
Vector 100 Occ=0.000000D+00 E= 5.091917D-01
MO Center= -7.0D-01, -4.6D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.845585 2 C s 80 10.119982 3 C s
285 -9.534953 10 C py 254 -8.989052 9 C s
81 8.242509 3 C px 352 -7.124576 16 H s
284 6.628681 10 C px 167 -5.270423 6 C s
225 -5.236703 8 C s 22 -5.191336 1 Cl s
Vector 101 Occ=0.000000D+00 E= 5.178039D-01
MO Center= -1.7D+00, -8.5D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.296829 3 C s 167 -11.196396 6 C s
196 -10.625455 7 C s 227 9.940503 8 C py
139 9.659261 5 C px 255 9.423601 9 C px
81 8.148176 3 C px 76 6.560432 3 C s
51 6.495608 2 C s 285 -6.329910 10 C py
Vector 102 Occ=0.000000D+00 E= 5.285551D-01
MO Center= 3.1D-01, 5.4D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.528685 9 C s 168 12.790368 6 C px
196 -12.462123 7 C s 255 -12.159257 9 C px
284 -12.187300 10 C px 139 -11.970344 5 C px
140 11.716365 5 C py 167 11.735598 6 C s
80 -10.990094 3 C s 227 -8.482971 8 C py
Vector 103 Occ=0.000000D+00 E= 5.420993D-01
MO Center= -5.6D-01, -2.7D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.918795 2 C s 196 12.908923 7 C s
167 -10.443862 6 C s 284 8.787870 10 C px
254 -7.692599 9 C s 140 -7.624776 5 C py
82 7.503706 3 C py 138 -7.315137 5 C s
81 6.635706 3 C px 225 -6.204319 8 C s
Vector 104 Occ=0.000000D+00 E= 5.570416D-01
MO Center= 6.6D-01, -2.8D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.679710 3 C s 254 -23.022545 9 C s
138 22.358472 5 C s 139 18.887193 5 C px
225 16.551182 8 C s 283 -13.241900 10 C s
196 -11.888689 7 C s 169 10.915276 6 C py
197 8.690171 7 C px 227 -8.625944 8 C py
Vector 105 Occ=0.000000D+00 E= 5.596092D-01
MO Center= -1.3D+00, -8.4D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.555849 7 C s 51 13.052846 2 C s
139 10.977341 5 C px 168 10.132427 6 C px
81 7.600004 3 C px 197 7.210207 7 C px
283 -6.977585 10 C s 82 6.835039 3 C py
47 -6.780879 2 C s 169 6.790909 6 C py
Vector 106 Occ=0.000000D+00 E= 5.658488D-01
MO Center= -3.0D-01, -9.8D-02, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.477098 6 C s 140 6.304957 5 C py
197 5.664460 7 C px 82 -5.221717 3 C py
168 5.160058 6 C px 196 -4.673920 7 C s
227 -4.677324 8 C py 279 4.469189 10 C s
81 -4.355584 3 C px 138 4.311149 5 C s
Vector 107 Occ=0.000000D+00 E= 5.796957D-01
MO Center= 2.4D-02, -3.7D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 17.010739 9 C s 80 -10.252261 3 C s
139 -8.654791 5 C px 283 8.654367 10 C s
227 7.739086 8 C py 138 -6.993454 5 C s
134 5.507738 5 C s 250 -5.135429 9 C s
197 -5.090655 7 C px 163 4.762194 6 C s
Vector 108 Occ=0.000000D+00 E= 5.820683D-01
MO Center= -2.6D-02, -5.9D-02, 3.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.054609 2 C s 163 6.123739 6 C s
225 -5.066919 8 C s 168 4.589791 6 C px
196 -3.746240 7 C s 76 3.506204 3 C s
279 -3.493193 10 C s 52 3.465840 2 C px
169 3.231409 6 C py 221 -3.224748 8 C s
Vector 109 Occ=0.000000D+00 E= 5.928300D-01
MO Center= -9.6D-01, -6.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.013570 7 C s 139 -10.337570 5 C px
51 -7.147054 2 C s 138 -6.334111 5 C s
82 -6.161631 3 C py 225 -5.983983 8 C s
168 -5.898707 6 C px 81 -3.797105 3 C px
76 -3.626430 3 C s 284 3.613739 10 C px
Vector 110 Occ=0.000000D+00 E= 6.033909D-01
MO Center= 1.2D-01, -5.6D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.702196 1 Cl s 51 -5.702189 2 C s
279 5.673757 10 C s 255 5.433703 9 C px
254 -4.695197 9 C s 284 4.638396 10 C px
167 -4.612872 6 C s 81 4.466570 3 C px
53 4.107795 2 C py 352 4.014417 16 H s
Vector 111 Occ=0.000000D+00 E= 6.126832D-01
MO Center= 1.5D-01, -3.7D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.177598 3 C s 284 19.393385 10 C px
255 16.116992 9 C px 227 13.676888 8 C py
167 -13.445941 6 C s 283 12.641693 10 C s
168 -11.755414 6 C px 254 -11.562958 9 C s
225 -10.371973 8 C s 197 -9.343628 7 C px
Vector 112 Occ=0.000000D+00 E= 6.182685D-01
MO Center= -5.7D-01, -5.6D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.399360 10 C s 168 12.175345 6 C px
227 -11.431526 8 C py 255 -10.020071 9 C px
225 8.837166 8 C s 197 8.467128 7 C px
256 -7.694892 9 C py 167 7.274296 6 C s
284 -7.149603 10 C px 196 -6.028206 7 C s
Vector 113 Occ=0.000000D+00 E= 6.243173D-01
MO Center= 4.3D-01, -1.2D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.201182 8 C s 51 9.040980 2 C s
196 -9.028622 7 C s 22 -7.795626 1 Cl s
279 6.343127 10 C s 254 5.579786 9 C s
227 5.142256 8 C py 76 -4.278501 3 C s
138 3.843944 5 C s 140 3.343869 5 C py
Vector 114 Occ=0.000000D+00 E= 6.389064D-01
MO Center= 6.0D-01, -2.0D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 18.899447 10 C s 168 -16.337891 6 C px
196 15.161626 7 C s 227 13.836703 8 C py
225 -13.686092 8 C s 51 -13.081877 2 C s
256 12.055456 9 C py 197 -11.917547 7 C px
255 11.690159 9 C px 284 11.355228 10 C px
Vector 115 Occ=0.000000D+00 E= 6.483557D-01
MO Center= 6.9D-03, -3.1D-03, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.415353 3 C s 225 -13.711915 8 C s
283 8.353954 10 C s 279 -6.143636 10 C s
192 5.988652 7 C s 254 -5.944641 9 C s
22 -5.820104 1 Cl s 169 5.638732 6 C py
138 5.595014 5 C s 255 5.176109 9 C px
Vector 116 Occ=0.000000D+00 E= 6.492499D-01
MO Center= 7.0D-01, 3.9D-01, -8.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.468773 6 C s 168 14.342425 6 C px
284 -13.985442 10 C px 254 12.911742 9 C s
139 -12.477424 5 C px 196 -11.783681 7 C s
80 -10.097046 3 C s 197 10.093128 7 C px
227 -10.054794 8 C py 255 -9.956860 9 C px
Vector 117 Occ=0.000000D+00 E= 6.630189D-01
MO Center= 1.0D+00, 6.8D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.383368 7 C s 254 -12.661291 9 C s
284 11.110129 10 C px 167 -9.855888 6 C s
80 9.324478 3 C s 140 -9.025983 5 C py
225 -8.034848 8 C s 221 -7.179345 8 C s
256 6.873752 9 C py 168 -6.815217 6 C px
Vector 118 Occ=0.000000D+00 E= 6.744374D-01
MO Center= 9.0D-01, -3.3D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.958582 8 C s 47 6.883145 2 C s
254 6.222571 9 C s 22 -5.835996 1 Cl s
51 -5.782334 2 C s 227 4.916916 8 C py
196 -4.417939 7 C s 139 -4.327190 5 C px
76 -3.959182 3 C s 81 -3.905066 3 C px
Vector 119 Occ=0.000000D+00 E= 6.783216D-01
MO Center= 1.0D+00, 2.8D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.933960 2 C s 168 18.193820 6 C px
196 -17.354110 7 C s 80 -16.700569 3 C s
254 16.412957 9 C s 284 -13.474733 10 C px
140 12.599255 5 C py 197 11.937941 7 C px
227 -11.936238 8 C py 255 -11.586812 9 C px
Vector 120 Occ=0.000000D+00 E= 6.826429D-01
MO Center= -1.5D-02, 9.4D-02, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.974254 2 C s 139 12.017138 5 C px
196 -10.379984 7 C s 47 9.902979 2 C s
138 9.950974 5 C s 168 8.025745 6 C px
254 -7.592897 9 C s 225 7.170755 8 C s
169 7.129369 6 C py 283 -6.992538 10 C s
Vector 121 Occ=0.000000D+00 E= 6.866197D-01
MO Center= 3.8D-01, 2.3D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.423093 8 C s 51 -15.503951 2 C s
284 -13.125320 10 C px 283 -10.301370 10 C s
139 -9.616596 5 C px 80 -9.344950 3 C s
256 -9.325484 9 C py 81 -8.925709 3 C px
167 8.651783 6 C s 255 -7.081469 9 C px
Vector 122 Occ=0.000000D+00 E= 7.043494D-01
MO Center= 1.1D+00, 3.0D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.798357 8 C s 196 -10.575456 7 C s
284 -6.388138 10 C px 138 6.265821 5 C s
283 -6.138848 10 C s 6 4.280785 1 Cl s
22 -3.662953 1 Cl s 250 3.050776 9 C s
47 2.983937 2 C s 256 -2.502722 9 C py
Vector 123 Occ=0.000000D+00 E= 7.096334D-01
MO Center= -3.3D-01, -3.3D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.706063 3 C s 254 -20.740349 9 C s
284 13.073868 10 C px 196 11.068300 7 C s
51 -8.877432 2 C s 140 -8.504891 5 C py
225 -7.956683 8 C s 139 7.790651 5 C px
255 7.716470 9 C px 6 6.891712 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199957D-01
MO Center= 1.0D+00, 9.9D-01, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.911085 8 C s 196 -9.948516 7 C s
284 -7.743205 10 C px 283 -6.263127 10 C s
51 -5.474526 2 C s 138 4.807793 5 C s
254 4.011835 9 C s 255 -3.971228 9 C px
80 -3.705020 3 C s 256 -3.528097 9 C py
Vector 125 Occ=0.000000D+00 E= 7.247394D-01
MO Center= 9.8D-01, 3.9D-02, -2.7D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.381963 3 C s 227 -4.571438 8 C py
283 -4.270488 10 C s 279 3.800753 10 C s
255 -3.770765 9 C px 6 -3.684634 1 Cl s
47 -3.375725 2 C s 80 -3.199991 3 C s
256 -3.053650 9 C py 254 -3.036306 9 C s
Vector 126 Occ=0.000000D+00 E= 7.297182D-01
MO Center= 2.0D+00, 1.2D+00, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.584020 2 C s 225 -16.414030 8 C s
192 -9.656962 7 C s 255 8.978627 9 C px
82 8.784805 3 C py 81 8.464157 3 C px
76 -7.926545 3 C s 283 7.407387 10 C s
140 -6.061155 5 C py 227 6.065383 8 C py
Vector 127 Occ=0.000000D+00 E= 7.481990D-01
MO Center= 8.6D-02, -6.2D-01, 5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.157218 2 C s 80 -18.408985 3 C s
284 -15.196446 10 C px 255 -14.459327 9 C px
227 -12.878962 8 C py 76 -12.709144 3 C s
168 12.488721 6 C px 254 10.737163 9 C s
197 10.159867 7 C px 140 10.043158 5 C py
Vector 128 Occ=0.000000D+00 E= 7.572020D-01
MO Center= 7.6D-01, 5.5D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.767458 3 C s 168 10.288480 6 C px
51 9.930763 2 C s 196 -9.156018 7 C s
279 8.628005 10 C s 81 8.190134 3 C px
225 -7.918641 8 C s 254 -7.831874 9 C s
250 -7.722735 9 C s 169 7.225678 6 C py
Vector 129 Occ=0.000000D+00 E= 7.676098D-01
MO Center= 1.2D+00, 7.3D-02, -8.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.812237 2 C s 80 -16.674779 3 C s
196 14.309456 7 C s 227 -14.101801 8 C py
138 -12.758025 5 C s 255 -12.140912 9 C px
225 -12.052523 8 C s 167 10.164456 6 C s
139 -9.371289 5 C px 197 8.593101 7 C px
Vector 130 Occ=0.000000D+00 E= 7.697791D-01
MO Center= 1.1D+00, 3.6D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.238265 8 C s 80 -12.935355 3 C s
51 9.312580 2 C s 284 -8.032105 10 C px
250 7.003463 9 C s 256 -6.854342 9 C py
283 -6.360182 10 C s 254 5.903722 9 C s
76 4.978032 3 C s 279 -3.612019 10 C s
Vector 131 Occ=0.000000D+00 E= 7.797677D-01
MO Center= 6.1D-01, 8.5D-02, -2.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.650552 3 C s 139 16.813981 5 C px
254 -15.736639 9 C s 51 13.981931 2 C s
196 -11.602849 7 C s 285 -11.590870 10 C py
138 11.014220 5 C s 163 9.640891 6 C s
167 -8.771516 6 C s 81 8.520317 3 C px
Vector 132 Occ=0.000000D+00 E= 7.863739D-01
MO Center= 2.0D+00, 2.9D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 28.664599 8 C s 221 -17.133246 8 C s
51 -16.859848 2 C s 196 -16.488333 7 C s
284 -13.979343 10 C px 283 -11.538227 10 C s
226 -10.677079 8 C px 254 10.268253 9 C s
250 10.116291 9 C s 138 8.294567 5 C s
Vector 133 Occ=0.000000D+00 E= 7.936207D-01
MO Center= 1.6D+00, 6.5D-02, -3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 32.298843 8 C s 283 -21.935280 10 C s
254 -20.901003 9 C s 138 15.361253 5 C s
221 -14.878368 8 C s 139 13.973903 5 C px
80 12.948551 3 C s 250 11.242571 9 C s
256 -10.496818 9 C py 196 -9.765320 7 C s
Vector 134 Occ=0.000000D+00 E= 8.018554D-01
MO Center= 1.1D+00, -3.7D-02, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 35.106489 7 C s 139 -18.740816 5 C px
51 -18.462773 2 C s 225 -16.966353 8 C s
138 -14.168450 5 C s 192 -12.474001 7 C s
167 10.520212 6 C s 163 9.561871 6 C s
168 -9.457923 6 C px 80 -8.803555 3 C s
Vector 135 Occ=0.000000D+00 E= 8.094003D-01
MO Center= -2.7D-01, -6.8D-02, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.360983 2 C s 80 -9.799423 3 C s
138 -9.517441 5 C s 196 8.605036 7 C s
167 -7.553458 6 C s 22 -7.303432 1 Cl s
54 -5.508831 2 C pz 168 -4.961384 6 C px
221 4.947992 8 C s 139 4.817353 5 C px
Vector 136 Occ=0.000000D+00 E= 8.117058D-01
MO Center= 1.3D+00, 8.8D-02, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.118789 2 C s 196 26.597115 7 C s
254 -15.498525 9 C s 138 -12.154506 5 C s
140 -9.008866 5 C py 226 8.885406 8 C px
82 8.796647 3 C py 285 8.706239 10 C py
167 -8.069241 6 C s 284 8.053960 10 C px
Vector 137 Occ=0.000000D+00 E= 8.211407D-01
MO Center= 1.3D+00, 5.9D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.537410 9 C s 225 -19.137612 8 C s
196 -16.773350 7 C s 168 15.181165 6 C px
139 -13.651730 5 C px 140 12.770751 5 C py
167 10.814405 6 C s 256 10.115605 9 C py
283 9.721173 10 C s 250 -9.478946 9 C s
Vector 138 Occ=0.000000D+00 E= 8.274816D-01
MO Center= 1.3D+00, 7.6D-01, -8.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.246715 9 C s 225 -6.912992 8 C s
80 -6.523657 3 C s 139 -6.403802 5 C px
163 -5.743454 6 C s 283 5.622692 10 C s
226 5.065014 8 C px 138 -5.015065 5 C s
250 -4.911102 9 C s 192 4.422371 7 C s
Vector 139 Occ=0.000000D+00 E= 8.308423D-01
MO Center= 1.2D+00, 1.2D+00, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.705939 8 C s 254 -18.784553 9 C s
168 -15.713390 6 C px 80 13.688175 3 C s
139 13.753226 5 C px 167 -13.409377 6 C s
140 -11.623140 5 C py 226 -9.765620 8 C px
283 -8.825609 10 C s 169 8.478535 6 C py
Vector 140 Occ=0.000000D+00 E= 8.396562D-01
MO Center= 6.6D-01, 1.7D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.764474 9 C s 80 -15.838679 3 C s
139 -11.544044 5 C px 196 -11.484343 7 C s
140 9.746813 5 C py 134 9.235513 5 C s
168 8.545497 6 C px 284 -8.332267 10 C px
51 7.875933 2 C s 138 -6.385996 5 C s
Vector 141 Occ=0.000000D+00 E= 8.519683D-01
MO Center= 4.5D-01, 1.6D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.390721 2 C s 76 13.699961 3 C s
134 -11.092659 5 C s 256 9.960418 9 C py
250 -8.373761 9 C s 279 8.291969 10 C s
225 -6.757495 8 C s 283 6.480527 10 C s
163 6.417484 6 C s 284 6.378110 10 C px
Vector 142 Occ=0.000000D+00 E= 8.540429D-01
MO Center= 1.1D+00, 3.5D-01, -5.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.701934 9 C s 196 -10.677504 7 C s
225 -10.083558 8 C s 168 8.073182 6 C px
283 6.912401 10 C s 139 -6.870642 5 C px
167 6.454778 6 C s 140 5.325115 5 C py
80 -5.262716 3 C s 221 4.627392 8 C s
Vector 143 Occ=0.000000D+00 E= 8.707860D-01
MO Center= 8.4D-01, 2.2D-01, -1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.556742 5 C s 80 -6.627235 3 C s
225 5.869757 8 C s 192 -5.466371 7 C s
221 -4.546900 8 C s 81 -3.505813 3 C px
281 -3.502313 10 C py 284 -3.502547 10 C px
139 -3.076043 5 C px 255 -3.084211 9 C px
Vector 144 Occ=0.000000D+00 E= 8.770001D-01
MO Center= 6.6D-01, 2.9D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.910363 7 C s 163 -7.767476 6 C s
51 -7.450595 2 C s 254 -6.851512 9 C s
76 5.352646 3 C s 225 -5.121373 8 C s
279 4.755894 10 C s 284 4.490487 10 C px
80 4.116404 3 C s 82 -3.864371 3 C py
Vector 145 Occ=0.000000D+00 E= 8.862773D-01
MO Center= 5.3D-01, 5.4D-01, 1.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.755927 3 C s 279 8.122850 10 C s
138 8.052718 5 C s 196 -7.142972 7 C s
163 -6.264363 6 C s 168 5.785554 6 C px
254 -5.489784 9 C s 197 5.330316 7 C px
109 -4.245656 4 O s 225 -4.238476 8 C s
Vector 146 Occ=0.000000D+00 E= 9.106075D-01
MO Center= 6.9D-01, 2.8D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.941195 7 C s 254 -4.323759 9 C s
279 -4.155776 10 C s 163 -3.821258 6 C s
139 3.633843 5 C px 250 3.361555 9 C s
221 -3.158728 8 C s 80 3.069205 3 C s
6 -3.012511 1 Cl s 168 -2.946536 6 C px
Vector 147 Occ=0.000000D+00 E= 9.232794D-01
MO Center= 1.4D+00, 3.2D-01, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 15.938762 6 C s 192 -15.195006 7 C s
279 14.590292 10 C s 250 -13.962728 9 C s
134 -13.059409 5 C s 221 12.247786 8 C s
227 8.497118 8 C py 254 8.039742 9 C s
255 6.777559 9 C px 225 -6.273440 8 C s
Vector 148 Occ=0.000000D+00 E= 9.373911D-01
MO Center= 2.2D-01, 4.2D-02, -8.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.238493 6 C s 192 -13.215556 7 C s
80 -8.458696 3 C s 139 -6.860109 5 C px
51 6.045631 2 C s 221 5.753159 8 C s
227 -5.560362 8 C py 255 -5.577401 9 C px
285 5.394979 10 C py 134 -5.288393 5 C s
Vector 149 Occ=0.000000D+00 E= 9.596776D-01
MO Center= 1.2D+00, 1.7D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.103160 3 C s 196 -11.293746 7 C s
139 10.244472 5 C px 47 -8.852255 2 C s
284 7.524682 10 C px 255 7.188364 9 C px
192 6.959200 7 C s 138 6.867043 5 C s
227 6.746223 8 C py 225 -6.424045 8 C s
Vector 150 Occ=0.000000D+00 E= 9.640079D-01
MO Center= 1.6D-01, -3.9D-02, 5.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.815916 2 C s 283 -7.127468 10 C s
225 6.647658 8 C s 227 -6.605099 8 C py
284 -6.234047 10 C px 80 -5.671767 3 C s
255 -5.684632 9 C px 163 -5.198836 6 C s
77 4.903318 3 C px 197 4.378995 7 C px
Vector 151 Occ=0.000000D+00 E= 9.714130D-01
MO Center= 1.1D+00, 7.0D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 14.233417 6 C px 227 -12.550174 8 C py
197 12.095346 7 C px 47 -11.666682 2 C s
51 11.230601 2 C s 167 8.931073 6 C s
225 -7.968008 8 C s 165 -7.628780 6 C py
254 -7.413331 9 C s 169 6.863055 6 C py
Vector 152 Occ=0.000000D+00 E= 9.902091D-01
MO Center= 6.4D-01, -2.2D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.395012 10 C s 168 -6.089677 6 C px
225 -5.871126 8 C s 51 -5.682203 2 C s
196 5.438650 7 C s 227 4.941775 8 C py
256 4.428198 9 C py 82 -4.386629 3 C py
197 -4.212403 7 C px 284 3.862195 10 C px
Vector 153 Occ=0.000000D+00 E= 1.010739D+00
MO Center= 5.7D-01, 7.6D-02, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.969467 8 C s 134 4.482186 5 C s
279 -4.323540 10 C s 80 -3.487412 3 C s
284 -2.944929 10 C px 283 -2.718115 10 C s
221 -2.418862 8 C s 139 -2.389866 5 C px
81 -2.266450 3 C px 136 -2.133948 5 C py
Vector 154 Occ=0.000000D+00 E= 1.018785D+00
MO Center= 4.9D-01, 1.9D-01, 3.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.010689 5 C py 163 -10.504310 6 C s
284 9.081115 10 C px 280 -8.447489 10 C px
167 -8.306831 6 C s 168 -8.280367 6 C px
227 7.595418 8 C py 47 -7.339904 2 C s
255 7.301094 9 C px 80 6.645469 3 C s
Vector 155 Occ=0.000000D+00 E= 1.034574D+00
MO Center= 6.3D-01, 3.3D-01, -7.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.635633 2 C s 192 -8.910950 7 C s
279 6.597033 10 C s 51 -6.207504 2 C s
250 -5.670852 9 C s 167 5.367966 6 C s
76 -4.979179 3 C s 284 -4.956172 10 C px
221 4.781611 8 C s 225 4.603983 8 C s
Vector 156 Occ=0.000000D+00 E= 1.073634D+00
MO Center= 5.0D-01, 1.4D-02, 1.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.794572 5 C s 76 -8.865967 3 C s
51 -5.501770 2 C s 225 4.641422 8 C s
196 -4.117478 7 C s 77 -4.016287 3 C px
284 -3.814523 10 C px 254 3.522212 9 C s
163 -3.077021 6 C s 165 2.850791 6 C py
Vector 157 Occ=0.000000D+00 E= 1.087756D+00
MO Center= 2.3D-01, 1.7D-01, 1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.748340 5 C s 136 -8.308247 5 C py
78 7.550669 3 C py 254 6.955062 9 C s
109 -6.036602 4 O s 139 -5.691930 5 C px
168 -5.213316 6 C px 163 4.862978 6 C s
279 -4.660876 10 C s 80 -4.368928 3 C s
Vector 158 Occ=0.000000D+00 E= 1.135032D+00
MO Center= 9.7D-01, 8.0D-02, 7.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.357099 7 C s 221 -17.947014 8 C s
134 16.766605 5 C s 250 16.689718 9 C s
163 -15.484746 6 C s 279 -12.678287 10 C s
252 8.890184 9 C py 222 8.377368 8 C px
47 -8.232182 2 C s 80 -6.597536 3 C s
Vector 159 Occ=0.000000D+00 E= 1.151274D+00
MO Center= 5.9D-01, 5.7D-02, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.831809 9 C s 279 -13.762388 10 C s
221 -10.317576 8 C s 135 10.058720 5 C px
192 7.243099 7 C s 77 6.932513 3 C px
168 -6.543903 6 C px 283 6.093514 10 C s
76 5.768518 3 C s 227 5.649158 8 C py
Vector 160 Occ=0.000000D+00 E= 1.153257D+00
MO Center= 7.2D-01, 1.2D-01, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.382325 10 C s 250 -10.439791 9 C s
221 7.027958 8 C s 136 5.676963 5 C py
281 4.942882 10 C py 78 -4.345956 3 C py
252 -4.287933 9 C py 134 -4.138361 5 C s
6 -3.757332 1 Cl s 163 -3.308584 6 C s
Vector 161 Occ=0.000000D+00 E= 1.167480D+00
MO Center= 4.6D-01, 1.5D-01, -3.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.665667 10 C s 254 11.474867 9 C s
250 -11.315569 9 C s 221 10.413083 8 C s
80 -9.907218 3 C s 136 9.008494 5 C py
139 -8.553911 5 C px 281 7.947525 10 C py
192 -7.092708 7 C s 138 -6.405187 5 C s
Vector 162 Occ=0.000000D+00 E= 1.181603D+00
MO Center= 1.7D-01, 1.4D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.885622 3 C s 135 8.129886 5 C px
163 -8.147903 6 C s 136 6.361053 5 C py
80 -5.669933 3 C s 134 -5.476214 5 C s
196 4.676936 7 C s 225 4.571409 8 C s
279 4.038254 10 C s 77 3.844547 3 C px
Vector 163 Occ=0.000000D+00 E= 1.196296D+00
MO Center= 2.4D-01, 2.2D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.361263 9 C s 279 10.777440 10 C s
139 -9.782726 5 C px 80 -8.669641 3 C s
135 -8.361124 5 C px 76 -7.573564 3 C s
138 -6.964167 5 C s 164 6.768340 6 C px
283 6.573637 10 C s 51 -6.221623 2 C s
Vector 164 Occ=0.000000D+00 E= 1.198342D+00
MO Center= 1.0D+00, 1.6D-01, -6.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.899455 5 C s 279 -9.511021 10 C s
196 -6.519630 7 C s 136 -6.063770 5 C py
192 5.921687 7 C s 221 -5.318676 8 C s
138 5.254962 5 C s 168 5.039222 6 C px
164 -4.693919 6 C px 281 -4.629685 10 C py
Vector 165 Occ=0.000000D+00 E= 1.222940D+00
MO Center= -4.5D-02, 4.4D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.408866 3 C s 250 -5.188062 9 C s
225 -4.679485 8 C s 76 -3.807641 3 C s
284 3.523770 10 C px 109 3.477926 4 O s
196 -3.473521 7 C s 136 -2.620554 5 C py
82 -2.523875 3 C py 139 2.480714 5 C px
Vector 166 Occ=0.000000D+00 E= 1.238337D+00
MO Center= 1.4D+00, 8.0D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.021089 10 C s 163 -3.526843 6 C s
80 2.769886 3 C s 47 2.031538 2 C s
250 -1.991168 9 C s 82 -1.939375 3 C py
136 1.879789 5 C py 81 -1.734462 3 C px
138 1.736225 5 C s 281 1.717450 10 C py
Vector 167 Occ=0.000000D+00 E= 1.241519D+00
MO Center= 4.0D-01, 4.8D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 14.094498 5 C s 163 -14.042627 6 C s
192 13.957341 7 C s 279 -11.422612 10 C s
250 10.864224 9 C s 135 9.607342 5 C px
221 -8.583250 8 C s 281 -7.756032 10 C py
164 -6.232439 6 C px 252 6.152440 9 C py
Vector 168 Occ=0.000000D+00 E= 1.251126D+00
MO Center= 2.4D-01, 2.5D-01, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.265833 6 C s 167 10.166930 6 C s
134 -9.569916 5 C s 139 -8.261285 5 C px
168 7.968637 6 C px 221 7.418845 8 C s
51 -7.344524 2 C s 80 -6.985358 3 C s
47 -6.900503 2 C s 254 6.728036 9 C s
Vector 169 Occ=0.000000D+00 E= 1.262604D+00
MO Center= -6.6D-01, 4.4D-01, 5.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.934405 5 C px 134 -5.051120 5 C s
80 4.944621 3 C s 284 4.404379 10 C px
279 4.224072 10 C s 250 -4.181553 9 C s
225 -4.091461 8 C s 285 -3.696877 10 C py
105 -3.513748 4 O s 167 -3.503250 6 C s
Vector 170 Occ=0.000000D+00 E= 1.272562D+00
MO Center= 8.5D-01, 2.8D-01, 7.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.942480 10 C s 135 -11.107329 5 C px
76 -9.968642 3 C s 51 -8.849828 2 C s
221 8.528259 8 C s 139 -6.798075 5 C px
134 -6.702020 5 C s 281 6.388237 10 C py
254 6.140472 9 C s 250 -5.699400 9 C s
Vector 171 Occ=0.000000D+00 E= 1.288402D+00
MO Center= -2.1D-01, 2.1D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.870025 10 C s 134 -14.180605 5 C s
250 -11.788449 9 C s 221 8.754365 8 C s
192 -8.328597 7 C s 163 8.252896 6 C s
281 7.352573 10 C py 196 6.843355 7 C s
135 -6.536044 5 C px 47 -5.458796 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297168D+00
MO Center= -9.9D-01, 3.1D-01, 4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.706073 2 C s 134 -6.959886 5 C s
105 -5.752155 4 O s 78 4.549887 3 C py
80 4.220841 3 C s 51 -4.067178 2 C s
254 -3.821522 9 C s 279 3.689177 10 C s
163 3.501355 6 C s 192 -3.343192 7 C s
Vector 173 Occ=0.000000D+00 E= 1.313264D+00
MO Center= -8.6D-02, 7.4D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.668151 2 C s 167 -9.589627 6 C s
250 -8.163186 9 C s 284 8.047367 10 C px
81 7.500114 3 C px 76 7.263349 3 C s
196 7.278670 7 C s 138 -6.098633 5 C s
139 5.444169 5 C px 225 -5.367208 8 C s
Vector 174 Occ=0.000000D+00 E= 1.318300D+00
MO Center= 6.1D-01, 2.8D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.798382 2 C s 279 -10.641455 10 C s
47 10.061710 2 C s 76 -9.979511 3 C s
250 8.796136 9 C s 225 -7.855018 8 C s
168 6.970784 6 C px 136 -6.140732 5 C py
134 5.323369 5 C s 197 5.230662 7 C px
Vector 175 Occ=0.000000D+00 E= 1.334892D+00
MO Center= 1.2D+00, 7.9D-02, -7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.947469 10 C s 80 -4.455607 3 C s
192 -4.253235 7 C s 284 -3.899872 10 C px
283 -3.733714 10 C s 196 -3.661915 7 C s
140 3.286378 5 C py 254 3.196839 9 C s
168 3.091353 6 C px 163 -2.928202 6 C s
Vector 176 Occ=0.000000D+00 E= 1.346916D+00
MO Center= 8.4D-01, 1.1D+00, -2.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.684675 7 C s 279 -9.772618 10 C s
76 8.574463 3 C s 164 -7.769968 6 C px
135 7.306558 5 C px 225 -7.102103 8 C s
134 -6.746184 5 C s 196 -6.681085 7 C s
80 6.388869 3 C s 77 4.945529 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358617D+00
MO Center= 6.9D-01, 5.5D-01, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.321502 5 C s 250 -7.430985 9 C s
80 -6.266329 3 C s 254 5.732949 9 C s
227 5.014140 8 C py 197 -4.742675 7 C px
167 -4.647946 6 C s 163 4.481657 6 C s
225 4.289693 8 C s 139 -4.219924 5 C px
Vector 178 Occ=0.000000D+00 E= 1.366497D+00
MO Center= 9.1D-01, 4.0D-01, -4.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.712202 7 C s 227 9.294204 8 C py
167 -8.789539 6 C s 255 7.355103 9 C px
168 -7.286446 6 C px 223 -6.977121 8 C py
279 -6.987891 10 C s 197 -6.214339 7 C px
251 -6.203716 9 C px 283 5.249995 10 C s
Vector 179 Occ=0.000000D+00 E= 1.384847D+00
MO Center= 2.2D-01, 5.7D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.504795 3 C s 51 -14.405419 2 C s
225 12.056123 8 C s 134 -11.300719 5 C s
135 10.719594 5 C px 168 -9.536492 6 C px
163 -9.306418 6 C s 77 8.336961 3 C px
221 5.858604 8 C s 165 5.628025 6 C py
Vector 180 Occ=0.000000D+00 E= 1.394728D+00
MO Center= -3.8D-01, 2.7D-02, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.573315 2 C s 250 -5.230864 9 C s
280 4.657848 10 C px 82 4.527370 3 C py
192 -4.416907 7 C s 221 4.388914 8 C s
196 3.890260 7 C s 163 3.624869 6 C s
78 3.586551 3 C py 251 3.582489 9 C px
Vector 181 Occ=0.000000D+00 E= 1.402199D+00
MO Center= -2.9D-01, 6.5D-01, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.212945 3 C s 254 6.044479 9 C s
136 -5.938994 5 C py 47 5.769812 2 C s
196 -5.743304 7 C s 167 5.651082 6 C s
81 -5.199378 3 C px 163 5.191657 6 C s
78 4.454899 3 C py 51 -4.224742 2 C s
Vector 182 Occ=0.000000D+00 E= 1.420171D+00
MO Center= 3.2D-01, 5.9D-02, 3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.330555 7 C s 47 -5.640403 2 C s
134 4.981053 5 C s 225 -4.394764 8 C s
138 -3.338597 5 C s 283 3.285108 10 C s
251 -3.076000 9 C px 77 -2.989516 3 C px
255 2.646393 9 C px 227 2.523194 8 C py
Vector 183 Occ=0.000000D+00 E= 1.440396D+00
MO Center= 9.7D-01, 1.5D-02, 7.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.220809 9 C s 280 -6.636803 10 C px
251 -5.429233 9 C px 225 -4.772586 8 C s
196 4.562242 7 C s 279 -4.255434 10 C s
136 4.014795 5 C py 138 -3.390571 5 C s
51 2.692292 2 C s 283 2.483497 10 C s
Vector 184 Occ=0.000000D+00 E= 1.455872D+00
MO Center= 6.5D-01, 3.5D-01, 5.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.589736 5 C s 279 -8.949199 10 C s
163 -8.773807 6 C s 105 -8.119305 4 O s
76 7.105818 3 C s 80 -6.088418 3 C s
254 5.527419 9 C s 221 4.908623 8 C s
280 -3.981057 10 C px 168 -3.932798 6 C px
Vector 185 Occ=0.000000D+00 E= 1.463517D+00
MO Center= 2.9D-01, 4.2D-02, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.273347 9 C s 279 -9.316255 10 C s
225 -7.561294 8 C s 280 -7.255310 10 C px
283 7.228551 10 C s 284 6.311502 10 C px
80 6.248723 3 C s 255 5.868440 9 C px
251 -5.768120 9 C px 196 5.530800 7 C s
Vector 186 Occ=0.000000D+00 E= 1.471099D+00
MO Center= 9.2D-01, 1.4D-01, 4.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.612947 10 C s 134 -10.848177 5 C s
254 -9.896633 9 C s 80 8.644184 3 C s
163 -7.785850 6 C s 139 7.355090 5 C px
225 5.990144 8 C s 192 5.666322 7 C s
138 4.914112 5 C s 81 4.472954 3 C px
Vector 187 Occ=0.000000D+00 E= 1.484617D+00
MO Center= 1.0D+00, 1.9D-01, 6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.684238 10 C s 134 -5.879444 5 C s
225 5.891415 8 C s 250 -5.129562 9 C s
283 -4.876865 10 C s 47 -4.525787 2 C s
51 4.434262 2 C s 256 -4.143299 9 C py
76 -3.982940 3 C s 136 3.759345 5 C py
Vector 188 Occ=0.000000D+00 E= 1.498120D+00
MO Center= 1.1D+00, -9.8D-02, -8.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.389232 8 C s 196 8.147357 7 C s
284 6.380849 10 C px 76 6.028721 3 C s
254 -5.623283 9 C s 105 5.366623 4 O s
77 4.622217 3 C px 51 4.098721 2 C s
135 3.720456 5 C px 283 3.358891 10 C s
Vector 189 Occ=0.000000D+00 E= 1.507056D+00
MO Center= 1.1D+00, -2.1D-01, -6.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.496204 10 C s 250 -9.689700 9 C s
80 -8.876481 3 C s 76 7.137970 3 C s
192 6.677319 7 C s 138 -5.445007 5 C s
134 -5.344012 5 C s 275 -4.674237 10 C s
285 4.626543 10 C py 254 4.518699 9 C s
Vector 190 Occ=0.000000D+00 E= 1.510629D+00
MO Center= 1.3D+00, 7.0D-01, -2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.776665 9 C s 192 -7.387664 7 C s
221 -5.757631 8 C s 223 5.275401 8 C py
279 5.016669 10 C s 134 4.050315 5 C s
252 4.041389 9 C py 80 -3.191624 3 C s
227 -3.131191 8 C py 283 -3.062045 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516867D+00
MO Center= 1.1D+00, 2.5D-01, -4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.377350 5 C s 250 -12.832872 9 C s
254 8.278625 9 C s 80 -8.226638 3 C s
139 -7.452942 5 C px 280 6.978771 10 C px
76 -5.644105 3 C s 279 5.608632 10 C s
251 5.355205 9 C px 285 4.429961 10 C py
Vector 192 Occ=0.000000D+00 E= 1.523637D+00
MO Center= 1.3D+00, 4.0D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.456018 9 C s 221 -12.280108 8 C s
163 9.609130 6 C s 252 8.528113 9 C py
136 -7.735654 5 C py 223 7.452913 8 C py
227 -6.658350 8 C py 255 -6.590551 9 C px
279 -6.250894 10 C s 283 -6.163106 10 C s
Vector 193 Occ=0.000000D+00 E= 1.546581D+00
MO Center= 2.0D+00, 1.2D+00, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.562932 5 C px 225 7.019957 8 C s
250 6.549820 9 C s 167 -6.381453 6 C s
134 -5.855818 5 C s 51 5.091226 2 C s
80 4.760514 3 C s 227 4.736838 8 C py
223 -4.003713 8 C py 197 -3.898427 7 C px
Vector 194 Occ=0.000000D+00 E= 1.548919D+00
MO Center= 1.9D+00, 6.9D-01, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.692725 5 C s 192 -8.065791 7 C s
163 -6.554664 6 C s 255 6.351642 9 C px
80 6.143417 3 C s 225 -5.633866 8 C s
221 5.018983 8 C s 283 4.799661 10 C s
51 -4.317333 2 C s 222 -4.007947 8 C px
Vector 195 Occ=0.000000D+00 E= 1.560370D+00
MO Center= 4.1D-01, 6.5D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.450672 5 C py 163 -6.905806 6 C s
51 6.530448 2 C s 164 6.383472 6 C px
196 6.364352 7 C s 165 6.306908 6 C py
167 -6.021190 6 C s 135 5.899067 5 C px
134 5.505315 5 C s 284 5.423155 10 C px
Vector 196 Occ=0.000000D+00 E= 1.573941D+00
MO Center= 1.3D+00, 3.9D-01, -7.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.407399 5 C py 279 6.704041 10 C s
221 6.499885 8 C s 192 -6.283493 7 C s
250 -5.612198 9 C s 252 -4.365951 9 C py
164 4.261382 6 C px 223 -3.724473 8 C py
255 3.470792 9 C px 227 3.394491 8 C py
Vector 197 Occ=0.000000D+00 E= 1.579981D+00
MO Center= 1.1D+00, 8.0D-03, -6.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.248399 8 C s 80 -9.222253 3 C s
138 -6.913811 5 C s 254 6.877059 9 C s
196 6.830982 7 C s 169 -6.310793 6 C py
192 -5.188724 7 C s 197 -4.948922 7 C px
285 4.727788 10 C py 139 -4.561323 5 C px
Vector 198 Occ=0.000000D+00 E= 1.599156D+00
MO Center= 9.9D-02, -1.8D-01, 4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.649419 2 C s 283 -7.285123 10 C s
254 -7.080524 9 C s 225 6.840371 8 C s
221 -5.845843 8 C s 196 5.757415 7 C s
136 -5.495617 5 C py 250 -5.214439 9 C s
280 5.115429 10 C px 227 -5.033675 8 C py
Vector 199 Occ=0.000000D+00 E= 1.625336D+00
MO Center= 9.3D-02, 4.0D-01, 4.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.629699 5 C py 279 10.675419 10 C s
163 -7.491624 6 C s 281 7.485120 10 C py
192 6.299525 7 C s 76 6.082384 3 C s
168 -5.971597 6 C px 196 5.733381 7 C s
165 5.089495 6 C py 78 -4.753915 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635484D+00
MO Center= 1.2D+00, 5.3D-01, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 17.288326 7 C s 134 13.036830 5 C s
279 -11.291770 10 C s 163 -11.020558 6 C s
221 -10.670595 8 C s 250 10.309460 9 C s
47 -7.105436 2 C s 254 -4.968907 9 C s
222 4.671583 8 C px 281 -4.606357 10 C py
Vector 201 Occ=0.000000D+00 E= 1.655613D+00
MO Center= 8.7D-02, 2.7D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.554329 2 C s 225 9.330039 8 C s
163 -7.356583 6 C s 168 -6.398158 6 C px
134 5.487767 5 C s 51 -4.953907 2 C s
165 4.971533 6 C py 136 4.819879 5 C py
135 4.166582 5 C px 43 -4.008698 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675586D+00
MO Center= -1.8D-01, -1.6D-01, 7.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.700235 2 C s 80 -16.798154 3 C s
134 16.565523 5 C s 279 -16.127827 10 C s
254 11.934937 9 C s 76 -10.889209 3 C s
47 8.571224 2 C s 163 -8.284441 6 C s
138 -7.829604 5 C s 284 -7.679710 10 C px
Vector 203 Occ=0.000000D+00 E= 1.687865D+00
MO Center= 1.1D+00, 3.5D-01, -1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.408821 8 C s 196 -13.340426 7 C s
221 -10.529496 8 C s 283 -6.636549 10 C s
192 6.413358 7 C s 138 6.091762 5 C s
226 -6.066694 8 C px 47 5.984604 2 C s
134 -5.972939 5 C s 250 5.544419 9 C s
Vector 204 Occ=0.000000D+00 E= 1.695684D+00
MO Center= 2.2D+00, 4.5D-01, -2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 23.766549 8 C s 221 -17.400989 8 C s
196 -15.830065 7 C s 192 15.084373 7 C s
250 14.385156 9 C s 138 12.477530 5 C s
283 -11.591193 10 C s 279 -9.982643 10 C s
51 -8.559090 2 C s 226 -7.799915 8 C px
Vector 205 Occ=0.000000D+00 E= 1.705358D+00
MO Center= 1.2D+00, 9.6D-01, -4.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.934776 9 C s 163 -18.522375 6 C s
51 -16.958942 2 C s 196 -15.018252 7 C s
139 -13.427576 5 C px 192 13.250084 7 C s
140 11.234610 5 C py 167 8.955146 6 C s
225 -8.877732 8 C s 283 8.920247 10 C s
Vector 206 Occ=0.000000D+00 E= 1.708822D+00
MO Center= 6.8D-01, -6.1D-01, 5.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.426603 10 C s 196 -16.469254 7 C s
51 16.193084 2 C s 250 -13.168083 9 C s
134 -11.254543 5 C s 163 10.965530 6 C s
221 7.250217 8 C s 140 6.313639 5 C py
168 6.088585 6 C px 254 6.072874 9 C s
Vector 207 Occ=0.000000D+00 E= 1.745672D+00
MO Center= -2.6D-02, 9.8D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.204255 7 C s 134 -7.630312 5 C s
76 7.358478 3 C s 138 -7.174549 5 C s
47 -6.394755 2 C s 163 6.369833 6 C s
139 -4.489940 5 C px 80 -4.444521 3 C s
225 -4.447555 8 C s 72 -4.230458 3 C s
Vector 208 Occ=0.000000D+00 E= 1.778683D+00
MO Center= 7.9D-01, 5.4D-01, 4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.178011 3 C s 76 4.111805 3 C s
47 3.611914 2 C s 135 3.311060 5 C px
225 3.308118 8 C s 134 -3.268628 5 C s
254 -3.000628 9 C s 138 2.979090 5 C s
139 2.272310 5 C px 152 2.240120 5 C dyz
Vector 209 Occ=0.000000D+00 E= 1.813188D+00
MO Center= -8.3D-01, 2.9D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.291849 2 C s 51 -10.031494 2 C s
168 -7.222554 6 C px 135 6.083263 5 C px
77 5.803431 3 C px 80 5.728058 3 C s
134 -4.913003 5 C s 225 4.676198 8 C s
255 4.669585 9 C px 140 -4.621606 5 C py
Vector 210 Occ=0.000000D+00 E= 1.854672D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.222664 6 C px 227 -8.479179 8 C py
167 7.860558 6 C s 197 7.368017 7 C px
134 -6.348222 5 C s 255 -5.981026 9 C px
51 5.622812 2 C s 165 -5.324575 6 C py
140 5.149704 5 C py 136 -5.103905 5 C py
Vector 211 Occ=0.000000D+00 E= 1.872129D+00
MO Center= 1.4D+00, 3.4D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.540359 5 C s 250 7.436753 9 C s
279 -7.033593 10 C s 163 -6.453040 6 C s
281 -4.976631 10 C py 76 -4.268974 3 C s
330 3.480205 14 H s 6 3.458755 1 Cl s
221 -3.177756 8 C s 235 -2.837598 8 C dxx
Vector 212 Occ=0.000000D+00 E= 1.895793D+00
MO Center= 1.3D-01, -3.4D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.568178 1 Cl s 227 6.032032 8 C py
283 4.804093 10 C s 255 4.679889 9 C px
197 -4.588917 7 C px 47 -3.862833 2 C s
284 3.682008 10 C px 168 -3.608934 6 C px
167 -3.349494 6 C s 169 -3.284042 6 C py
Vector 213 Occ=0.000000D+00 E= 1.917876D+00
MO Center= -7.7D-01, -8.8D-02, -4.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.892765 1 Cl s 225 -4.645515 8 C s
47 -3.566724 2 C s 22 -3.470215 1 Cl s
37 -3.199280 1 Cl dzz 32 -3.055563 1 Cl dxx
35 -3.047609 1 Cl dyy 139 -3.004768 5 C px
135 -2.783449 5 C px 76 -2.460250 3 C s
Vector 214 Occ=0.000000D+00 E= 1.948555D+00
MO Center= 4.7D-01, 6.8D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.286868 6 C s 227 -4.027450 8 C py
197 3.884560 7 C px 283 -3.298775 10 C s
284 -3.307969 10 C px 340 3.234860 15 H s
255 -3.171079 9 C px 169 3.122958 6 C py
51 -3.030705 2 C s 320 -2.963157 13 H s
Vector 215 Occ=0.000000D+00 E= 1.970816D+00
MO Center= -5.7D-01, -9.5D-03, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.483101 10 C s 6 7.312141 1 Cl s
250 -4.709841 9 C s 136 4.412686 5 C py
281 3.139470 10 C py 135 -2.822765 5 C px
47 -2.624453 2 C s 254 2.367680 9 C s
35 -2.259079 1 Cl dyy 22 -2.180485 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054217D+00
MO Center= -9.3D-01, 7.0D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.939770 2 C s 6 -6.196875 1 Cl s
43 -4.587307 2 C s 90 3.855827 3 C dxx
105 -3.641849 4 O s 72 2.854003 3 C s
64 -2.777245 2 C dyy 148 -2.688563 5 C dxx
22 2.651191 1 Cl s 66 -2.658205 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.129058D+00
MO Center= 2.2D+00, -2.6D-01, -4.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.984658 8 C s 135 4.358584 5 C px
223 -4.139925 8 C py 251 -4.102223 9 C px
280 -3.523961 10 C px 279 -3.505832 10 C s
294 3.510560 10 C dxy 136 3.107694 5 C py
47 3.021434 2 C s 252 -2.937585 9 C py
Vector 218 Occ=0.000000D+00 E= 2.154813D+00
MO Center= 2.1D+00, 1.1D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.712036 9 C s 279 -4.393158 10 C s
265 3.975486 9 C dxy 236 3.781809 8 C dxy
223 3.396607 8 C py 51 3.250488 2 C s
294 3.217107 10 C dxy 254 2.561155 9 C s
136 -2.499021 5 C py 196 -2.426485 7 C s
Vector 219 Occ=0.000000D+00 E= 2.189545D+00
MO Center= 7.5D-01, 1.2D+00, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.916104 7 C s 207 -3.361149 7 C dxy
134 -3.203847 5 C s 51 2.980388 2 C s
225 -2.940971 8 C s 135 2.886899 5 C px
164 -2.631816 6 C px 238 -2.642186 8 C dyy
178 -2.358066 6 C dxy 206 2.223571 7 C dxx
Vector 220 Occ=0.000000D+00 E= 2.204793D+00
MO Center= 6.6D-01, 8.4D-01, -3.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.122424 8 C dyy 265 -4.710122 9 C dxy
279 4.158689 10 C s 136 3.782492 5 C py
294 -3.763999 10 C dxy 207 3.696367 7 C dxy
178 3.571205 6 C dxy 264 -3.141476 9 C dxx
130 -3.041622 5 C s 206 -3.054957 7 C dxx
Vector 221 Occ=0.000000D+00 E= 2.242883D+00
MO Center= 3.6D-01, 7.3D-01, 5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.624413 3 C s 275 -5.588581 10 C s
134 -4.918208 5 C s 151 4.924693 5 C dyy
177 -4.649511 6 C dxx 130 4.258605 5 C s
149 -4.039397 5 C dxy 296 -3.773770 10 C dyy
196 -3.523893 7 C s 188 3.481196 7 C s
Vector 222 Occ=0.000000D+00 E= 2.292257D+00
MO Center= -1.6D-01, 4.3D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.520410 16 H s 149 4.416281 5 C dxy
91 4.109441 3 C dxy 246 4.061028 9 C s
293 -3.916722 10 C dxx 296 -3.737638 10 C dyy
76 3.570757 3 C s 267 3.438715 9 C dyy
275 -3.416430 10 C s 148 3.382039 5 C dxx
Vector 223 Occ=0.000000D+00 E= 2.399938D+00
MO Center= 1.9D-01, -8.6D-02, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.613650 10 C dxy 350 -6.631284 16 H s
148 -4.869816 5 C dxx 178 -4.875884 6 C dxy
296 4.838788 10 C dyy 254 -4.638578 9 C s
284 4.432784 10 C px 265 4.223057 9 C dxy
225 -4.017689 8 C s 151 3.978968 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423939D+00
MO Center= -1.9D+00, -1.4D+00, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.711425 2 C s 250 -2.548928 9 C s
148 -2.065416 5 C dxx 320 -1.996742 13 H s
196 -1.930935 7 C s 178 -1.880429 6 C dxy
77 1.749964 3 C px 235 -1.736703 8 C dxx
330 1.692258 14 H s 82 1.624712 3 C py
Vector 225 Occ=0.000000D+00 E= 2.455893D+00
MO Center= -2.0D+00, -1.5D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.651520 7 C s 294 2.484638 10 C dxy
47 2.413029 2 C s 225 -2.300957 8 C s
140 -2.262818 5 C py 284 2.085747 10 C px
255 2.062339 9 C px 178 -1.869224 6 C dxy
283 1.801844 10 C s 352 1.684926 16 H s
Vector 226 Occ=0.000000D+00 E= 2.475536D+00
MO Center= 1.4D+00, 3.1D-01, -2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.656500 15 H s 265 9.917562 9 C dxy
350 -8.223702 16 H s 267 -7.998728 9 C dyy
294 7.943547 10 C dxy 250 7.239537 9 C s
330 -6.708980 14 H s 235 6.630918 8 C dxx
296 6.447549 10 C dyy 246 -6.342625 9 C s
Vector 227 Occ=0.000000D+00 E= 2.516134D+00
MO Center= -2.2D+00, -1.6D+00, -2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.516444 3 C s 51 5.353003 2 C s
134 3.864193 5 C s 225 -3.202425 8 C s
81 2.436423 3 C px 168 2.181311 6 C px
47 2.155634 2 C s 82 2.053506 3 C py
196 -1.726290 7 C s 135 -1.487680 5 C px
Vector 228 Occ=0.000000D+00 E= 2.553361D+00
MO Center= -2.2D+00, -1.6D+00, -7.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.740271 3 C s 284 6.461806 10 C px
254 -4.544115 9 C s 283 4.473765 10 C s
168 -4.410992 6 C px 225 -4.216819 8 C s
255 4.091876 9 C px 196 3.951570 7 C s
279 3.899489 10 C s 227 3.664193 8 C py
Vector 229 Occ=0.000000D+00 E= 2.563928D+00
MO Center= -2.1D+00, -1.6D+00, -3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.928096 2 C s 50 -1.731882 2 C pz
151 1.503669 5 C dyy 265 1.341320 9 C dxy
250 -1.289365 9 C s 16 -1.258241 1 Cl px
105 1.262579 4 O s 294 1.233038 10 C dxy
130 1.174744 5 C s 78 1.166266 3 C py
Vector 230 Occ=0.000000D+00 E= 2.632929D+00
MO Center= -1.5D+00, -3.3D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.467154 2 C s 149 -3.866883 5 C dxy
250 -3.520750 9 C s 81 3.171835 3 C px
91 -3.146161 3 C dxy 82 2.998032 3 C py
196 -2.856639 7 C s 279 2.820021 10 C s
296 -2.682811 10 C dyy 350 2.487641 16 H s
Vector 231 Occ=0.000000D+00 E= 2.646548D+00
MO Center= -2.1D+00, -1.4D+00, 1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.827293 3 C s 51 -4.453228 2 C s
284 3.964496 10 C px 254 -3.793492 9 C s
105 3.677734 4 O s 255 3.598317 9 C px
285 -3.114547 10 C py 283 2.793929 10 C s
227 2.759854 8 C py 78 -2.501457 3 C py
Vector 232 Occ=0.000000D+00 E= 2.673200D+00
MO Center= -1.5D+00, -5.0D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.100539 10 C s 196 4.102367 7 C s
149 -3.753411 5 C dxy 91 -3.377293 3 C dxy
138 -3.310839 5 C s 250 -3.287520 9 C s
296 -3.291385 10 C dyy 350 3.263320 16 H s
275 -3.200326 10 C s 136 3.164031 5 C py
Vector 233 Occ=0.000000D+00 E= 2.731310D+00
MO Center= -1.6D+00, 8.6D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.682125 4 O s 78 -5.712093 3 C py
107 -4.470703 4 O py 134 -4.485774 5 C s
47 -4.397313 2 C s 51 -3.926215 2 C s
109 3.678089 4 O s 91 3.643724 3 C dxy
77 3.439171 3 C px 72 -3.170942 3 C s
Vector 234 Occ=0.000000D+00 E= 2.799503D+00
MO Center= -1.1D+00, -8.6D-01, 9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.057965 1 Cl s 105 -3.031851 4 O s
51 -2.969389 2 C s 134 2.536900 5 C s
225 2.332437 8 C s 196 -2.052610 7 C s
279 -1.744177 10 C s 78 1.483529 3 C py
22 1.427318 1 Cl s 47 -1.337217 2 C s
Vector 235 Occ=0.000000D+00 E= 2.816451D+00
MO Center= 9.2D-01, -5.6D-02, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.069917 1 Cl s 51 -2.813553 2 C s
80 2.774112 3 C s 254 -2.255806 9 C s
139 2.205432 5 C px 138 2.168332 5 C s
47 -2.020288 2 C s 196 -1.660635 7 C s
285 -1.513949 10 C py 250 1.450081 9 C s
Vector 236 Occ=0.000000D+00 E= 2.917969D+00
MO Center= -1.9D-01, -2.6D-02, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.691868 3 C s 47 2.953233 2 C s
300 -2.775604 11 H s 285 -2.386182 10 C py
76 -2.351331 3 C s 256 2.333002 9 C py
196 -2.301206 7 C s 283 2.145586 10 C s
284 2.147369 10 C px 51 -2.020748 2 C s
Vector 237 Occ=0.000000D+00 E= 2.965063D+00
MO Center= 2.2D+00, 3.5D-01, -4.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.241945 10 C s 220 1.222015 8 C pz
196 -1.054278 7 C s 80 0.971077 3 C s
76 -0.964567 3 C s 135 -0.936194 5 C px
216 -0.921338 8 C pz 352 -0.895896 16 H s
285 -0.887257 10 C py 302 0.824011 11 H s
Vector 238 Occ=0.000000D+00 E= 2.972953D+00
MO Center= 1.6D+00, 5.4D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.657331 2 C s 139 2.034501 5 C px
82 1.817905 3 C py 310 1.415548 12 H s
283 -1.374318 10 C s 81 1.364130 3 C px
83 -1.253816 3 C pz 168 1.202341 6 C px
227 -1.033676 8 C py 254 -1.016150 9 C s
Vector 239 Occ=0.000000D+00 E= 2.984665D+00
MO Center= 8.2D-02, -4.2D-01, 4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.627113 9 C s 310 3.665276 12 H s
340 3.448347 15 H s 80 -3.366016 3 C s
51 2.836398 2 C s 77 -2.655643 3 C px
134 2.582991 5 C s 135 -2.358558 5 C px
284 -2.200802 10 C px 48 2.127524 2 C px
Vector 240 Occ=0.000000D+00 E= 3.009156D+00
MO Center= 1.7D+00, -2.1D-02, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.189020 2 C s 254 -3.907003 9 C s
340 -3.250793 15 H s 330 -2.717505 14 H s
139 2.548731 5 C px 310 2.546989 12 H s
196 2.221428 7 C s 252 -2.069975 9 C py
167 -1.897937 6 C s 250 -1.899966 9 C s
Vector 241 Occ=0.000000D+00 E= 3.034038D+00
MO Center= 6.3D-01, 2.0D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.563418 2 C s 310 -2.631621 12 H s
81 1.825322 3 C px 163 1.672112 6 C s
43 1.484581 2 C s 168 1.372181 6 C px
139 1.344509 5 C px 135 -1.302690 5 C px
300 -1.232204 11 H s 47 1.173938 2 C s
Vector 242 Occ=0.000000D+00 E= 3.060347D+00
MO Center= 1.6D-01, -1.8D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.123384 2 C s 300 -3.861842 11 H s
76 -3.121882 3 C s 78 2.501323 3 C py
163 2.204958 6 C s 135 -2.038321 5 C px
350 1.932984 16 H s 48 1.798798 2 C px
136 -1.477487 5 C py 77 -1.373479 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091235D+00
MO Center= -8.5D-02, 4.3D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.903898 2 C s 47 -2.158431 2 C s
279 2.056796 10 C s 196 -1.984872 7 C s
76 1.697690 3 C s 78 -1.563899 3 C py
134 -1.515181 5 C s 310 1.521817 12 H s
250 -1.439899 9 C s 254 1.295927 9 C s
Vector 244 Occ=0.000000D+00 E= 3.137875D+00
MO Center= 6.3D-01, 1.0D+00, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.884998 13 H s 163 4.189200 6 C s
350 -4.027274 16 H s 159 -3.293813 6 C s
281 -3.049022 10 C py 196 2.982729 7 C s
250 2.935137 9 C s 165 -2.913936 6 C py
279 -2.796602 10 C s 192 -2.515330 7 C s
Vector 245 Occ=0.000000D+00 E= 3.152215D+00
MO Center= 1.4D+00, 4.6D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.675081 5 C s 225 3.536472 8 C s
330 3.524353 14 H s 283 -3.324592 10 C s
76 -3.177383 3 C s 222 -2.951363 8 C px
51 2.745081 2 C s 47 2.518824 2 C s
163 -2.334058 6 C s 281 -2.251781 10 C py
Vector 246 Occ=0.000000D+00 E= 3.197867D+00
MO Center= 1.2D+00, 1.4D-02, -8.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.853443 6 C s 135 3.707435 5 C px
51 3.667593 2 C s 47 3.549036 2 C s
221 3.550862 8 C s 254 -3.538637 9 C s
196 3.432185 7 C s 168 -3.260736 6 C px
139 3.232619 5 C px 279 -3.192547 10 C s
Vector 247 Occ=0.000000D+00 E= 3.227553D+00
MO Center= 4.6D-01, 3.0D-01, 8.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.480469 3 C s 284 -2.638420 10 C px
225 2.352992 8 C s 167 2.193772 6 C s
81 -1.857064 3 C px 283 -1.858000 10 C s
227 -1.740921 8 C py 149 1.716026 5 C dxy
255 -1.687731 9 C px 51 -1.590696 2 C s
Vector 248 Occ=0.000000D+00 E= 3.247060D+00
MO Center= 1.3D+00, 2.4D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.051416 2 C s 47 1.868344 2 C s
221 1.683599 8 C s 300 -1.655876 11 H s
196 -1.336562 7 C s 284 -1.330837 10 C px
80 -1.120585 3 C s 222 -1.084369 8 C px
168 1.071539 6 C px 330 1.066503 14 H s
Vector 249 Occ=0.000000D+00 E= 3.271862D+00
MO Center= 7.2D-01, 6.0D-01, 1.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.477364 6 C s 168 3.141820 6 C px
196 -2.884039 7 C s 254 2.855544 9 C s
105 -2.620759 4 O s 284 -2.605152 10 C px
140 2.285569 5 C py 350 -2.083024 16 H s
255 -1.969179 9 C px 296 1.856911 10 C dyy
Vector 250 Occ=0.000000D+00 E= 3.278935D+00
MO Center= 1.5D+00, 6.4D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.736926 6 C px 196 -2.524943 7 C s
254 1.911847 9 C s 51 1.870508 2 C s
167 1.741666 6 C s 140 1.649362 5 C py
284 -1.498016 10 C px 197 1.443538 7 C px
255 -1.332233 9 C px 227 -1.245764 8 C py
Vector 251 Occ=0.000000D+00 E= 3.303149D+00
MO Center= 5.1D-02, 7.8D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.400619 4 O s 167 -2.830916 6 C s
80 2.806723 3 C s 254 -2.717800 9 C s
140 -2.370612 5 C py 168 -2.317071 6 C px
109 -2.174569 4 O s 225 2.154488 8 C s
279 2.071223 10 C s 221 1.968582 8 C s
Vector 252 Occ=0.000000D+00 E= 3.334929D+00
MO Center= 7.1D-02, 1.3D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.553203 4 O s 47 3.399201 2 C s
51 2.613683 2 C s 225 2.605369 8 C s
80 -2.474021 3 C s 48 2.212406 2 C px
310 2.083828 12 H s 78 1.723856 3 C py
300 -1.596825 11 H s 82 1.499046 3 C py
Vector 253 Occ=0.000000D+00 E= 3.338261D+00
MO Center= -2.8D-01, 1.2D-01, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.280397 4 O s 80 5.337953 3 C s
254 -3.052687 9 C s 134 -2.961499 5 C s
284 2.693074 10 C px 139 2.406875 5 C px
310 2.378805 12 H s 250 2.287716 9 C s
255 2.212798 9 C px 136 1.999090 5 C py
Vector 254 Occ=0.000000D+00 E= 3.364795D+00
MO Center= 1.2D+00, 9.1D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.051958 4 O s 51 4.578676 2 C s
134 3.987601 5 C s 279 -3.956497 10 C s
80 3.274917 3 C s 221 -3.039820 8 C s
250 2.507781 9 C s 163 -2.489362 6 C s
252 2.459245 9 C py 281 -2.422045 10 C py
Vector 255 Occ=0.000000D+00 E= 3.384686D+00
MO Center= 1.5D+00, 2.8D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.852632 5 C s 221 -6.656868 8 C s
279 -6.583212 10 C s 250 6.506637 9 C s
163 -4.638847 6 C s 225 4.658697 8 C s
281 -4.278819 10 C py 252 3.763951 9 C py
283 -3.238474 10 C s 47 3.070826 2 C s
Vector 256 Occ=0.000000D+00 E= 3.423488D+00
MO Center= 9.2D-01, 6.7D-01, -4.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.284855 9 C s 105 -3.068464 4 O s
320 2.503840 13 H s 164 2.352432 6 C px
300 -2.188387 11 H s 280 -2.139653 10 C px
78 1.944651 3 C py 169 -1.849686 6 C py
251 -1.845474 9 C px 47 1.813382 2 C s
Vector 257 Occ=0.000000D+00 E= 3.437177D+00
MO Center= -1.5D-01, -2.2D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.155456 5 C s 300 -3.146310 11 H s
47 -2.902763 2 C s 43 2.477612 2 C s
225 2.416376 8 C s 283 -1.976065 10 C s
281 -1.953739 10 C py 62 -1.932601 2 C dxy
310 -1.763280 12 H s 46 1.749131 2 C pz
Vector 258 Occ=0.000000D+00 E= 3.462063D+00
MO Center= 1.6D+00, 3.0D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.115891 9 C s 76 -2.236232 3 C s
80 -2.185722 3 C s 134 2.058530 5 C s
283 -1.638161 10 C s 139 -1.503303 5 C px
285 1.505388 10 C py 284 -1.405225 10 C px
256 -1.329649 9 C py 227 -1.309282 8 C py
Vector 259 Occ=0.000000D+00 E= 3.468269D+00
MO Center= 1.8D+00, 2.4D-01, -3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.646933 9 C s 196 1.991229 7 C s
139 -1.696037 5 C px 246 -1.633405 9 C s
136 1.539876 5 C py 138 -1.516160 5 C s
135 -1.506384 5 C px 80 -1.456154 3 C s
225 -1.411784 8 C s 330 -1.281509 14 H s
Vector 260 Occ=0.000000D+00 E= 3.480434D+00
MO Center= 9.8D-01, 1.8D-01, -2.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.217756 5 C px 255 1.852767 9 C px
139 1.828939 5 C px 196 -1.748479 7 C s
167 -1.688527 6 C s 226 -1.618701 8 C px
281 -1.544331 10 C py 80 1.506205 3 C s
264 1.444115 9 C dxx 225 1.338165 8 C s
Vector 261 Occ=0.000000D+00 E= 3.492221D+00
MO Center= 1.2D+00, 4.1D-01, -7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.775439 2 C s 221 2.604183 8 C s
134 -2.194410 5 C s 225 -1.728173 8 C s
105 -1.664474 4 O s 47 1.639848 2 C s
76 -1.570990 3 C s 340 -1.485033 15 H s
78 1.376714 3 C py 22 -1.168305 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499117D+00
MO Center= -6.6D-01, -5.1D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.211336 5 C s 51 -3.381633 2 C s
250 3.330960 9 C s 76 2.752936 3 C s
105 -2.690759 4 O s 135 2.684019 5 C px
225 2.591841 8 C s 279 -2.504396 10 C s
163 -2.428645 6 C s 281 -2.359344 10 C py
Vector 263 Occ=0.000000D+00 E= 3.504759D+00
MO Center= 1.5D+00, 2.9D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.319924 9 C s 47 2.166975 2 C s
51 2.008988 2 C s 80 -1.895927 3 C s
76 -1.671682 3 C s 246 -1.554098 9 C s
330 -1.545758 14 H s 251 -1.530350 9 C px
221 -1.468377 8 C s 164 1.430937 6 C px
Vector 264 Occ=0.000000D+00 E= 3.541715D+00
MO Center= 6.4D-01, 4.2D-01, 9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.691069 3 C s 76 2.573683 3 C s
250 2.257648 9 C s 105 -1.960358 4 O s
163 -1.941430 6 C s 225 1.803535 8 C s
284 -1.764020 10 C px 254 1.550278 9 C s
136 1.390438 5 C py 280 -1.304705 10 C px
Vector 265 Occ=0.000000D+00 E= 3.557549D+00
MO Center= 1.2D+00, 4.5D-01, -7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.828450 6 C s 250 -4.361413 9 C s
279 3.745716 10 C s 138 -2.785728 5 C s
225 -2.762477 8 C s 281 2.520627 10 C py
135 -2.280192 5 C px 192 -2.136314 7 C s
284 1.984579 10 C px 196 1.965492 7 C s
Vector 266 Occ=0.000000D+00 E= 3.560654D+00
MO Center= 6.2D-01, 2.8D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.219610 5 C s 78 2.133671 3 C py
76 -1.946234 3 C s 279 -1.908385 10 C s
80 1.891452 3 C s 281 -1.822329 10 C py
136 -1.757766 5 C py 47 1.476944 2 C s
254 -1.483614 9 C s 285 -1.427868 10 C py
Vector 267 Occ=0.000000D+00 E= 3.587126D+00
MO Center= 1.2D-01, 3.7D-02, 3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.650913 5 C s 51 2.635747 2 C s
78 2.010895 3 C py 275 -1.699999 10 C s
136 -1.592112 5 C py 192 -1.514971 7 C s
350 1.466763 16 H s 296 -1.357307 10 C dyy
62 1.279027 2 C dxy 76 -1.194711 3 C s
Vector 268 Occ=0.000000D+00 E= 3.599516D+00
MO Center= 1.1D+00, 1.2D-01, -3.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.979653 5 C s 221 -3.619175 8 C s
225 -3.628619 8 C s 279 3.399283 10 C s
192 -2.736976 7 C s 256 2.623949 9 C py
252 2.318985 9 C py 149 -2.117225 5 C dxy
285 -2.117875 10 C py 164 1.911508 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619111D+00
MO Center= 8.8D-01, 2.1D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.955292 10 C s 134 -5.360049 5 C s
250 -4.877975 9 C s 275 -3.142822 10 C s
281 3.026625 10 C py 221 2.791419 8 C s
252 -2.306882 9 C py 136 2.221791 5 C py
340 -2.044834 15 H s 246 1.999568 9 C s
Vector 270 Occ=0.000000D+00 E= 3.650389D+00
MO Center= 9.9D-01, 4.5D-01, -4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.301168 3 C s 221 5.577298 8 C s
192 -4.200122 7 C s 168 -4.034936 6 C px
254 -3.747282 9 C s 135 3.641712 5 C px
340 -3.515599 15 H s 136 3.286949 5 C py
163 -3.171696 6 C s 252 -3.184001 9 C py
Vector 271 Occ=0.000000D+00 E= 3.658113D+00
MO Center= 2.3D-02, 5.6D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.597282 2 C s 167 -1.482187 6 C s
139 1.418107 5 C px 221 1.376791 8 C s
79 -1.337674 3 C pz 94 1.320207 3 C dyz
64 1.286043 2 C dyy 250 -1.246614 9 C s
81 1.208232 3 C px 284 1.203655 10 C px
Vector 272 Occ=0.000000D+00 E= 3.662051D+00
MO Center= 6.9D-01, 8.7D-02, 5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.886626 10 C s 250 -4.165593 9 C s
134 -3.992149 5 C s 105 3.578070 4 O s
221 3.436066 8 C s 136 3.389144 5 C py
192 -2.856022 7 C s 78 -2.722093 3 C py
254 -2.388174 9 C s 47 -2.171141 2 C s
Vector 273 Occ=0.000000D+00 E= 3.671802D+00
MO Center= -2.4D-01, -2.4D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.639730 9 C s 47 -5.921031 2 C s
279 -5.240398 10 C s 221 -4.427396 8 C s
51 4.394105 2 C s 192 4.236889 7 C s
80 -3.771508 3 C s 134 3.424002 5 C s
254 3.241178 9 C s 196 -2.952320 7 C s
Vector 274 Occ=0.000000D+00 E= 3.679437D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.956826 9 C s 134 -5.758908 5 C s
80 5.420218 3 C s 139 4.524957 5 C px
225 3.559983 8 C s 138 3.434086 5 C s
192 -3.218410 7 C s 163 2.934107 6 C s
283 -2.744831 10 C s 279 2.569785 10 C s
Vector 275 Occ=0.000000D+00 E= 3.693224D+00
MO Center= 5.4D-01, 2.8D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.130417 3 C s 250 4.952596 9 C s
135 3.916511 5 C px 279 -3.445507 10 C s
221 -3.327499 8 C s 163 -2.863777 6 C s
280 -2.777162 10 C px 51 -2.423851 2 C s
251 -1.910040 9 C px 77 1.786789 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731523D+00
MO Center= 1.1D+00, -1.0D-01, 8.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.194117 10 C s 136 2.277565 5 C py
80 2.046283 3 C s 163 -1.889134 6 C s
310 -1.652506 12 H s 196 -1.635986 7 C s
149 -1.425237 5 C dxy 134 -1.413037 5 C s
300 1.405355 11 H s 105 1.396975 4 O s
Vector 277 Occ=0.000000D+00 E= 3.736031D+00
MO Center= 1.5D+00, 2.4D-01, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.747440 10 C s 136 5.536013 5 C py
47 -4.335413 2 C s 134 -4.021931 5 C s
78 -3.971468 3 C py 105 2.797785 4 O s
192 -2.480196 7 C s 281 2.360500 10 C py
80 -2.097981 3 C s 164 2.077066 6 C px
Vector 278 Occ=0.000000D+00 E= 3.748957D+00
MO Center= 1.1D+00, 2.2D-01, -4.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.333565 10 C s 80 -2.038627 3 C s
254 2.045533 9 C s 192 -1.550581 7 C s
136 1.534775 5 C py 139 -1.519075 5 C px
138 -1.306347 5 C s 51 1.290599 2 C s
310 -1.192811 12 H s 77 -1.180590 3 C px
Vector 279 Occ=0.000000D+00 E= 3.768295D+00
MO Center= 2.7D-01, 1.4D-01, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.207226 10 C s 250 -4.694406 9 C s
51 4.022216 2 C s 192 -4.031317 7 C s
136 3.516365 5 C py 138 -3.340802 5 C s
196 3.261772 7 C s 135 -3.237716 5 C px
281 2.871320 10 C py 221 2.737774 8 C s
Vector 280 Occ=0.000000D+00 E= 3.775040D+00
MO Center= 1.3D+00, 7.3D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.729381 6 C s 192 -3.291245 7 C s
221 1.956232 8 C s 136 -1.910810 5 C py
51 1.569440 2 C s 134 -1.572550 5 C s
250 -1.485969 9 C s 94 -1.257591 3 C dyz
76 1.144725 3 C s 152 1.089172 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806539D+00
MO Center= 1.2D+00, 9.0D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.375277 7 C s 254 -3.185719 9 C s
196 2.744400 7 C s 77 -2.385653 3 C px
135 -2.210712 5 C px 279 1.948655 10 C s
340 -1.947225 15 H s 267 1.904086 9 C dyy
76 -1.676567 3 C s 221 -1.675942 8 C s
Vector 282 Occ=0.000000D+00 E= 3.818782D+00
MO Center= 1.5D+00, 9.5D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.527747 7 C s 221 -4.894499 8 C s
250 4.009921 9 C s 279 -3.905367 10 C s
227 -3.496840 8 C py 255 -2.892377 9 C px
222 2.804151 8 C px 254 -2.788986 9 C s
196 2.659393 7 C s 76 -2.506765 3 C s
Vector 283 Occ=0.000000D+00 E= 3.826383D+00
MO Center= 1.1D+00, 6.4D-01, -4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.141964 6 C s 192 -6.097091 7 C s
250 -5.348333 9 C s 134 -5.152101 5 C s
136 -4.472856 5 C py 221 4.004196 8 C s
135 -3.396333 5 C px 165 -3.282006 6 C py
279 2.948743 10 C s 280 2.878174 10 C px
Vector 284 Occ=0.000000D+00 E= 3.849103D+00
MO Center= 1.4D+00, 4.7D-01, -2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.960784 5 C s 192 6.698336 7 C s
221 -5.370195 8 C s 163 -5.321320 6 C s
227 3.709394 8 C py 279 -3.496433 10 C s
194 -3.044338 7 C py 223 -2.982771 8 C py
281 -2.960318 10 C py 168 -2.707538 6 C px
Vector 285 Occ=0.000000D+00 E= 3.867650D+00
MO Center= 1.2D+00, 6.7D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.405466 7 C s 163 -8.110179 6 C s
279 -7.559842 10 C s 221 -7.309832 8 C s
134 6.903680 5 C s 250 5.885971 9 C s
135 5.025929 5 C px 281 -3.636965 10 C py
194 -3.203439 7 C py 165 2.972850 6 C py
Vector 286 Occ=0.000000D+00 E= 3.874695D+00
MO Center= 5.1D-01, 5.1D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.280102 7 C s 279 -10.147943 10 C s
250 8.061009 9 C s 51 7.568710 2 C s
221 -7.128755 8 C s 163 -7.075954 6 C s
134 6.254941 5 C s 225 -5.453702 8 C s
135 5.073396 5 C px 164 -3.822778 6 C px
Vector 287 Occ=0.000000D+00 E= 3.916502D+00
MO Center= 1.1D+00, 4.3D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.953694 8 C s 76 4.536294 3 C s
135 4.361539 5 C px 192 4.262355 7 C s
254 -4.277038 9 C s 250 3.922968 9 C s
163 -3.570760 6 C s 279 -3.376538 10 C s
275 3.110114 10 C s 77 2.832512 3 C px
Vector 288 Occ=0.000000D+00 E= 3.926537D+00
MO Center= 1.3D+00, 4.3D-01, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 3.361893 8 C s 163 3.148439 6 C s
135 -3.024271 5 C px 192 -2.917897 7 C s
279 2.641279 10 C s 76 -2.483282 3 C s
254 2.483381 9 C s 51 -2.467353 2 C s
196 -2.403192 7 C s 250 -2.380049 9 C s
Vector 289 Occ=0.000000D+00 E= 3.952158D+00
MO Center= 9.3D-01, 5.3D-01, -4.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.353706 7 C s 163 -4.514555 6 C s
192 3.460021 7 C s 254 -3.409915 9 C s
76 2.932553 3 C s 47 -2.474381 2 C s
236 -2.154431 8 C dxy 135 2.105732 5 C px
168 -2.059875 6 C px 238 2.040873 8 C dyy
Vector 290 Occ=0.000000D+00 E= 4.001203D+00
MO Center= 6.6D-01, 3.6D-01, 4.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.588533 10 C dyy 350 -4.123177 16 H s
135 -3.790194 5 C px 225 -3.284556 8 C s
149 3.205426 5 C dxy 51 -2.945992 2 C s
340 2.848210 15 H s 91 2.666028 3 C dxy
265 2.668740 9 C dxy 267 -2.448453 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019919D+00
MO Center= 1.1D-01, 3.2D-01, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.132432 8 C s 196 4.144816 7 C s
168 -4.073847 6 C px 265 3.943592 9 C dxy
279 -3.778683 10 C s 294 3.720428 10 C dxy
135 3.689291 5 C px 350 -3.557976 16 H s
340 3.273865 15 H s 134 3.039628 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056537D+00
MO Center= -5.3D-01, -9.3D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -2.491135 9 C s 77 2.432320 3 C px
105 2.295042 4 O s 80 2.177173 3 C s
135 2.093328 5 C px 139 2.092990 5 C px
167 -2.058192 6 C s 284 1.644265 10 C px
255 1.587051 9 C px 140 -1.536555 5 C py
Vector 293 Occ=0.000000D+00 E= 4.102736D+00
MO Center= 2.0D+00, -4.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.993561 3 C s 294 -2.827381 10 C dxy
192 2.405734 7 C s 265 -2.036398 9 C dxy
284 2.000761 10 C px 51 -1.969429 2 C s
254 -1.828522 9 C s 138 1.750544 5 C s
151 -1.717347 5 C dyy 350 1.652919 16 H s
Vector 294 Occ=0.000000D+00 E= 4.116938D+00
MO Center= 1.1D+00, -7.3D-02, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.576002 9 C dxy 294 3.354670 10 C dxy
196 2.836959 7 C s 254 -2.797464 9 C s
192 -2.752249 7 C s 238 -2.035738 8 C dyy
178 -1.996647 6 C dxy 167 -1.947737 6 C s
350 -1.957462 16 H s 168 -1.916502 6 C px
Vector 295 Occ=0.000000D+00 E= 4.125579D+00
MO Center= 1.2D+00, 3.9D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.467774 8 C py 168 4.273508 6 C px
283 -3.857981 10 C s 136 -3.601155 5 C py
197 3.490165 7 C px 255 -3.449901 9 C px
149 -3.256964 5 C dxy 284 -3.246455 10 C px
167 2.934463 6 C s 294 2.778380 10 C dxy
Vector 296 Occ=0.000000D+00 E= 4.149280D+00
MO Center= 4.3D-01, -3.8D-01, 3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.613028 9 C s 80 3.592379 3 C s
76 2.802209 3 C s 134 -2.763176 5 C s
51 -2.621465 2 C s 284 1.746014 10 C px
77 1.586494 3 C px 140 -1.576598 5 C py
138 1.540243 5 C s 139 1.445643 5 C px
Vector 297 Occ=0.000000D+00 E= 4.159179D+00
MO Center= 2.4D+00, -3.7D-01, -4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.629753 3 C s 80 1.479477 3 C s
254 -1.367397 9 C s 134 -1.127200 5 C s
51 -1.052615 2 C s 192 1.034187 7 C s
250 1.026821 9 C s 284 0.912203 10 C px
345 -0.699433 15 H pz 279 -0.685322 10 C s
Vector 298 Occ=0.000000D+00 E= 4.169971D+00
MO Center= 8.7D-01, 2.0D+00, 6.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.416371 2 C s 80 -1.271009 3 C s
134 1.113211 5 C s 168 1.037172 6 C px
136 -0.988545 5 C py 325 0.992623 13 H pz
76 -0.970263 3 C s 225 -0.974520 8 C s
254 0.947399 9 C s 328 -0.870332 13 H pz
Vector 299 Occ=0.000000D+00 E= 4.188559D+00
MO Center= -5.3D-01, -1.6D-01, 7.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.546691 5 C s 279 -5.466522 10 C s
51 4.611716 2 C s 76 -3.941140 3 C s
163 -2.469279 6 C s 281 -2.240919 10 C py
275 2.208752 10 C s 130 -1.987958 5 C s
192 1.972547 7 C s 80 -1.881308 3 C s
Vector 300 Occ=0.000000D+00 E= 4.219296D+00
MO Center= -1.1D+00, -6.3D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.474027 5 C s 279 -3.365369 10 C s
76 -2.676446 3 C s 192 2.337457 7 C s
275 1.904435 10 C s 130 -1.800172 5 C s
221 -1.780715 8 C s 91 1.597568 3 C dxy
250 1.597579 9 C s 136 -1.456768 5 C py
Vector 301 Occ=0.000000D+00 E= 4.236244D+00
MO Center= 1.3D+00, 5.4D-01, -9.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -4.000263 7 C s 51 3.926306 2 C s
221 -3.494436 8 C s 235 3.208016 8 C dxx
330 -3.179269 14 H s 149 -2.989741 5 C dxy
217 2.879495 8 C s 279 2.623860 10 C s
163 -2.455846 6 C s 168 2.359242 6 C px
Vector 302 Occ=0.000000D+00 E= 4.245251D+00
MO Center= 4.7D-01, 3.6D-02, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.231947 8 C s 192 5.000406 7 C s
225 3.695756 8 C s 250 3.605850 9 C s
246 -3.214595 9 C s 340 3.071723 15 H s
279 -3.050050 10 C s 217 2.970876 8 C s
267 -2.966710 9 C dyy 51 -2.770661 2 C s
Vector 303 Occ=0.000000D+00 E= 4.247439D+00
MO Center= 1.4D+00, 3.8D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.738974 6 C s 134 -3.152987 5 C s
250 -3.035819 9 C s 265 -2.999378 9 C dxy
149 2.591406 5 C dxy 254 -2.489848 9 C s
320 2.437720 13 H s 178 2.362676 6 C dxy
80 2.340112 3 C s 340 -2.251305 15 H s
Vector 304 Occ=0.000000D+00 E= 4.276326D+00
MO Center= 8.4D-01, 5.8D-02, 4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.401964 6 C s 320 3.065200 13 H s
279 3.033302 10 C s 148 2.808764 5 C dxx
51 2.668205 2 C s 159 -2.573745 6 C s
180 -2.568059 6 C dyy 47 2.373642 2 C s
265 2.262310 9 C dxy 178 2.241564 6 C dxy
Vector 305 Occ=0.000000D+00 E= 4.292319D+00
MO Center= 7.8D-01, 1.1D-01, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.060261 10 C s 134 7.762003 5 C s
250 5.894795 9 C s 51 -3.275634 2 C s
130 -3.061517 5 C s 163 -3.075078 6 C s
139 -2.998497 5 C px 296 2.655660 10 C dyy
80 -2.527229 3 C s 221 -2.510550 8 C s
Vector 306 Occ=0.000000D+00 E= 4.331407D+00
MO Center= -7.2D-02, -4.7D-01, 6.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.384187 10 C s 250 -3.974665 9 C s
51 2.744385 2 C s 47 2.686554 2 C s
221 2.558207 8 C s 254 2.397894 9 C s
275 -2.331264 10 C s 296 -2.301437 10 C dyy
350 2.122731 16 H s 225 -1.916448 8 C s
Vector 307 Occ=0.000000D+00 E= 4.352314D+00
MO Center= 1.5D+00, 3.6D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.782733 9 C s 279 -6.449029 10 C s
192 3.905839 7 C s 196 -3.683293 7 C s
221 -3.377776 8 C s 148 3.124068 5 C dxx
164 -2.736786 6 C px 251 -2.719077 9 C px
168 2.537317 6 C px 320 2.545136 13 H s
Vector 308 Occ=0.000000D+00 E= 4.369715D+00
MO Center= 9.9D-01, 2.1D-01, 3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.319702 8 C s 250 5.447537 9 C s
279 -5.004203 10 C s 350 -4.796660 16 H s
192 4.530111 7 C s 196 -4.353241 7 C s
275 4.274122 10 C s 296 3.964561 10 C dyy
159 3.773770 6 C s 246 -3.515220 9 C s
Vector 309 Occ=0.000000D+00 E= 4.426395D+00
MO Center= 3.0D+00, 4.3D-01, -6.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.746422 8 C s 250 -5.020585 9 C s
223 -4.416495 8 C py 252 -4.183333 9 C py
225 -3.417519 8 C s 283 3.264464 10 C s
281 2.969452 10 C py 265 2.944574 9 C dxy
227 2.917260 8 C py 255 2.896885 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487271D+00
MO Center= 1.5D+00, -3.3D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.735235 9 C s 196 3.477410 7 C s
246 -3.390321 9 C s 238 2.876612 8 C dyy
275 2.866887 10 C s 264 -2.783997 9 C dxx
134 -2.681727 5 C s 280 -2.564815 10 C px
254 -2.494853 9 C s 217 2.352708 8 C s
Vector 311 Occ=0.000000D+00 E= 4.522065D+00
MO Center= 1.4D+00, 5.3D-01, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.297692 5 C py 280 -6.009985 10 C px
223 -5.102161 8 C py 227 5.068430 8 C py
163 -4.939457 6 C s 164 4.420478 6 C px
251 -4.353713 9 C px 165 4.317595 6 C py
168 -4.338757 6 C px 197 -3.944539 7 C px
Vector 312 Occ=0.000000D+00 E= 4.551170D+00
MO Center= 1.5D+00, 3.2D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.619015 10 C dxy 350 -6.597640 16 H s
265 6.047970 9 C dxy 340 5.952475 15 H s
196 -5.163467 7 C s 279 4.889231 10 C s
254 4.747318 9 C s 296 4.468520 10 C dyy
192 4.246291 7 C s 250 -3.585024 9 C s
Vector 313 Occ=0.000000D+00 E= 4.630979D+00
MO Center= 1.0D+00, 3.7D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.193992 5 C s 151 -5.565510 5 C dyy
340 5.106881 15 H s 246 -4.523119 9 C s
130 -4.172865 5 C s 163 -4.163798 6 C s
267 -4.114033 9 C dyy 275 4.106565 10 C s
293 3.910256 10 C dxx 178 3.888809 6 C dxy
Vector 314 Occ=0.000000D+00 E= 4.709193D+00
MO Center= -1.9D+00, -1.6D+00, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.665785 1 Cl s 51 -6.433994 2 C s
5 6.129455 1 Cl s 32 -4.390239 1 Cl dxx
35 -4.350377 1 Cl dyy 37 -4.336660 1 Cl dzz
4 -3.583537 1 Cl s 26 -3.044429 1 Cl dxx
29 -3.051541 1 Cl dyy 31 -3.049390 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.721656D+00
MO Center= 3.7D-01, 3.5D-01, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.490673 3 C s 51 4.870679 2 C s
80 -4.700357 3 C s 178 4.232818 6 C dxy
330 -4.083983 14 H s 320 4.019635 13 H s
163 -3.852386 6 C s 148 3.827191 5 C dxx
254 3.839323 9 C s 225 -3.545703 8 C s
Vector 316 Occ=0.000000D+00 E= 4.843600D+00
MO Center= 1.9D+00, -5.6D-02, -3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.493360 5 C px 250 3.201573 9 C s
80 2.922418 3 C s 320 2.808394 13 H s
178 2.725827 6 C dxy 138 2.651717 5 C s
163 -2.330964 6 C s 254 -2.224209 9 C s
196 -1.945216 7 C s 225 1.790595 8 C s
Vector 317 Occ=0.000000D+00 E= 4.865879D+00
MO Center= -2.8D-01, -3.0D-01, 7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.098651 2 C s 279 3.044518 10 C s
294 2.534552 10 C dxy 350 -2.342216 16 H s
330 2.305005 14 H s 167 -2.220115 6 C s
192 -2.228125 7 C s 163 2.154716 6 C s
22 -1.977473 1 Cl s 81 1.801875 3 C px
Vector 318 Occ=0.000000D+00 E= 4.990828D+00
MO Center= 1.5D+00, 6.9D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.543581 2 C s 134 -3.357727 5 C s
139 2.620305 5 C px 178 -2.616732 6 C dxy
151 2.493233 5 C dyy 254 -2.322470 9 C s
225 2.074291 8 C s 167 -2.036494 6 C s
279 2.013911 10 C s 221 1.939950 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111218D+00
MO Center= 8.7D-01, 3.6D-01, -4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.901072 3 C s 138 3.896315 5 C s
139 3.726762 5 C px 225 3.391740 8 C s
196 -3.249339 7 C s 254 -2.521978 9 C s
51 -1.902617 2 C s 131 -1.879357 5 C px
285 -1.614417 10 C py 169 1.471552 6 C py
Vector 320 Occ=0.000000D+00 E= 5.209576D+00
MO Center= -1.5D+00, 2.4D-01, 9.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.347591 2 C s 83 -1.352596 3 C pz
139 1.240307 5 C px 91 1.149228 3 C dxy
53 1.096495 2 C py 80 1.064297 3 C s
81 1.061768 3 C px 104 1.053569 4 O pz
196 -1.030086 7 C s 57 0.927879 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.226541D+00
MO Center= 6.8D-01, 1.4D+00, 1.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.725960 8 C s 168 2.568266 6 C px
254 2.337363 9 C s 140 1.933293 5 C py
226 1.870550 8 C px 167 1.750777 6 C s
80 -1.380979 3 C s 189 -1.363485 7 C px
322 1.300562 13 H s 196 -1.205434 7 C s
Vector 322 Occ=0.000000D+00 E= 5.245774D+00
MO Center= 2.2D+00, 2.7D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.827036 5 C dxy 267 1.795228 9 C dyy
350 1.624331 16 H s 217 -1.445383 8 C s
161 1.420951 6 C py 218 1.408060 8 C px
132 1.394451 5 C py 246 1.366871 9 C s
277 1.337289 10 C py 294 -1.314351 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263480D+00
MO Center= -6.3D-01, 7.5D-01, 5.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.997675 2 C s 225 1.785689 8 C s
283 -1.644556 10 C s 149 -1.421096 5 C dxy
80 -1.369966 3 C s 280 1.303752 10 C px
136 -1.285877 5 C py 250 -1.224427 9 C s
91 -1.202906 3 C dxy 284 -1.160314 10 C px
Vector 324 Occ=0.000000D+00 E= 5.322520D+00
MO Center= 1.7D+00, -8.3D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.306078 9 C dxy 294 3.297367 10 C dxy
296 2.849991 10 C dyy 340 2.697823 15 H s
350 -2.696558 16 H s 267 -2.555757 9 C dyy
246 -2.425000 9 C s 275 2.353859 10 C s
196 -2.101000 7 C s 76 -2.050961 3 C s
Vector 325 Occ=0.000000D+00 E= 5.376334D+00
MO Center= 1.5D+00, 4.9D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.803470 5 C dxy 276 -2.432441 10 C px
51 -2.338656 2 C s 227 2.318353 8 C py
247 -2.207528 9 C px 219 -2.157421 8 C py
132 2.116699 5 C py 283 2.105776 10 C s
236 1.962442 8 C dxy 255 1.829960 9 C px
Vector 326 Occ=0.000000D+00 E= 5.551807D+00
MO Center= -1.2D+00, 1.1D+00, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.657539 5 C dxy 47 -3.263240 2 C s
135 -2.990433 5 C px 77 -2.881552 3 C px
167 -2.614825 6 C s 196 2.161729 7 C s
51 2.051739 2 C s 296 1.968421 10 C dyy
138 -1.953532 5 C s 134 1.926990 5 C s
Vector 327 Occ=0.000000D+00 E= 6.379927D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.524038 3 C dxy 73 2.085362 3 C px
74 -1.964151 3 C py 151 1.897027 5 C dyy
103 -1.868299 4 O py 163 1.844868 6 C s
294 1.709153 10 C dxy 72 -1.529433 3 C s
93 -1.488874 3 C dyy 102 1.477981 4 O px
Vector 328 Occ=0.000000D+00 E= 6.956488D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.477844 2 C s 196 1.378091 7 C s
225 -1.365751 8 C s 284 1.294458 10 C px
115 1.255546 4 O dxz 167 -1.037854 6 C s
117 0.854801 4 O dyz 283 0.809800 10 C s
138 -0.767653 5 C s 255 0.732260 9 C px
Vector 329 Occ=0.000000D+00 E= 7.021535D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.805678 2 C s 139 1.336841 5 C px
91 -1.287248 3 C dxy 196 -1.258004 7 C s
138 1.173279 5 C s 80 1.094542 3 C s
47 -1.088890 2 C s 254 -1.070557 9 C s
283 -1.072673 10 C s 169 1.031506 6 C py
Vector 330 Occ=0.000000D+00 E= 7.192693D+00
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.403913 4 O dyz 115 -1.167851 4 O dxz
123 -1.037684 4 O dyz 134 -0.870380 5 C s
121 0.859300 4 O dxz 136 0.851460 5 C py
94 -0.653650 3 C dyz 279 0.612188 10 C s
92 0.553844 3 C dxz 135 0.553896 5 C px
Vector 331 Occ=0.000000D+00 E= 7.406818D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.571048 5 C dxy 80 1.361052 3 C s
91 1.283016 3 C dxy 279 -1.273894 10 C s
93 1.241017 3 C dyy 138 1.181776 5 C s
105 -1.173332 4 O s 106 -1.122364 4 O px
47 1.107262 2 C s 78 1.088300 3 C py
Vector 332 Occ=0.000000D+00 E= 7.461856D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.300088 4 O s 134 -3.036084 5 C s
47 -2.838594 2 C s 78 -2.836020 3 C py
279 2.809425 10 C s 90 -2.516286 3 C dxx
51 -2.439882 2 C s 107 -2.404036 4 O py
93 -2.140860 3 C dyy 76 1.870774 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747439D+00
MO Center= 1.8D+00, 3.0D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.579914 9 C s 275 3.267828 10 C s
217 2.976693 8 C s 130 2.794084 5 C s
159 2.505958 6 C s 188 2.427677 7 C s
279 2.387841 10 C s 250 2.265186 9 C s
80 -2.224639 3 C s 134 2.205896 5 C s
Vector 334 Occ=0.000000D+00 E= 8.871404D+00
MO Center= 1.8D+00, 8.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.196962 7 C s 159 3.556634 6 C s
275 -3.355961 10 C s 163 3.091294 6 C s
250 -2.944331 9 C s 246 -2.791722 9 C s
192 2.103010 7 C s 279 -1.865227 10 C s
176 -1.746395 6 C dzz 174 -1.732107 6 C dyy
Vector 335 Occ=0.000000D+00 E= 8.873734D+00
MO Center= 7.8D-01, 3.6D-01, 3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.110481 2 C s 130 -4.075938 5 C s
134 -3.278742 5 C s 217 3.099507 8 C s
221 2.939110 8 C s 76 -2.700641 3 C s
43 2.442414 2 C s 72 -2.018087 3 C s
188 1.980469 7 C s 147 1.923375 5 C dzz
Vector 336 Occ=0.000000D+00 E= 8.900300D+00
MO Center= -9.0D-01, -4.8D-01, 8.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.383167 2 C s 43 5.171612 2 C s
55 -2.869790 2 C dxx 58 -2.853866 2 C dyy
60 -2.863859 2 C dzz 61 -2.678234 2 C dxx
66 -2.688873 2 C dzz 64 -2.642676 2 C dyy
254 2.040838 9 C s 196 -1.896608 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986318D+00
MO Center= -5.4D-01, 5.3D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.968864 3 C s 72 5.520497 3 C s
87 -2.815018 3 C dyy 89 -2.793805 3 C dzz
84 -2.776165 3 C dxx 93 -2.613675 3 C dyy
90 -2.374531 3 C dxx 95 -2.360569 3 C dzz
51 -2.157631 2 C s 275 -1.774589 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098021D+00
MO Center= 1.6D+00, 4.8D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.830699 7 C s 279 -6.544468 10 C s
192 -4.516036 7 C s 225 -4.410806 8 C s
134 4.120047 5 C s 188 -3.351142 7 C s
250 3.286400 9 C s 76 -3.188408 3 C s
254 -3.051545 9 C s 275 -3.015031 10 C s
Vector 339 Occ=0.000000D+00 E= 9.118708D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.890991 8 C s 250 5.441259 9 C s
221 -5.116109 8 C s 163 4.925732 6 C s
254 -4.939249 9 C s 134 -4.491226 5 C s
283 -3.644526 10 C s 167 -3.414886 6 C s
139 3.060759 5 C px 168 -3.043803 6 C px
Vector 340 Occ=0.000000D+00 E= 9.221675D+00
MO Center= 1.8D+00, 8.6D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.040529 7 C s 163 6.514573 6 C s
221 6.081310 8 C s 134 -5.756496 5 C s
250 -5.701483 9 C s 279 5.473530 10 C s
196 3.729351 7 C s 225 -3.616440 8 C s
188 -2.915923 7 C s 51 2.562203 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446221D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.454450 1 Cl s 5 4.842466 1 Cl s
3 -3.142777 1 Cl s 26 -2.642775 1 Cl dxx
29 -2.643154 1 Cl dyy 31 -2.642270 1 Cl dzz
51 -2.553023 2 C s 32 -2.127144 1 Cl dxx
35 -2.124155 1 Cl dyy 37 -2.125236 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793705D+01
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.582310 4 O s 105 7.308306 4 O s
113 -3.320501 4 O dxx 116 -3.321380 4 O dyy
118 -3.316935 4 O dzz 124 -2.829459 4 O dzz
80 2.783728 3 C s 119 -2.789899 4 O dxx
122 -2.771959 4 O dyy 51 2.173928 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609745D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.671599 1 Cl py 8 2.649673 1 Cl py
12 -2.051474 1 Cl pz 9 -2.034776 1 Cl pz
14 -1.902309 1 Cl py 196 1.629349 7 C s
80 1.486228 3 C s 15 1.462873 1 Cl pz
284 1.459299 10 C px 254 -1.338250 9 C s
Vector 344 Occ=0.000000D+00 E= 2.621188D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.814434 1 Cl px 7 2.794122 1 Cl px
13 -2.019836 1 Cl px 12 -1.915807 1 Cl pz
9 -1.902312 1 Cl pz 15 1.379191 1 Cl pz
284 -1.249076 10 C px 196 -1.233855 7 C s
255 -1.158603 9 C px 283 -1.132814 10 C s
Vector 345 Occ=0.000000D+00 E= 2.727954D+01
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.039780 2 C s 8 -2.166191 1 Cl py
11 -2.160394 1 Cl py 9 -2.092909 1 Cl pz
12 -2.087026 1 Cl pz 7 -1.924645 1 Cl px
10 -1.919842 1 Cl px 14 1.690023 1 Cl py
15 1.636215 1 Cl pz 13 1.496909 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458749D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.412534 7 C s 254 3.181123 9 C s
279 3.114683 10 C s 196 -2.997747 7 C s
80 -2.858307 3 C s 47 2.842187 2 C s
192 2.823485 7 C s 246 2.810312 9 C s
184 -2.315704 7 C s 159 2.258981 6 C s
Vector 347 Occ=0.000000D+00 E= 3.525569D+01
MO Center= -1.1D+00, -5.6D-01, 8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.889293 2 C s 43 4.685595 2 C s
39 -4.191254 2 C s 61 -3.022411 2 C dxx
64 -3.000556 2 C dyy 66 -2.993383 2 C dzz
225 2.656702 8 C s 196 -2.617657 7 C s
60 -2.582503 2 C dzz 55 -2.560343 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569782D+01
MO Center= 1.5D+00, 7.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.110351 3 C s 221 -5.110926 8 C s
225 3.850145 8 C s 217 -3.417920 8 C s
163 3.272313 6 C s 47 -2.804092 2 C s
213 2.613255 8 C s 159 2.548279 6 C s
192 2.508382 7 C s 246 -2.297745 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584132D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.404430 7 C s 250 6.428378 9 C s
254 -4.803590 9 C s 192 -4.768684 7 C s
188 -3.966563 7 C s 140 -3.723319 5 C py
279 -3.414375 10 C s 168 -3.327421 6 C px
76 2.779973 3 C s 184 2.788933 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593626D+01
MO Center= 1.2D+00, 3.5D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.416185 7 C s 225 -6.049868 8 C s
279 -5.736955 10 C s 76 -4.292259 3 C s
221 4.219468 8 C s 163 3.638400 6 C s
275 -3.416275 10 C s 159 3.289925 6 C s
138 -3.270904 5 C s 283 3.111307 10 C s
Vector 351 Occ=0.000000D+00 E= 3.614758D+01
MO Center= 7.2D-01, 7.1D-01, -2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.261597 8 C s 221 -5.119603 8 C s
163 4.371822 6 C s 76 -4.237621 3 C s
250 4.256116 9 C s 254 -4.027816 9 C s
283 -3.982146 10 C s 72 -3.646309 3 C s
134 -3.330379 5 C s 80 3.251402 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625483D+01
MO Center= 6.6D-01, 2.3D-01, -1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.771465 5 C s 225 -4.409886 8 C s
76 -4.191658 3 C s 130 4.058082 5 C s
275 3.520333 10 C s 126 -3.187629 5 C s
151 -2.808677 5 C dyy 168 2.178689 6 C px
250 -2.181585 9 C s 271 -2.165338 10 C s
Vector 353 Occ=0.000000D+00 E= 3.651799D+01
MO Center= 1.4D+00, 6.1D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.228391 6 C s 192 -5.536793 7 C s
134 -5.436149 5 C s 279 5.191075 10 C s
221 5.085988 8 C s 250 -5.058351 9 C s
76 3.924375 3 C s 196 3.453771 7 C s
225 -3.288338 8 C s 275 3.242615 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750577D+01
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.385828 4 O s 101 5.182247 4 O s
97 -4.359086 4 O s 80 3.173029 3 C s
96 2.717210 4 O s 124 -2.584359 4 O dzz
119 -2.561959 4 O dxx 122 -2.553359 4 O dyy
254 -2.449217 9 C s 51 2.420547 2 C s
Vector 355 Occ=0.000000D+00 E= 2.212351D+02
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979145 1 Cl s 3 -1.766758 1 Cl s
1 -1.555303 1 Cl s 6 1.226087 1 Cl s
5 1.081982 1 Cl s 4 0.775680 1 Cl s
26 -0.624927 1 Cl dxx 29 -0.624984 1 Cl dyy
31 -0.624780 1 Cl dzz 51 -0.596790 2 C s
center of mass
--------------
x = -0.10880093 y = -0.00181604 z = -0.02054720
moments of inertia (a.u.)
------------------
1115.641805052369 -702.261953620429 325.143946754120
-702.261953620429 2327.798855897127 7.275646430303
325.143946754120 7.275646430303 3170.344833620311
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.892335 -0.260471 -0.260471 -1.371393
1 0 1 0 -2.882592 -1.430727 -1.430727 -0.021137
1 0 0 1 0.975903 0.388460 0.388460 0.198983
2 2 0 0 -77.246684 -611.331048 -611.331048 1145.415412
2 1 1 0 -12.964460 -178.809857 -178.809857 344.655255
2 1 0 1 1.970682 92.887066 92.887066 -183.803449
2 0 2 0 -70.143316 -289.777007 -289.777007 509.410698
2 0 1 1 1.596437 4.652983 4.652983 -7.709530
2 0 0 2 -52.468509 -66.662908 -66.662908 80.857308
Line search:
step= 1.00 grad=-5.8D-05 hess= 1.3D-05 energy= -844.005563 mode=downhill
new step= 2.24 predicted energy= -844.005582
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 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39412695 -1.80496101 -0.16750933
2 C 6.0000 -1.57968359 -0.73144897 1.08416527
3 C 6.0000 -0.99147389 0.53563294 0.44043066
4 O 8.0000 -1.73173059 1.50939722 0.37883993
5 C 6.0000 0.41901966 0.53628255 0.04073971
6 C 6.0000 1.10905614 1.76713147 -0.09021233
7 C 6.0000 2.45740492 1.89499880 -0.46808385
8 C 6.0000 3.08623090 0.65185078 -0.68119143
9 C 6.0000 2.46988417 -0.59698494 -0.49401930
10 C 6.0000 1.13326526 -0.66324264 -0.14315175
11 H 1.0000 -0.84624925 -1.36156529 1.57111700
12 H 1.0000 -2.37301261 -0.44044398 1.76108917
13 H 1.0000 0.53042145 2.65319174 0.15682282
14 H 1.0000 4.11974159 0.63251464 -1.03148864
15 H 1.0000 3.02392910 -1.51734917 -0.66621433
16 H 1.0000 0.64397381 -1.62411885 -0.06075828
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.6420302442
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5740989868 0.1859297231 0.0863424068
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11799E-06
Largest S eigenvalue : 4.71071E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 2.72D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 2640.7
Time prior to 1st pass: 2640.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0054497554 -1.37D+03 3.21D-04 6.81D-04 2667.6
d= 0,ls=0.0,diis 2 -844.0055779149 -1.28D-04 1.41D-04 1.63D-05 2694.4
d= 0,ls=0.0,diis 3 -844.0055780268 -1.12D-07 7.80D-05 2.52D-05 2721.3
d= 0,ls=0.0,diis 4 -844.0055812592 -3.23D-06 3.93D-05 3.38D-06 2748.2
d= 0,ls=0.0,diis 5 -844.0055817384 -4.79D-07 7.40D-06 5.00D-07 2775.0
Total DFT energy = -844.005581738383
One electron energy = -2219.878993309530
Coulomb energy = 927.906453957489
Exchange-Corr. energy = -82.675072630571
Nuclear repulsion energy = 530.642030244228
Numeric. integr. density = 79.999954859308
Total iterative time = 134.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014417D+02
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898777D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552672 4 O s 97 0.463359 4 O s
105 0.041030 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013810D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565231 3 C s 68 0.452963 3 C s
76 0.065780 3 C s 72 0.031244 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012683D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453222 2 C s
47 0.072246 2 C s 43 0.027516 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003791D+01
MO Center= 4.8D-01, 4.3D-01, 2.4D-02, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.539507 5 C s 126 0.432054 5 C s
270 0.168223 10 C s 271 0.134744 10 C s
134 0.052317 5 C s 130 0.034296 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003699D+01
MO Center= 1.1D+00, -5.6D-01, -1.3D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.539046 10 C s 271 0.431807 10 C s
125 -0.168389 5 C s 126 -0.134894 5 C s
279 0.044689 10 C s 196 -0.041425 7 C s
275 0.035782 10 C s 225 0.027299 8 C s
Vector 7 Occ=2.000000D+00 E=-1.002964D+01
MO Center= 2.5D+00, -6.0D-01, -4.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564550 9 C s 242 0.452376 9 C s
250 0.059187 9 C s 225 0.035908 8 C s
246 0.033953 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001675D+01
MO Center= 3.1D+00, 6.5D-01, -6.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565059 8 C s 213 0.452830 8 C s
221 0.066170 8 C s 225 -0.056024 8 C s
217 0.031583 8 C s 196 0.025046 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001338D+01
MO Center= 1.1D+00, 1.8D+00, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565155 6 C s 155 0.452842 6 C s
163 0.056926 6 C s 159 0.034359 6 C s
167 -0.027345 6 C s 254 -0.026654 9 C s
Vector 10 Occ=2.000000D+00 E=-9.961950D+00
MO Center= 2.5D+00, 1.9D+00, -4.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565171 7 C s 184 0.453263 7 C s
196 -0.058847 7 C s 192 0.044827 7 C s
188 0.037704 7 C s 254 0.033959 9 C s
225 0.028187 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355523D+00
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500766 1 Cl s
2 -0.327285 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119867D+00
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.826183 1 Cl pz 8 0.728735 1 Cl py
7 0.554846 1 Cl px 12 0.223407 1 Cl pz
11 0.197059 1 Cl py 10 0.150038 1 Cl px
15 0.035499 1 Cl pz 14 0.031298 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.110362D+00
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.909839 1 Cl pz 8 -0.741430 1 Cl py
7 -0.381014 1 Cl px 12 0.245947 1 Cl pz
11 -0.200425 1 Cl py 10 -0.102998 1 Cl px
15 0.038424 1 Cl pz 14 -0.031297 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.110220D+00
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.034141 1 Cl px 8 -0.664464 1 Cl py
10 0.279549 1 Cl px 11 -0.179617 1 Cl py
9 -0.108410 1 Cl pz 13 0.043648 1 Cl px
12 -0.029306 1 Cl pz 14 -0.028050 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.146490D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473435 4 O s 105 0.326008 4 O s
72 0.218168 3 C s 97 -0.162429 4 O s
96 -0.105432 4 O s 76 0.098618 3 C s
68 -0.097121 3 C s 103 -0.089913 4 O py
74 0.074829 3 C py 43 0.067825 2 C s
Vector 16 Occ=2.000000D+00 E=-7.463546D-01
MO Center= -2.1D+00, -1.4D+00, 2.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584466 1 Cl s 4 -0.327142 1 Cl s
43 0.251327 2 C s 6 0.221938 1 Cl s
3 -0.181558 1 Cl s 2 0.088900 1 Cl s
39 -0.088126 2 C s 101 -0.084343 4 O s
22 0.077421 1 Cl s 105 -0.070397 4 O s
Vector 17 Occ=2.000000D+00 E=-6.999944D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.256485 10 C s 130 0.251525 5 C s
246 0.210508 9 C s 159 0.174852 6 C s
217 0.166159 8 C s 5 -0.113540 1 Cl s
188 0.111538 7 C s 134 0.098410 5 C s
126 -0.094741 5 C s 271 -0.094563 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190802D-01
MO Center= 2.3D-01, -1.2D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.263031 1 Cl s 43 -0.206590 2 C s
246 0.204275 9 C s 72 -0.201710 3 C s
217 0.196061 8 C s 130 -0.182047 5 C s
4 -0.147266 1 Cl s 101 0.138223 4 O s
6 0.124675 1 Cl s 105 0.119044 4 O s
Vector 19 Occ=2.000000D+00 E=-5.867853D-01
MO Center= 3.8D-01, 1.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.252948 6 C s 43 -0.236836 2 C s
5 0.224505 1 Cl s 246 -0.207008 9 C s
130 0.174161 5 C s 4 -0.124906 1 Cl s
6 0.108016 1 Cl s 275 -0.105774 10 C s
163 0.102953 6 C s 51 0.099119 2 C s
Vector 20 Occ=2.000000D+00 E=-5.716842D-01
MO Center= 1.0D+00, 2.2D-01, -6.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.249955 10 C s 188 0.230000 7 C s
217 0.211243 8 C s 43 0.208781 2 C s
5 -0.166489 1 Cl s 159 0.154594 6 C s
279 -0.108715 10 C s 130 -0.095953 5 C s
4 0.092588 1 Cl s 271 0.092684 10 C s
Vector 21 Occ=2.000000D+00 E=-4.817655D-01
MO Center= 6.5D-01, 3.4D-01, 5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.244822 3 C s 217 0.211436 8 C s
159 -0.175970 6 C s 275 -0.148657 10 C s
43 -0.130351 2 C s 131 -0.125710 5 C px
101 -0.115790 4 O s 105 -0.109336 4 O s
73 0.095957 3 C px 76 0.094138 3 C s
Vector 22 Occ=2.000000D+00 E=-4.399590D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234513 9 C s 188 -0.194930 7 C s
159 0.164486 6 C s 275 -0.162704 10 C s
132 0.138514 5 C py 219 -0.119698 8 C py
340 0.116182 15 H s 250 0.107571 9 C s
217 -0.102306 8 C s 128 0.097448 5 C py
Vector 23 Occ=2.000000D+00 E=-4.021413D-01
MO Center= -3.4D-02, 2.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.217886 3 C s 130 -0.172589 5 C s
51 -0.171379 2 C s 188 0.147270 7 C s
105 -0.145140 4 O s 101 -0.140747 4 O s
45 0.137193 2 C py 76 0.120498 3 C s
217 -0.113084 8 C s 103 -0.104195 4 O py
Vector 24 Occ=2.000000D+00 E=-3.805658D-01
MO Center= -1.2D-01, -3.0D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -0.139572 10 C py 196 0.137554 7 C s
45 -0.133978 2 C py 300 0.127987 11 H s
350 0.125560 16 H s 44 0.123865 2 C px
167 -0.123744 6 C s 51 0.120619 2 C s
254 -0.105891 9 C s 131 -0.104736 5 C px
Vector 25 Occ=2.000000D+00 E=-3.398454D-01
MO Center= 7.1D-02, -3.3D-01, 3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.183062 2 C px 310 -0.144708 12 H s
40 0.128747 2 C px 48 0.122333 2 C px
350 -0.116580 16 H s 309 -0.113843 12 H s
330 -0.111820 14 H s 16 0.106482 1 Cl px
218 -0.105135 8 C px 277 0.102914 10 C py
Vector 26 Occ=2.000000D+00 E=-3.307008D-01
MO Center= -7.1D-01, 1.2D-02, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.178551 1 Cl py 46 -0.170977 2 C pz
102 -0.152690 4 O px 51 -0.139602 2 C s
74 -0.136728 3 C py 50 -0.128815 2 C pz
196 -0.126893 7 C s 105 0.123262 4 O s
106 -0.118390 4 O px 8 -0.116008 1 Cl py
Vector 27 Occ=2.000000D+00 E=-3.237380D-01
MO Center= -1.3D+00, -2.3D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.211225 1 Cl pz 17 0.170377 1 Cl py
75 -0.144565 3 C pz 6 -0.143404 1 Cl s
9 -0.136517 1 Cl pz 45 -0.129373 2 C py
16 0.115205 1 Cl px 102 0.115262 4 O px
8 -0.110942 1 Cl py 44 -0.108847 2 C px
Vector 28 Occ=2.000000D+00 E=-3.012985D-01
MO Center= -4.8D-02, 5.9D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.193283 4 O py 105 0.179371 4 O s
73 0.170614 3 C px 188 0.143050 7 C s
99 0.137128 4 O py 107 0.131665 4 O py
101 0.121046 4 O s 69 0.118554 3 C px
131 -0.114164 5 C px 51 0.095924 2 C s
Vector 29 Occ=2.000000D+00 E=-2.784552D-01
MO Center= 9.5D-01, 2.8D-01, -9.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175907 9 C px 276 -0.170295 10 C px
225 -0.139988 8 C s 103 -0.138933 4 O py
243 0.125146 9 C px 160 0.123889 6 C px
132 -0.120920 5 C py 272 -0.120014 10 C px
340 0.106923 15 H s 189 -0.104647 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729481D-01
MO Center= 1.6D+00, 5.4D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.203155 9 C py 161 0.191528 6 C py
219 -0.146450 8 C py 244 0.141325 9 C py
157 0.133203 6 C py 340 -0.127484 15 H s
252 0.119367 9 C py 132 -0.110862 5 C py
320 0.108580 13 H s 131 -0.104532 5 C px
Vector 31 Occ=2.000000D+00 E=-2.546787D-01
MO Center= -1.0D+00, 3.5D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.258851 2 C s 104 -0.232422 4 O pz
18 -0.201352 1 Cl pz 108 -0.197596 4 O pz
75 -0.163650 3 C pz 100 -0.158748 4 O pz
9 0.128175 1 Cl pz 21 -0.116647 1 Cl pz
79 -0.111144 3 C pz 71 -0.110465 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342745D-01
MO Center= 1.5D+00, 7.3D-02, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180415 10 C py 218 0.145151 8 C px
132 -0.143962 5 C py 350 -0.144051 16 H s
161 0.137124 6 C py 273 0.126691 10 C py
330 0.126120 14 H s 349 -0.124152 16 H s
281 0.120129 10 C py 351 -0.106496 16 H s
Vector 33 Occ=2.000000D+00 E=-2.095775D-01
MO Center= 3.3D-01, -1.8D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.219171 1 Cl px 17 -0.159953 1 Cl py
278 -0.155267 10 C pz 19 0.150580 1 Cl px
249 -0.138899 9 C pz 7 -0.137177 1 Cl px
196 0.130834 7 C s 104 0.121463 4 O pz
133 -0.118427 5 C pz 282 -0.118637 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.071586D-01
MO Center= -2.1D+00, -1.3D+00, -4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.375307 3 C s 18 0.369337 1 Cl pz
17 -0.335709 1 Cl py 51 -0.310493 2 C s
254 -0.290823 9 C s 21 0.255841 1 Cl pz
82 -0.238148 3 C py 9 -0.230036 1 Cl pz
284 0.231099 10 C px 20 -0.227434 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.987827D-01
MO Center= -1.4D+00, -1.1D+00, -4.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.399324 1 Cl px 284 0.381847 10 C px
80 0.328417 3 C s 255 0.306516 9 C px
19 0.283038 1 Cl px 254 -0.276931 9 C s
168 -0.265126 6 C px 167 -0.263770 6 C s
196 0.261533 7 C s 225 -0.258791 8 C s
Vector 36 Occ=2.000000D+00 E=-1.788259D-01
MO Center= 2.0D+00, 1.1D+00, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.179651 6 C px 189 -0.167204 7 C px
218 0.158345 8 C px 320 -0.131421 13 H s
156 0.125561 6 C px 185 -0.123149 7 C px
225 -0.121517 8 C s 330 0.120479 14 H s
219 -0.116183 8 C py 214 0.109891 8 C px
Vector 37 Occ=2.000000D+00 E=-1.331459D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269248 4 O px 106 0.259874 4 O px
103 0.203307 4 O py 107 0.194133 4 O py
98 0.186918 4 O px 104 -0.152669 4 O pz
196 0.148847 7 C s 108 -0.145367 4 O pz
99 0.142736 4 O py 77 -0.138899 3 C px
Vector 38 Occ=2.000000D+00 E=-1.049412D-01
MO Center= 1.4D+00, 5.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209807 5 C pz 249 -0.188894 9 C pz
137 0.178948 5 C pz 220 -0.176574 8 C pz
253 -0.171727 9 C pz 162 0.145575 6 C pz
224 -0.142959 8 C pz 104 -0.138005 4 O pz
129 0.137677 5 C pz 108 -0.130620 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.806607D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205089 10 C pz 80 0.202977 3 C s
191 -0.200573 7 C pz 282 0.191421 10 C pz
284 0.178404 10 C px 162 -0.176011 6 C pz
195 -0.156712 7 C pz 166 -0.153967 6 C pz
254 -0.150264 9 C s 255 0.143302 9 C px
Vector 40 Occ=2.000000D+00 E=-7.334075D-03
MO Center= 2.5D+00, 2.0D+00, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.657229 9 C s 80 -0.293992 3 C s
192 0.277580 7 C s 190 0.266226 7 C py
194 0.245896 7 C py 283 0.244273 10 C s
225 -0.240689 8 C s 139 -0.238235 5 C px
188 0.232724 7 C s 196 -0.230200 7 C s
Vector 41 Occ=0.000000D+00 E= 5.488159D-02
MO Center= -8.1D-01, 3.0D-02, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.112661 7 C s 22 -0.940944 1 Cl s
139 -0.711414 5 C px 53 -0.504670 2 C py
225 -0.460418 8 C s 352 0.405748 16 H s
285 0.374690 10 C py 138 -0.369650 5 C s
284 0.349817 10 C px 54 -0.340298 2 C pz
Vector 42 Occ=0.000000D+00 E= 8.553932D-02
MO Center= -1.1D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.560695 2 C s 225 3.765747 8 C s
196 -2.585830 7 C s 312 -2.496114 12 H s
139 2.328080 5 C px 284 -2.254086 10 C px
302 -2.073047 11 H s 342 -1.982699 15 H s
254 1.918756 9 C s 256 -1.761960 9 C py
Vector 43 Occ=0.000000D+00 E= 9.778703D-02
MO Center= 1.8D+00, -2.0D+00, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.049076 5 C px 225 4.792486 8 C s
342 -4.747663 15 H s 80 3.875435 3 C s
255 3.651153 9 C px 138 3.121109 5 C s
167 -3.029968 6 C s 254 -2.800703 9 C s
256 -2.694159 9 C py 312 2.547417 12 H s
Vector 44 Occ=0.000000D+00 E= 1.065371D-01
MO Center= -1.2D+00, -1.4D+00, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.023841 7 C s 22 -3.304638 1 Cl s
51 3.157791 2 C s 352 2.959381 16 H s
284 2.910914 10 C px 254 -2.225319 9 C s
312 2.087745 12 H s 54 -1.779151 2 C pz
285 1.708141 10 C py 140 -1.666061 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158220D-01
MO Center= 1.0D+00, -9.5D-01, 6.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.076841 7 C s 312 -4.017364 12 H s
332 -3.805449 14 H s 352 3.487571 16 H s
302 3.379946 11 H s 285 2.968660 10 C py
226 2.848253 8 C px 52 -2.344984 2 C px
254 -2.351851 9 C s 256 -1.771363 9 C py
Vector 46 Occ=0.000000D+00 E= 1.293978D-01
MO Center= 2.5D+00, -7.5D-01, -3.6D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.152099 3 C s 225 7.991888 8 C s
226 -7.733598 8 C px 332 7.372639 14 H s
138 7.053548 5 C s 51 -6.766832 2 C s
342 -5.656956 15 H s 196 -5.023020 7 C s
254 -5.045752 9 C s 302 4.484056 11 H s
Vector 47 Occ=0.000000D+00 E= 1.326819D-01
MO Center= -1.6D-02, 2.6D+00, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.449294 9 C s 80 -12.625092 3 C s
139 -10.520817 5 C px 322 7.630301 13 H s
284 -7.436833 10 C px 196 -7.340385 7 C s
168 6.169624 6 C px 169 -5.699715 6 C py
140 5.499213 5 C py 81 -5.375042 3 C px
Vector 48 Occ=0.000000D+00 E= 1.421249D-01
MO Center= 1.3D+00, 3.2D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.373081 9 C s 352 -3.395370 16 H s
168 3.360475 6 C px 322 3.278299 13 H s
80 -3.213223 3 C s 225 -3.103267 8 C s
196 -2.938395 7 C s 342 2.617937 15 H s
140 2.597080 5 C py 226 2.405242 8 C px
Vector 49 Occ=0.000000D+00 E= 1.449093D-01
MO Center= 9.5D-01, -7.7D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.369179 16 H s 225 6.614493 8 C s
256 -5.224814 9 C py 302 -4.912804 11 H s
342 -4.904948 15 H s 285 4.716341 10 C py
283 -4.662130 10 C s 168 -3.266040 6 C px
332 3.180737 14 H s 226 -3.132386 8 C px
Vector 50 Occ=0.000000D+00 E= 1.606389D-01
MO Center= -9.1D-01, -1.5D+00, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.387839 8 C s 283 -7.130438 10 C s
256 -5.594722 9 C py 352 5.350029 16 H s
342 -4.358606 15 H s 254 -4.137946 9 C s
285 2.931892 10 C py 22 2.646273 1 Cl s
167 -2.580094 6 C s 139 2.318643 5 C px
Vector 51 Occ=0.000000D+00 E= 1.638658D-01
MO Center= -9.5D-01, -3.3D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.534868 2 C s 80 -9.377097 3 C s
82 6.399443 3 C py 138 -5.440147 5 C s
196 5.269204 7 C s 256 -5.232405 9 C py
283 -5.109951 10 C s 285 4.849059 10 C py
53 4.065484 2 C py 322 -3.972029 13 H s
Vector 52 Occ=0.000000D+00 E= 1.676217D-01
MO Center= -1.6D-01, -7.6D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.688624 8 C s 139 8.500615 5 C px
283 -8.467134 10 C s 51 7.710472 2 C s
254 -7.380855 9 C s 196 -5.956570 7 C s
138 5.601236 5 C s 54 -4.832029 2 C pz
256 -4.681109 9 C py 22 -4.414902 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.773618D-01
MO Center= -1.7D+00, -2.8D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.178797 7 C s 51 -7.305260 2 C s
284 7.135223 10 C px 225 -6.427921 8 C s
168 -5.142932 6 C px 82 -4.699094 3 C py
138 -4.379545 5 C s 139 -4.379085 5 C px
283 4.039794 10 C s 197 -3.593967 7 C px
Vector 54 Occ=0.000000D+00 E= 1.850541D-01
MO Center= 1.9D-04, 2.1D-01, 2.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.615920 7 C s 254 -16.467998 9 C s
80 11.111066 3 C s 284 10.896031 10 C px
140 -10.502965 5 C py 225 -10.295044 8 C s
168 -9.829495 6 C px 255 7.612648 9 C px
283 7.098446 10 C s 197 -5.681411 7 C px
Vector 55 Occ=0.000000D+00 E= 1.893626D-01
MO Center= -3.1D-02, -2.3D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 6.854507 9 C s 80 -4.809930 3 C s
284 -3.427039 10 C px 312 -3.225972 12 H s
139 -3.087102 5 C px 283 2.353117 10 C s
81 -2.058899 3 C px 22 1.921235 1 Cl s
54 1.738879 2 C pz 167 1.732982 6 C s
Vector 56 Occ=0.000000D+00 E= 1.965227D-01
MO Center= 6.2D-02, -5.4D-01, -6.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.284152 5 C px 80 17.787354 3 C s
254 -14.777537 9 C s 196 -14.607654 7 C s
138 14.402010 5 C s 225 13.852515 8 C s
51 11.747452 2 C s 167 -9.632158 6 C s
283 -7.354297 10 C s 285 -7.214419 10 C py
Vector 57 Occ=0.000000D+00 E= 2.042419D-01
MO Center= 1.6D+00, 1.7D-01, 5.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.604074 7 C s 225 -14.540373 8 C s
284 11.834480 10 C px 283 9.357454 10 C s
140 -8.036020 5 C py 254 -8.033695 9 C s
255 7.775170 9 C px 80 7.601420 3 C s
168 -5.591676 6 C px 197 -5.196412 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089005D-01
MO Center= 1.7D+00, -1.2D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.698390 2 C s 139 11.331229 5 C px
167 -9.490334 6 C s 255 8.946620 9 C px
342 -6.011103 15 H s 227 5.653234 8 C py
81 5.618992 3 C px 285 -5.623944 10 C py
225 5.588852 8 C s 140 -5.309762 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130708D-01
MO Center= 4.5D-01, 6.4D-01, 6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.915609 2 C s 139 14.363840 5 C px
167 -11.986081 6 C s 81 10.054633 3 C px
254 -9.579996 9 C s 284 7.391055 10 C px
255 7.167778 9 C px 83 -7.084493 3 C pz
82 5.542284 3 C py 53 5.202110 2 C py
Vector 60 Occ=0.000000D+00 E= 2.169981D-01
MO Center= 3.3D-01, -5.7D-01, 1.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.337331 8 C s 51 -22.842479 2 C s
138 15.803459 5 C s 80 11.868229 3 C s
283 -9.200627 10 C s 256 -9.008738 9 C py
81 -8.719966 3 C px 196 -7.971066 7 C s
226 -6.938161 8 C px 254 -6.618941 9 C s
Vector 61 Occ=0.000000D+00 E= 2.185403D-01
MO Center= -8.7D-01, -3.8D-01, 3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.944615 7 C s 254 -17.202481 9 C s
284 7.875438 10 C px 352 6.945434 16 H s
140 -6.870156 5 C py 283 -5.945178 10 C s
256 -5.180100 9 C py 312 5.199795 12 H s
52 4.763720 2 C px 227 -4.685600 8 C py
Vector 62 Occ=0.000000D+00 E= 2.253584D-01
MO Center= -3.9D-01, 2.7D-02, 8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.779406 10 C s 225 -9.135310 8 C s
256 8.952179 9 C py 284 8.905175 10 C px
227 8.306088 8 C py 255 7.039808 9 C px
312 6.875366 12 H s 51 -5.730264 2 C s
285 -5.597043 10 C py 80 5.552095 3 C s
Vector 63 Occ=0.000000D+00 E= 2.300585D-01
MO Center= 1.0D+00, -1.4D+00, 6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.485862 8 C s 256 -13.019446 9 C py
283 -11.027389 10 C s 285 9.999532 10 C py
80 -9.150635 3 C s 284 -7.346266 10 C px
342 -6.979598 15 H s 302 6.849096 11 H s
51 -6.437452 2 C s 227 -6.169514 8 C py
Vector 64 Occ=0.000000D+00 E= 2.365292D-01
MO Center= 3.8D-02, -5.1D-01, -2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.619088 5 C px 80 13.407307 3 C s
254 -11.608424 9 C s 81 10.644511 3 C px
196 -9.823597 7 C s 285 -9.719515 10 C py
22 9.424026 1 Cl s 167 -8.372731 6 C s
255 8.337518 9 C px 53 8.131846 2 C py
Vector 65 Occ=0.000000D+00 E= 2.441049D-01
MO Center= 1.5D+00, 5.0D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.407810 9 C s 80 -17.819950 3 C s
284 -14.890875 10 C px 196 -14.263060 7 C s
225 10.292243 8 C s 139 -7.498084 5 C px
226 -6.673675 8 C px 51 6.524770 2 C s
352 -6.244575 16 H s 168 5.972567 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465683D-01
MO Center= 1.3D+00, -3.1D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.180682 3 C s 51 17.913540 2 C s
138 -14.395711 5 C s 254 11.004714 9 C s
226 10.653745 8 C px 225 -10.186750 8 C s
196 9.191519 7 C s 255 -7.255974 9 C px
332 -7.059071 14 H s 139 -6.711865 5 C px
Vector 67 Occ=0.000000D+00 E= 2.527023D-01
MO Center= 4.0D-01, 1.8D+00, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 29.904923 9 C s 51 -21.011040 2 C s
139 -19.313186 5 C px 80 -16.802666 3 C s
225 -15.476739 8 C s 167 14.566470 6 C s
168 13.310357 6 C px 196 -13.262649 7 C s
140 11.420205 5 C py 283 10.841442 10 C s
Vector 68 Occ=0.000000D+00 E= 2.584347D-01
MO Center= 1.8D+00, 1.1D+00, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.576596 2 C s 168 21.365121 6 C px
225 -19.869697 8 C s 81 17.188578 3 C px
197 15.972035 7 C px 82 14.587764 3 C py
196 -12.589529 7 C s 169 12.304460 6 C py
198 -9.652706 7 C py 227 -9.647582 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618425D-01
MO Center= 1.5D+00, 5.5D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.957223 7 C s 168 -5.476102 6 C px
254 -5.449323 9 C s 167 -4.642748 6 C s
284 4.574219 10 C px 228 -3.803901 8 C pz
199 3.682936 7 C pz 197 -3.430039 7 C px
140 -3.197071 5 C py 51 2.954396 2 C s
Vector 70 Occ=0.000000D+00 E= 2.661561D-01
MO Center= 9.1D-01, 3.8D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.544222 9 C s 285 5.826983 10 C py
225 -5.792634 8 C s 80 -5.627534 3 C s
352 5.317244 16 H s 196 -3.634838 7 C s
139 -3.496841 5 C px 168 3.491914 6 C px
342 -3.352957 15 H s 52 -3.053896 2 C px
Vector 71 Occ=0.000000D+00 E= 2.697423D-01
MO Center= 9.5D-01, 1.0D+00, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.810027 5 C px 254 -7.759333 9 C s
169 7.711608 6 C py 322 -6.726728 13 H s
22 6.159050 1 Cl s 82 5.316294 3 C py
140 -4.976102 5 C py 227 -4.017958 8 C py
197 3.961720 7 C px 80 3.716229 3 C s
Vector 72 Occ=0.000000D+00 E= 2.749785D-01
MO Center= 8.2D-01, 3.4D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.690156 3 C s 284 7.498353 10 C px
51 -6.827825 2 C s 225 -5.232632 8 C s
196 5.118251 7 C s 254 -4.982265 9 C s
82 -4.859310 3 C py 283 4.235253 10 C s
140 -4.063300 5 C py 141 -4.052764 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.789885D-01
MO Center= 1.9D+00, 3.7D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.485606 8 C s 51 -18.763541 2 C s
197 -10.342145 7 C px 168 -9.644731 6 C px
81 -9.585500 3 C px 82 -8.274665 3 C py
352 -8.050909 16 H s 255 -7.212855 9 C px
342 5.607911 15 H s 198 5.391230 7 C py
Vector 74 Occ=0.000000D+00 E= 2.858213D-01
MO Center= 1.3D+00, -5.2D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.407595 3 C s 254 -12.815844 9 C s
227 -11.232114 8 C py 168 9.046760 6 C px
51 -8.855641 2 C s 285 -8.413471 10 C py
352 -8.302709 16 H s 138 8.056852 5 C s
167 7.046057 6 C s 255 -6.588970 9 C px
Vector 75 Occ=0.000000D+00 E= 2.920981D-01
MO Center= 7.3D-01, 3.6D-01, -3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.941864 7 C s 227 -14.930108 8 C py
225 13.839849 8 C s 255 -12.681633 9 C px
283 -12.686749 10 C s 284 -12.589573 10 C px
80 -12.032603 3 C s 51 11.608401 2 C s
256 -8.741604 9 C py 254 -7.793101 9 C s
Vector 76 Occ=0.000000D+00 E= 2.991703D-01
MO Center= 6.1D-01, 8.1D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.632963 2 C s 225 -17.021722 8 C s
283 8.452147 10 C s 254 8.216399 9 C s
22 -7.950480 1 Cl s 256 5.934205 9 C py
83 -5.655866 3 C pz 140 5.406694 5 C py
138 -5.286515 5 C s 196 -4.361755 7 C s
Vector 77 Occ=0.000000D+00 E= 3.095763D-01
MO Center= 4.0D-01, 1.8D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 31.690131 9 C s 51 -28.386995 2 C s
283 19.089478 10 C s 139 -18.090618 5 C px
225 -17.190068 8 C s 81 -16.751227 3 C px
227 15.366405 8 C py 285 12.959504 10 C py
80 -11.305412 3 C s 352 9.637212 16 H s
Vector 78 Occ=0.000000D+00 E= 3.157070D-01
MO Center= 2.3D-01, 5.0D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.747908 3 C s 225 -27.603427 8 C s
196 -25.669078 7 C s 283 15.662228 10 C s
138 15.250052 5 C s 256 13.477291 9 C py
22 -13.258231 1 Cl s 140 12.409892 5 C py
82 -11.826559 3 C py 285 -10.116301 10 C py
Vector 79 Occ=0.000000D+00 E= 3.230756D-01
MO Center= 1.3D-01, -2.7D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.635168 2 C s 254 37.063125 9 C s
80 -34.475109 3 C s 225 -29.359469 8 C s
138 -22.991195 5 C s 140 16.211009 5 C py
283 13.218910 10 C s 168 12.624629 6 C px
226 10.420463 8 C px 139 -9.647295 5 C px
Vector 80 Occ=0.000000D+00 E= 3.274573D-01
MO Center= 1.2D+00, 9.7D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.196658 8 C s 51 47.074135 2 C s
196 -46.613609 7 C s 283 -33.852357 10 C s
167 -29.581334 6 C s 82 18.360408 3 C py
81 17.702288 3 C px 139 14.427638 5 C px
198 11.657584 7 C py 54 -10.804917 2 C pz
Vector 81 Occ=0.000000D+00 E= 3.344982D-01
MO Center= 1.4D+00, 7.3D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 53.225352 9 C s 196 -45.699401 7 C s
227 37.386888 8 C py 283 36.191985 10 C s
225 -27.354364 8 C s 256 22.417638 9 C py
255 21.297940 9 C px 197 -12.501263 7 C px
139 -10.320712 5 C px 198 9.416817 7 C py
Vector 82 Occ=0.000000D+00 E= 3.391848D-01
MO Center= 6.8D-01, 1.6D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.149442 3 C s 227 27.434609 8 C py
167 -26.777502 6 C s 255 26.382063 9 C px
139 23.049564 5 C px 196 -17.679628 7 C s
284 16.219100 10 C px 138 15.326003 5 C s
197 -14.723924 7 C px 285 -13.574625 10 C py
Vector 83 Occ=0.000000D+00 E= 3.455797D-01
MO Center= 8.8D-01, 2.4D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -39.429215 9 C s 139 36.687038 5 C px
225 31.516145 8 C s 80 26.311217 3 C s
138 25.918234 5 C s 283 -25.401670 10 C s
256 -14.365183 9 C py 51 13.316879 2 C s
227 -12.028683 8 C py 196 -11.252745 7 C s
Vector 84 Occ=0.000000D+00 E= 3.533141D-01
MO Center= 1.4D+00, 2.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -45.183570 8 C py 255 -43.215928 9 C px
167 42.123813 6 C s 80 -36.305994 3 C s
283 -35.396529 10 C s 284 -35.405588 10 C px
139 -29.041477 5 C px 197 28.188558 7 C px
225 23.189224 8 C s 140 21.638891 5 C py
Vector 85 Occ=0.000000D+00 E= 3.614569D-01
MO Center= 1.0D+00, 9.2D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 73.416381 7 C s 225 -47.886912 8 C s
284 46.755410 10 C px 168 -41.941398 6 C px
283 38.495417 10 C s 138 -34.881513 5 C s
167 -33.219292 6 C s 197 -33.101426 7 C px
140 -31.379439 5 C py 255 31.352030 9 C px
Vector 86 Occ=0.000000D+00 E= 3.690589D-01
MO Center= 8.1D-01, 3.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 32.242687 6 C s 227 -30.861494 8 C py
168 25.504926 6 C px 284 -24.677379 10 C px
197 23.693976 7 C px 255 -23.769564 9 C px
283 -19.124317 10 C s 256 -18.267391 9 C py
139 -14.702449 5 C px 198 -14.414146 7 C py
Vector 87 Occ=0.000000D+00 E= 3.824844D-01
MO Center= 7.9D-01, 1.2D+00, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.241767 6 C px 197 46.860347 7 C px
227 -43.355442 8 C py 80 37.895058 3 C s
196 -37.834726 7 C s 169 36.385158 6 C py
254 -35.261782 9 C s 225 -30.481788 8 C s
51 29.504852 2 C s 138 29.462076 5 C s
Vector 88 Occ=0.000000D+00 E= 3.972233D-01
MO Center= -5.8D-01, -2.8D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 73.267849 2 C s 168 28.443389 6 C px
227 -27.927523 8 C py 225 -23.768697 8 C s
197 22.478922 7 C px 255 -20.552617 9 C px
80 -18.565691 3 C s 22 -18.120204 1 Cl s
81 16.812965 3 C px 198 -15.925336 7 C py
Vector 89 Occ=0.000000D+00 E= 4.033854D-01
MO Center= 6.7D-01, -2.9D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 52.075155 7 C s 168 -28.025581 6 C px
138 -23.261210 5 C s 284 22.396579 10 C px
197 -19.999122 7 C px 140 -18.121695 5 C py
167 -14.425568 6 C s 169 -14.005886 6 C py
283 11.729676 10 C s 225 -11.089727 8 C s
Vector 90 Occ=0.000000D+00 E= 4.133980D-01
MO Center= -2.0D-01, 5.1D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.160608 3 C s 196 -15.179020 7 C s
138 11.844921 5 C s 51 -10.895342 2 C s
168 10.816230 6 C px 139 8.361240 5 C px
256 -7.281669 9 C py 81 7.140892 3 C px
255 6.773525 9 C px 342 -6.590927 15 H s
Vector 91 Occ=0.000000D+00 E= 4.161020D-01
MO Center= -1.3D-01, 1.3D+00, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 37.682976 2 C s 80 -22.387554 3 C s
254 19.628067 9 C s 168 19.004774 6 C px
196 -16.183758 7 C s 82 15.262855 3 C py
284 -14.772370 10 C px 256 -12.487225 9 C py
283 -9.676890 10 C s 285 8.939965 10 C py
Vector 92 Occ=0.000000D+00 E= 4.188034D-01
MO Center= 2.5D+00, 3.2D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.601763 3 C s 196 -19.414240 7 C s
254 -18.226859 9 C s 138 18.105997 5 C s
139 16.482169 5 C px 226 -15.940025 8 C px
169 13.980674 6 C py 197 10.466106 7 C px
168 9.929349 6 C px 332 9.893223 14 H s
Vector 93 Occ=0.000000D+00 E= 4.332520D-01
MO Center= -3.8D-01, 9.2D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 29.719130 7 C s 254 -24.903832 9 C s
168 -19.466758 6 C px 225 17.652571 8 C s
140 -16.703094 5 C py 139 15.485336 5 C px
256 -10.882952 9 C py 167 -10.343808 6 C s
283 -9.678899 10 C s 51 9.115580 2 C s
Vector 94 Occ=0.000000D+00 E= 4.428137D-01
MO Center= 1.5D-01, 4.7D-01, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.855010 8 C s 254 -14.656524 9 C s
283 -14.274973 10 C s 82 13.124301 3 C py
51 12.154110 2 C s 256 -11.492320 9 C py
139 10.720666 5 C px 140 -7.840784 5 C py
227 -7.009178 8 C py 167 -6.509284 6 C s
Vector 95 Occ=0.000000D+00 E= 4.533202D-01
MO Center= -8.4D-01, 6.3D-01, -9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.877484 2 C s 139 14.135880 5 C px
167 -13.870954 6 C s 284 13.609789 10 C px
285 -13.236136 10 C py 80 12.875504 3 C s
81 11.954380 3 C px 256 11.235108 9 C py
254 -10.608953 9 C s 83 -8.760483 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.681518D-01
MO Center= -2.6D-01, 4.2D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.572463 6 C px 225 -22.887253 8 C s
51 19.645616 2 C s 254 17.568189 9 C s
196 -16.534253 7 C s 140 14.612323 5 C py
167 12.987887 6 C s 80 -12.107508 3 C s
197 10.984231 7 C px 226 10.714965 8 C px
Vector 97 Occ=0.000000D+00 E= 4.849032D-01
MO Center= -2.1D-01, 6.3D-01, 4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.270102 8 C s 80 -25.905826 3 C s
168 -24.215203 6 C px 196 21.028917 7 C s
167 -14.480277 6 C s 140 -13.219191 5 C py
283 -12.943676 10 C s 138 -12.766396 5 C s
226 -12.814210 8 C px 197 -11.279916 7 C px
Vector 98 Occ=0.000000D+00 E= 4.941199D-01
MO Center= -1.2D+00, -4.9D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.631094 6 C s 168 12.684611 6 C px
51 -11.719457 2 C s 255 -10.087805 9 C px
227 -9.775642 8 C py 197 8.157505 7 C px
285 7.757248 10 C py 139 -7.614297 5 C px
225 -7.563050 8 C s 47 5.934978 2 C s
Vector 99 Occ=0.000000D+00 E= 4.975830D-01
MO Center= 1.4D+00, 1.7D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.011913 2 C s 284 11.724552 10 C px
167 -10.129919 6 C s 225 -8.319285 8 C s
81 8.054154 3 C px 196 7.527590 7 C s
254 -6.537302 9 C s 138 -6.200833 5 C s
169 5.948504 6 C py 140 -5.745342 5 C py
Vector 100 Occ=0.000000D+00 E= 5.091995D-01
MO Center= -7.3D-01, -4.5D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.504872 2 C s 80 10.180431 3 C s
285 -9.584048 10 C py 254 -9.120922 9 C s
81 8.647798 3 C px 352 -7.067933 16 H s
284 6.985705 10 C px 167 -5.891912 6 C s
225 -5.353862 8 C s 256 5.361078 9 C py
Vector 101 Occ=0.000000D+00 E= 5.179760D-01
MO Center= -1.7D+00, -8.4D-01, 2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.989545 3 C s 196 -11.026959 7 C s
167 -10.649257 6 C s 139 9.761912 5 C px
227 9.489141 8 C py 255 9.057813 9 C px
81 7.971662 3 C px 76 6.661767 3 C s
51 6.260711 2 C s 82 6.126918 3 C py
Vector 102 Occ=0.000000D+00 E= 5.283144D-01
MO Center= 2.9D-01, 4.1D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.375189 9 C s 196 -12.720296 7 C s
168 12.541115 6 C px 284 -11.922361 10 C px
139 -11.852872 5 C px 255 -11.756465 9 C px
140 11.556507 5 C py 167 11.483761 6 C s
80 -10.443333 3 C s 227 -8.110891 8 C py
Vector 103 Occ=0.000000D+00 E= 5.419572D-01
MO Center= -5.8D-01, -2.8D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.445273 2 C s 196 12.516799 7 C s
167 -10.103317 6 C s 284 8.300829 10 C px
82 7.683640 3 C py 138 -7.665665 5 C s
140 -7.202742 5 C py 254 -6.996990 9 C s
81 6.747069 3 C px 225 -6.333206 8 C s
Vector 104 Occ=0.000000D+00 E= 5.568041D-01
MO Center= 6.3D-01, -2.8D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.436686 3 C s 254 -22.719718 9 C s
138 21.971305 5 C s 139 18.383101 5 C px
225 16.298424 8 C s 283 -12.869283 10 C s
196 -11.430860 7 C s 169 10.704476 6 C py
256 -8.614234 9 C py 197 8.523858 7 C px
Vector 105 Occ=0.000000D+00 E= 5.600153D-01
MO Center= -1.3D+00, -8.3D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.159180 7 C s 51 13.231491 2 C s
139 11.483712 5 C px 168 10.993215 6 C px
197 8.105504 7 C px 283 -7.856979 10 C s
81 7.644937 3 C px 169 7.405757 6 C py
82 6.822579 3 C py 47 -6.786864 2 C s
Vector 106 Occ=0.000000D+00 E= 5.657206D-01
MO Center= -2.9D-01, -8.5D-02, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.441662 6 C s 140 6.165994 5 C py
82 -5.388943 3 C py 197 5.333235 7 C px
168 4.763844 6 C px 279 4.633334 10 C s
81 -4.559364 3 C px 227 -4.472124 8 C py
163 -4.332425 6 C s 134 4.309732 5 C s
Vector 107 Occ=0.000000D+00 E= 5.798776D-01
MO Center= -4.5D-02, -4.1D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 17.015552 9 C s 80 -10.275141 3 C s
139 -8.724320 5 C px 283 8.601266 10 C s
227 7.902226 8 C py 138 -6.935729 5 C s
134 5.401101 5 C s 197 -5.229372 7 C px
250 -5.078979 9 C s 163 4.608723 6 C s
Vector 108 Occ=0.000000D+00 E= 5.822787D-01
MO Center= 1.7D-02, -3.4D-02, -5.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.003428 2 C s 163 6.214987 6 C s
225 -4.910865 8 C s 168 4.568731 6 C px
196 -3.972618 7 C s 76 3.420609 3 C s
52 3.388114 2 C px 279 -3.399202 10 C s
250 -3.242496 9 C s 82 3.163581 3 C py
Vector 109 Occ=0.000000D+00 E= 5.933420D-01
MO Center= -1.0D+00, -6.6D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.235168 7 C s 139 -10.170071 5 C px
51 -7.599222 2 C s 82 -6.435455 3 C py
168 -6.316646 6 C px 225 -6.307866 8 C s
138 -6.175344 5 C s 284 4.323365 10 C px
81 -3.812840 3 C px 76 -3.754183 3 C s
Vector 110 Occ=0.000000D+00 E= 6.036479D-01
MO Center= 2.1D-01, -5.4D-01, 2.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.660575 1 Cl s 279 5.642447 10 C s
51 -5.109058 2 C s 255 4.931833 9 C px
81 4.354015 3 C px 167 -4.267024 6 C s
76 4.205900 3 C s 53 4.163872 2 C py
352 4.126697 16 H s 254 -4.012237 9 C s
Vector 111 Occ=0.000000D+00 E= 6.129009D-01
MO Center= 1.5D-01, -3.7D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.563903 3 C s 284 19.532579 10 C px
255 16.664920 9 C px 227 14.328629 8 C py
167 -13.982072 6 C s 283 12.753174 10 C s
168 -12.099018 6 C px 254 -11.575158 9 C s
225 -9.953939 8 C s 197 -9.637025 7 C px
Vector 112 Occ=0.000000D+00 E= 6.182286D-01
MO Center= -6.2D-01, -5.6D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -11.841585 10 C s 168 11.606324 6 C px
227 -10.857944 8 C py 255 -9.241445 9 C px
225 8.329818 8 C s 197 8.042066 7 C px
256 -7.385280 9 C py 167 6.508299 6 C s
284 -6.259559 10 C px 196 -5.568064 7 C s
Vector 113 Occ=0.000000D+00 E= 6.242246D-01
MO Center= 4.1D-01, -1.3D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.326887 8 C s 196 -9.305306 7 C s
51 8.873907 2 C s 22 -7.542279 1 Cl s
279 6.173787 10 C s 254 5.626959 9 C s
227 4.184006 8 C py 76 -4.137363 3 C s
138 3.984889 5 C s 140 3.667230 5 C py
Vector 114 Occ=0.000000D+00 E= 6.392555D-01
MO Center= 5.9D-01, -2.0D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 18.520503 10 C s 168 -16.646739 6 C px
196 15.370081 7 C s 227 13.968881 8 C py
51 -13.147324 2 C s 225 -13.058025 8 C s
197 -12.120402 7 C px 256 11.971391 9 C py
255 11.745331 9 C px 284 11.479894 10 C px
Vector 115 Occ=0.000000D+00 E= 6.480842D-01
MO Center= 2.5D-01, 8.4D-02, 7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.449769 3 C s 225 -13.623019 8 C s
283 9.312549 10 C s 254 -7.226089 9 C s
192 6.732397 7 C s 255 6.238916 9 C px
279 -6.213822 10 C s 284 5.837662 10 C px
22 -5.617148 1 Cl s 256 5.525736 9 C py
Vector 116 Occ=0.000000D+00 E= 6.491084D-01
MO Center= 4.7D-01, 3.0D-01, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.890452 6 C s 168 14.521628 6 C px
284 -13.392658 10 C px 254 11.942842 9 C s
139 -11.869900 5 C px 196 -11.626477 7 C s
197 10.453445 7 C px 227 -10.167487 8 C py
255 -9.373395 9 C px 285 8.913910 10 C py
Vector 117 Occ=0.000000D+00 E= 6.626319D-01
MO Center= 9.9D-01, 6.5D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.230680 7 C s 254 -12.866117 9 C s
284 10.976192 10 C px 167 -9.558089 6 C s
80 9.353275 3 C s 140 -8.881044 5 C py
225 -8.139639 8 C s 221 -7.183838 8 C s
256 6.688190 9 C py 168 -6.415495 6 C px
Vector 118 Occ=0.000000D+00 E= 6.744001D-01
MO Center= 8.5D-01, -3.1D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.898040 8 C s 47 7.128276 2 C s
254 6.640777 9 C s 22 -5.982998 1 Cl s
196 -5.066335 7 C s 51 -4.945546 2 C s
139 -4.621784 5 C px 227 4.302055 8 C py
284 -4.111750 10 C px 76 -3.966611 3 C s
Vector 119 Occ=0.000000D+00 E= 6.784392D-01
MO Center= 1.1D+00, 2.9D-01, 9.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.026426 2 C s 168 18.052619 6 C px
196 -16.984556 7 C s 80 -16.543253 3 C s
254 16.279068 9 C s 284 -13.173065 10 C px
140 12.565750 5 C py 227 -11.921881 8 C py
197 11.862182 7 C px 255 -11.456571 9 C px
Vector 120 Occ=0.000000D+00 E= 6.826881D-01
MO Center= -5.7D-02, 1.2D-01, 5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.887223 2 C s 139 11.108438 5 C px
196 -11.141975 7 C s 47 10.397541 2 C s
138 10.007132 5 C s 225 8.792040 8 C s
168 8.382117 6 C px 283 -7.834597 10 C s
169 7.128886 6 C py 284 -6.818732 10 C px
Vector 121 Occ=0.000000D+00 E= 6.869485D-01
MO Center= 4.4D-01, 1.4D-02, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.573193 2 C s 225 -16.415218 8 C s
284 12.436885 10 C px 139 10.683061 5 C px
80 9.715187 3 C s 283 9.675800 10 C s
81 9.245307 3 C px 256 8.923350 9 C py
167 -8.533196 6 C s 285 -7.278896 10 C py
Vector 122 Occ=0.000000D+00 E= 7.042325D-01
MO Center= 1.0D+00, 2.1D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.343262 8 C s 196 -9.840805 7 C s
138 6.619785 5 C s 283 -5.941687 10 C s
284 -5.545473 10 C px 6 4.805773 1 Cl s
22 -3.536258 1 Cl s 250 3.178996 9 C s
139 2.880268 5 C px 47 2.520768 2 C s
Vector 123 Occ=0.000000D+00 E= 7.095250D-01
MO Center= -2.1D-01, -2.2D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.624958 9 C s 80 20.287670 3 C s
284 13.288101 10 C px 196 11.683284 7 C s
51 -9.145841 2 C s 225 -8.792962 8 C s
140 -8.409844 5 C py 139 7.552887 5 C px
255 7.583414 9 C px 6 6.486746 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199753D-01
MO Center= 1.1D+00, 9.9D-01, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.657408 8 C s 196 -9.900041 7 C s
284 -7.527595 10 C px 283 -5.949435 10 C s
51 -5.439741 2 C s 138 4.703146 5 C s
254 4.158985 9 C s 255 -3.628198 9 C px
80 -3.593693 3 C s 256 -3.449611 9 C py
Vector 125 Occ=0.000000D+00 E= 7.248860D-01
MO Center= 9.8D-01, 3.4D-02, -4.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 8.113507 3 C s 227 -4.410157 8 C py
283 -4.165091 10 C s 279 3.932642 10 C s
6 -3.737724 1 Cl s 255 -3.739011 9 C px
80 -3.499689 3 C s 47 -3.218328 2 C s
51 3.160945 2 C s 256 -3.124688 9 C py
Vector 126 Occ=0.000000D+00 E= 7.295719D-01
MO Center= 2.0D+00, 1.2D+00, -2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.468814 2 C s 225 -16.403316 8 C s
192 -9.648405 7 C s 255 9.116786 9 C px
82 8.797872 3 C py 81 8.528749 3 C px
76 -7.990793 3 C s 283 7.458943 10 C s
140 -6.279445 5 C py 227 6.173243 8 C py
Vector 127 Occ=0.000000D+00 E= 7.478609D-01
MO Center= 1.0D-01, -6.1D-01, 5.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.252465 2 C s 80 -17.737050 3 C s
284 -14.841821 10 C px 255 -14.052491 9 C px
76 -12.556663 3 C s 227 -12.511866 8 C py
168 11.890947 6 C px 254 10.269358 9 C s
197 9.749161 7 C px 140 9.631105 5 C py
Vector 128 Occ=0.000000D+00 E= 7.573057D-01
MO Center= 7.7D-01, 5.7D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.638826 2 C s 80 10.652733 3 C s
168 10.145537 6 C px 196 -8.924381 7 C s
81 8.399553 3 C px 279 8.330457 10 C s
225 -8.007590 8 C s 254 -7.836150 9 C s
250 -7.452077 9 C s 163 7.187200 6 C s
Vector 129 Occ=0.000000D+00 E= 7.679742D-01
MO Center= 1.2D+00, 1.7D-01, -9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.321006 2 C s 80 -15.287704 3 C s
196 14.646013 7 C s 225 -14.543893 8 C s
227 -13.913539 8 C py 138 -12.676302 5 C s
255 -11.887582 9 C px 167 10.967817 6 C s
139 -10.378547 5 C px 197 8.773822 7 C px
Vector 130 Occ=0.000000D+00 E= 7.700095D-01
MO Center= 1.1D+00, 2.5D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.915631 3 C s 51 -12.600822 2 C s
225 -11.811322 8 C s 284 8.744832 10 C px
256 7.187116 9 C py 254 -6.962836 9 C s
283 6.502339 10 C s 250 -6.394232 9 C s
138 5.023006 5 C s 285 -4.340603 10 C py
Vector 131 Occ=0.000000D+00 E= 7.802840D-01
MO Center= 6.1D-01, 7.3D-02, -4.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.436909 3 C s 139 16.526569 5 C px
254 -14.980678 9 C s 51 14.887065 2 C s
196 -11.437618 7 C s 285 -11.056019 10 C py
138 10.431133 5 C s 163 9.348676 6 C s
167 -8.555545 6 C s 81 8.416962 3 C px
Vector 132 Occ=0.000000D+00 E= 7.856856D-01
MO Center= 2.0D+00, 3.0D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.536379 8 C s 51 -17.798063 2 C s
221 -17.143416 8 C s 196 -16.110462 7 C s
284 -13.665184 10 C px 283 -11.661025 10 C s
226 -10.681069 8 C px 250 10.527217 9 C s
254 9.479767 9 C s 138 8.715923 5 C s
Vector 133 Occ=0.000000D+00 E= 7.934840D-01
MO Center= 1.6D+00, 7.4D-02, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 30.849487 8 C s 283 -21.612668 10 C s
254 -21.499531 9 C s 221 -14.482429 8 C s
138 14.310349 5 C s 139 13.508546 5 C px
80 12.627888 3 C s 250 11.124874 9 C s
256 -10.422249 9 C py 134 -8.489468 5 C s
Vector 134 Occ=0.000000D+00 E= 8.016133D-01
MO Center= 1.0D+00, -4.5D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 35.923982 7 C s 51 -18.917184 2 C s
139 -18.707047 5 C px 225 -17.722140 8 C s
138 -14.256597 5 C s 192 -12.523622 7 C s
167 10.593176 6 C s 168 -9.851689 6 C px
163 9.710904 6 C s 283 9.148239 10 C s
Vector 135 Occ=0.000000D+00 E= 8.095507D-01
MO Center= -2.5D-01, -3.2D-02, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.224435 2 C s 196 10.904285 7 C s
138 -10.427165 5 C s 80 -10.124043 3 C s
22 -7.509050 1 Cl s 167 -6.889668 6 C s
54 -5.530759 2 C pz 221 5.339584 8 C s
168 -5.258309 6 C px 301 -4.466407 11 H s
Vector 136 Occ=0.000000D+00 E= 8.117033D-01
MO Center= 1.2D+00, 5.5D-02, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.723348 2 C s 196 25.631722 7 C s
254 -14.932554 9 C s 138 -12.148508 5 C s
82 9.026223 3 C py 140 -8.860306 5 C py
226 8.690651 8 C px 285 8.618266 10 C py
167 -8.538107 6 C s 284 7.889203 10 C px
Vector 137 Occ=0.000000D+00 E= 8.207169D-01
MO Center= 1.3D+00, 5.9D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.479935 9 C s 225 -19.358359 8 C s
196 -16.146394 7 C s 168 15.181632 6 C px
139 -13.912272 5 C px 140 12.701307 5 C py
167 11.097272 6 C s 256 10.067968 9 C py
283 9.650688 10 C s 250 -9.236917 9 C s
Vector 138 Occ=0.000000D+00 E= 8.278406D-01
MO Center= 1.3D+00, 7.7D-01, -1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.001153 9 C s 225 -7.314959 8 C s
80 -6.805993 3 C s 139 -6.120627 5 C px
163 -5.592677 6 C s 283 5.532705 10 C s
226 5.496894 8 C px 138 -5.395747 5 C s
250 -4.854665 9 C s 169 -4.392692 6 C py
Vector 139 Occ=0.000000D+00 E= 8.304735D-01
MO Center= 1.2D+00, 1.2D+00, -1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.560721 8 C s 254 -17.998188 9 C s
168 -15.355269 6 C px 139 13.613147 5 C px
167 -13.428272 6 C s 80 13.076532 3 C s
140 -11.192719 5 C py 226 -9.567656 8 C px
283 -8.637160 10 C s 192 8.399086 7 C s
Vector 140 Occ=0.000000D+00 E= 8.402079D-01
MO Center= 6.6D-01, 1.4D-01, 2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.396433 9 C s 80 -15.523695 3 C s
196 -11.569925 7 C s 139 -11.279327 5 C px
140 9.581647 5 C py 134 9.082747 5 C s
284 -8.250446 10 C px 168 8.006988 6 C px
51 7.941675 2 C s 138 -6.110298 5 C s
Vector 141 Occ=0.000000D+00 E= 8.521081D-01
MO Center= 4.3D-01, 1.6D-01, -2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.622868 3 C s 51 13.416331 2 C s
134 -11.382778 5 C s 256 10.271273 9 C py
250 -8.720355 9 C s 279 7.938119 10 C s
225 -7.603470 8 C s 283 7.089955 10 C s
163 6.357170 6 C s 284 6.203779 10 C px
Vector 142 Occ=0.000000D+00 E= 8.537470D-01
MO Center= 1.1D+00, 3.7D-01, -4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.589251 9 C s 196 -11.243650 7 C s
225 -9.589905 8 C s 168 8.610191 6 C px
139 -7.308684 5 C px 167 6.961559 6 C s
283 6.512239 10 C s 80 -6.230788 3 C s
140 5.552977 5 C py 47 4.774623 2 C s
Vector 143 Occ=0.000000D+00 E= 8.705627D-01
MO Center= 7.8D-01, 1.6D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.411860 5 C s 80 -6.403451 3 C s
192 -5.667907 7 C s 225 5.546072 8 C s
221 -4.775468 8 C s 196 4.364997 7 C s
81 -3.654320 3 C px 281 -3.456095 10 C py
139 -3.217250 5 C px 255 -3.155469 9 C px
Vector 144 Occ=0.000000D+00 E= 8.771576D-01
MO Center= 7.3D-01, 3.8D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.351220 7 C s 163 -8.006282 6 C s
51 -7.310189 2 C s 254 -6.386886 9 C s
225 -6.088875 8 C s 76 5.482188 3 C s
284 4.653775 10 C px 279 4.567240 10 C s
80 4.331443 3 C s 82 -3.748337 3 C py
Vector 145 Occ=0.000000D+00 E= 8.862114D-01
MO Center= 5.1D-01, 5.3D-01, 1.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.078088 3 C s 138 8.276598 5 C s
279 8.129695 10 C s 196 -7.179046 7 C s
163 -6.165123 6 C s 168 5.803528 6 C px
254 -5.819402 9 C s 197 5.394140 7 C px
109 -4.264752 4 O s 225 -4.200254 8 C s
Vector 146 Occ=0.000000D+00 E= 9.105440D-01
MO Center= 6.9D-01, 2.9D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.724690 7 C s 254 -4.329228 9 C s
139 3.807779 5 C px 80 3.720008 3 C s
163 -3.626254 6 C s 279 -3.637151 10 C s
250 3.041971 9 C s 6 -2.963998 1 Cl s
284 2.965225 10 C px 168 -2.797941 6 C px
Vector 147 Occ=0.000000D+00 E= 9.229486D-01
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 15.712596 6 C s 192 -15.076403 7 C s
279 14.787918 10 C s 250 -13.998492 9 C s
134 -13.092791 5 C s 221 12.184897 8 C s
227 8.542832 8 C py 254 7.935911 9 C s
255 6.807040 9 C px 225 -6.191633 8 C s
Vector 148 Occ=0.000000D+00 E= 9.373478D-01
MO Center= 2.4D-01, 5.7D-02, -8.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.550502 6 C s 192 -13.356548 7 C s
80 -7.967920 3 C s 51 6.747322 2 C s
139 -6.397531 5 C px 221 5.918711 8 C s
134 -5.715321 5 C s 227 -5.532713 8 C py
168 5.442277 6 C px 255 -5.430152 9 C px
Vector 149 Occ=0.000000D+00 E= 9.601073D-01
MO Center= 1.3D+00, 1.9D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.651658 3 C s 196 -11.439668 7 C s
139 10.563596 5 C px 47 -8.972352 2 C s
192 7.315155 7 C s 284 6.981784 10 C px
138 6.909309 5 C s 255 6.698445 9 C px
227 6.196338 8 C py 167 -5.768050 6 C s
Vector 150 Occ=0.000000D+00 E= 9.633372D-01
MO Center= 1.5D-01, -7.6D-02, 3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.363818 2 C s 227 -8.175778 8 C py
283 -8.161470 10 C s 284 -7.075137 10 C px
225 6.741477 8 C s 255 -6.766445 9 C px
80 -6.161070 3 C s 197 5.457882 7 C px
163 -5.331252 6 C s 256 -4.991331 9 C py
Vector 151 Occ=0.000000D+00 E= 9.715968D-01
MO Center= 1.0D+00, 7.1D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 13.652283 6 C px 47 -11.949985 2 C s
227 -11.772899 8 C py 197 11.518490 7 C px
51 10.240050 2 C s 225 -8.802567 8 C s
167 8.658387 6 C s 165 -7.617490 6 C py
254 -6.880270 9 C s 169 6.492392 6 C py
Vector 152 Occ=0.000000D+00 E= 9.910773D-01
MO Center= 6.3D-01, -2.1D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.594493 10 C s 168 -6.523952 6 C px
51 -6.065215 2 C s 225 -5.920205 8 C s
196 5.817596 7 C s 227 5.239309 8 C py
256 4.587736 9 C py 82 -4.564037 3 C py
197 -4.515689 7 C px 284 4.185401 10 C px
Vector 153 Occ=0.000000D+00 E= 1.010623D+00
MO Center= 5.7D-01, 7.7D-02, -2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.627923 8 C s 134 4.455680 5 C s
279 -3.760604 10 C s 80 -2.994564 3 C s
196 2.513768 7 C s 283 -2.312049 10 C s
81 -2.276188 3 C px 168 -2.245691 6 C px
284 -2.250718 10 C px 221 -2.204697 8 C s
Vector 154 Occ=0.000000D+00 E= 1.018840D+00
MO Center= 4.7D-01, 1.8D-01, 2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.000892 5 C py 163 -10.495789 6 C s
284 9.310550 10 C px 280 -8.513983 10 C px
167 -8.378426 6 C s 168 -8.221525 6 C px
227 7.698679 8 C py 255 7.422884 9 C px
47 -7.169420 2 C s 80 6.914455 3 C s
Vector 155 Occ=0.000000D+00 E= 1.034609D+00
MO Center= 6.2D-01, 3.4D-01, 8.3D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.721920 2 C s 192 -8.943500 7 C s
279 6.645860 10 C s 51 -6.345160 2 C s
250 -5.700030 9 C s 167 5.386983 6 C s
76 -5.006557 3 C s 221 4.841381 8 C s
284 -4.845340 10 C px 225 4.481240 8 C s
Vector 156 Occ=0.000000D+00 E= 1.074334D+00
MO Center= 5.0D-01, 1.2D-02, 1.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.120886 5 C s 76 -8.810433 3 C s
51 -5.495031 2 C s 225 4.668204 8 C s
77 -4.082741 3 C px 196 -4.068387 7 C s
284 -3.983564 10 C px 254 3.942354 9 C s
163 -3.158110 6 C s 165 2.868464 6 C py
Vector 157 Occ=0.000000D+00 E= 1.087868D+00
MO Center= 2.5D-01, 1.8D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.292379 5 C s 136 -8.313115 5 C py
78 7.624719 3 C py 254 6.872291 9 C s
109 -6.042575 4 O s 139 -5.624220 5 C px
168 -5.205416 6 C px 163 4.983671 6 C s
279 -4.502891 10 C s 227 4.292922 8 C py
Vector 158 Occ=0.000000D+00 E= 1.134575D+00
MO Center= 9.9D-01, 6.5D-02, 7.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.426787 7 C s 221 -18.204187 8 C s
250 17.235459 9 C s 134 16.704213 5 C s
163 -15.394851 6 C s 279 -13.234968 10 C s
252 9.070865 9 C py 222 8.491299 8 C px
47 -8.167107 2 C s 80 -6.877639 3 C s
Vector 159 Occ=0.000000D+00 E= 1.151252D+00
MO Center= 9.9D-01, 2.1D-01, 2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -16.952614 10 C s 250 16.034830 9 C s
221 -11.254588 8 C s 135 9.635833 5 C px
281 -6.812316 10 C py 192 6.586941 7 C s
77 6.382176 3 C px 168 -6.314145 6 C px
252 6.244994 9 C py 197 -5.696894 7 C px
Vector 160 Occ=0.000000D+00 E= 1.152332D+00
MO Center= 2.3D-01, -1.3D-02, 3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.072538 10 C s 163 -5.151737 6 C s
136 5.097493 5 C py 78 -4.539750 3 C py
250 -3.795865 9 C s 6 -3.560733 1 Cl s
105 3.563310 4 O s 284 3.544418 10 C px
77 3.119706 3 C px 135 2.923102 5 C px
Vector 161 Occ=0.000000D+00 E= 1.167154D+00
MO Center= 4.9D-01, 1.4D-01, -1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.761072 10 C s 250 -11.587652 9 C s
254 11.385305 9 C s 221 10.693525 8 C s
80 -9.780394 3 C s 136 8.585212 5 C py
139 -8.566230 5 C px 281 8.000324 10 C py
192 -7.541568 7 C s 138 -6.215196 5 C s
Vector 162 Occ=0.000000D+00 E= 1.181385D+00
MO Center= 1.7D-01, 1.3D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.833766 3 C s 135 7.948541 5 C px
163 -7.858334 6 C s 136 6.463402 5 C py
80 -5.828056 3 C s 134 -5.703621 5 C s
196 4.748045 7 C s 225 4.687922 8 C s
279 4.302661 10 C s 221 3.917954 8 C s
Vector 163 Occ=0.000000D+00 E= 1.195801D+00
MO Center= 4.6D-01, 6.6D-02, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 11.277808 9 C s 139 -8.877038 5 C px
279 8.136026 10 C s 76 -7.875536 3 C s
135 -7.588264 5 C px 80 -7.439281 3 C s
51 -6.045591 2 C s 283 5.693738 10 C s
164 5.478605 6 C px 134 5.405582 5 C s
Vector 164 Occ=0.000000D+00 E= 1.198365D+00
MO Center= 8.2D-01, 3.3D-01, -2.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.794212 10 C s 134 -8.888982 5 C s
136 7.136355 5 C py 192 -6.913059 7 C s
196 6.689521 7 C s 138 -6.602795 5 C s
164 6.085551 6 C px 221 5.729140 8 C s
281 5.327011 10 C py 168 -5.252837 6 C px
Vector 165 Occ=0.000000D+00 E= 1.223132D+00
MO Center= -6.2D-03, 4.3D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.549622 3 C s 250 -5.349545 9 C s
225 -4.632845 8 C s 76 -3.994969 3 C s
196 -3.817038 7 C s 284 3.380593 10 C px
109 3.352259 4 O s 136 -2.738908 5 C py
138 2.674872 5 C s 51 -2.609302 2 C s
Vector 166 Occ=0.000000D+00 E= 1.237971D+00
MO Center= 1.3D+00, 8.0D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -4.186973 10 C s 163 4.023089 6 C s
80 -2.776380 3 C s 136 -2.048021 5 C py
82 1.965961 3 C py 47 -1.886663 2 C s
81 1.868738 3 C px 138 -1.792735 5 C s
281 -1.743071 10 C py 221 -1.591465 8 C s
Vector 167 Occ=0.000000D+00 E= 1.241557D+00
MO Center= 3.9D-01, 4.7D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 14.115108 5 C s 163 -14.074030 6 C s
192 13.957681 7 C s 279 -11.485599 10 C s
250 10.780031 9 C s 135 9.630845 5 C px
221 -8.678880 8 C s 281 -7.791311 10 C py
164 -6.259339 6 C px 252 6.177129 9 C py
Vector 168 Occ=0.000000D+00 E= 1.251204D+00
MO Center= 2.0D-01, 2.8D-01, 1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 10.976497 6 C s 167 10.051726 6 C s
134 -9.474501 5 C s 139 -8.116638 5 C px
168 7.820472 6 C px 51 -7.491351 2 C s
221 7.317533 8 C s 47 -6.980909 2 C s
80 -6.768249 3 C s 254 6.591712 9 C s
Vector 169 Occ=0.000000D+00 E= 1.262705D+00
MO Center= -6.2D-01, 4.3D-01, 5.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.053753 5 C px 134 -5.348427 5 C s
80 5.245760 3 C s 279 4.872743 10 C s
250 -4.484732 9 C s 284 4.456313 10 C px
225 -3.794573 8 C s 285 -3.785699 10 C py
167 -3.684464 6 C s 105 -3.662022 4 O s
Vector 170 Occ=0.000000D+00 E= 1.273605D+00
MO Center= 8.5D-01, 2.9D-01, 8.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.195584 10 C s 135 -10.956645 5 C px
76 -10.169369 3 C s 51 -8.995660 2 C s
221 8.291535 8 C s 139 -7.036350 5 C px
134 -6.465792 5 C s 254 6.248700 9 C s
281 6.083386 10 C py 77 -5.684657 3 C px
Vector 171 Occ=0.000000D+00 E= 1.288492D+00
MO Center= -1.8D-01, 2.0D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.293765 10 C s 134 -14.621718 5 C s
250 -11.938424 9 C s 221 9.009271 8 C s
192 -8.609335 7 C s 163 8.513082 6 C s
281 7.585408 10 C py 196 7.138517 7 C s
135 -6.844533 5 C px 47 -5.273818 2 C s
Vector 172 Occ=0.000000D+00 E= 1.296751D+00
MO Center= -1.0D+00, 3.2D-01, 4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.803102 2 C s 134 -6.286647 5 C s
105 -5.780859 4 O s 78 4.593341 3 C py
51 -4.366896 2 C s 80 3.919006 3 C s
254 -3.452519 9 C s 76 -3.083419 3 C s
163 3.054761 6 C s 192 -3.050550 7 C s
Vector 173 Occ=0.000000D+00 E= 1.313832D+00
MO Center= -3.4D-02, 7.2D-01, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.015931 2 C s 167 -9.637805 6 C s
250 -8.691530 9 C s 284 8.152245 10 C px
196 7.580528 7 C s 76 7.357152 3 C s
81 7.356507 3 C px 138 -6.303038 5 C s
225 -5.330841 8 C s 139 5.277155 5 C px
Vector 174 Occ=0.000000D+00 E= 1.317980D+00
MO Center= 5.9D-01, 2.7D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.223748 2 C s 279 -10.366713 10 C s
47 10.219505 2 C s 76 -9.719683 3 C s
225 -8.085276 8 C s 250 8.103645 9 C s
168 6.677989 6 C px 136 -6.160471 5 C py
78 5.026191 3 C py 134 5.041242 5 C s
Vector 175 Occ=0.000000D+00 E= 1.334999D+00
MO Center= 1.2D+00, 8.1D-02, -6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.896001 10 C s 192 -4.430119 7 C s
80 -4.315152 3 C s 283 -3.553514 10 C s
284 -3.544731 10 C px 196 -3.317837 7 C s
140 3.053173 5 C py 254 2.911075 9 C s
168 2.887042 6 C px 281 2.787527 10 C py
Vector 176 Occ=0.000000D+00 E= 1.346764D+00
MO Center= 7.9D-01, 1.1D+00, -4.4D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.421400 7 C s 279 -9.661972 10 C s
76 8.926389 3 C s 164 -7.718763 6 C px
135 7.464217 5 C px 225 -7.057221 8 C s
134 -6.880965 5 C s 196 -6.686146 7 C s
80 6.333384 3 C s 77 5.118169 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358454D+00
MO Center= 7.3D-01, 5.5D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.220888 5 C s 250 -7.811613 9 C s
80 -6.243154 3 C s 254 5.607644 9 C s
227 5.542077 8 C py 167 -5.198394 6 C s
197 -5.197520 7 C px 168 -4.756758 6 C px
225 4.567162 8 C s 163 4.410720 6 C s
Vector 178 Occ=0.000000D+00 E= 1.366119D+00
MO Center= 8.9D-01, 3.8D-01, -4.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.949040 7 C s 227 8.991376 8 C py
167 -8.448088 6 C s 279 -7.260581 10 C s
255 7.196339 9 C px 168 -7.031445 6 C px
223 -6.877223 8 C py 251 -6.232783 9 C px
197 -5.923550 7 C px 283 5.145330 10 C s
Vector 179 Occ=0.000000D+00 E= 1.384488D+00
MO Center= 2.3D-01, 5.7D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.262755 3 C s 51 -14.243280 2 C s
225 12.071973 8 C s 134 -11.227665 5 C s
135 10.399242 5 C px 168 -9.337564 6 C px
163 -9.152553 6 C s 77 8.205253 3 C px
221 5.972672 8 C s 165 5.533380 6 C py
Vector 180 Occ=0.000000D+00 E= 1.394833D+00
MO Center= -3.9D-01, 3.3D-02, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.064645 2 C s 250 -5.190736 9 C s
280 4.730016 10 C px 82 4.635923 3 C py
221 4.156100 8 C s 192 -4.131038 7 C s
163 3.961514 6 C s 78 3.787427 3 C py
196 3.716321 7 C s 251 3.578665 9 C px
Vector 181 Occ=0.000000D+00 E= 1.402035D+00
MO Center= -2.3D-01, 6.5D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.209738 3 C s 254 6.061325 9 C s
136 -5.813060 5 C py 196 -5.691210 7 C s
47 5.549164 2 C s 167 5.493633 6 C s
81 -5.187072 3 C px 163 5.156065 6 C s
51 -4.480026 2 C s 78 4.311743 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420052D+00
MO Center= 3.2D-01, 5.9D-02, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.028321 7 C s 47 5.898975 2 C s
134 -5.155135 5 C s 225 4.012514 8 C s
138 3.196190 5 C s 77 3.105507 3 C px
283 -3.076616 10 C s 251 2.801161 9 C px
135 2.578076 5 C px 255 -2.578637 9 C px
Vector 183 Occ=0.000000D+00 E= 1.439308D+00
MO Center= 1.0D+00, 2.6D-02, 5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.308750 9 C s 280 -6.906631 10 C px
251 -5.729805 9 C px 196 5.014432 7 C s
225 -4.979051 8 C s 279 -4.472013 10 C s
136 4.108747 5 C py 138 -3.547012 5 C s
283 2.904963 10 C s 168 -2.516153 6 C px
Vector 184 Occ=0.000000D+00 E= 1.456582D+00
MO Center= 6.5D-01, 3.7D-01, 3.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.621857 5 C s 279 -9.498822 10 C s
163 -8.972031 6 C s 105 -8.499295 4 O s
76 7.740906 3 C s 80 -5.627829 3 C s
254 5.055751 9 C s 221 4.828171 8 C s
168 -4.364219 6 C px 280 -4.360044 10 C px
Vector 185 Occ=0.000000D+00 E= 1.463863D+00
MO Center= 1.9D-01, 2.9D-02, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.732525 9 C s 279 -7.680864 10 C s
225 -7.153528 8 C s 80 7.066572 3 C s
280 -6.822258 10 C px 284 6.662406 10 C px
283 6.604202 10 C s 254 -5.735754 9 C s
255 5.707567 9 C px 196 5.285416 7 C s
Vector 186 Occ=0.000000D+00 E= 1.470841D+00
MO Center= 9.5D-01, 1.6D-01, 2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.737212 10 C s 134 -10.848769 5 C s
254 -9.467538 9 C s 80 8.056921 3 C s
163 -7.379255 6 C s 139 7.020586 5 C px
225 6.325141 8 C s 192 5.653316 7 C s
138 4.679232 5 C s 283 -4.527750 10 C s
Vector 187 Occ=0.000000D+00 E= 1.484872D+00
MO Center= 1.0D+00, 1.4D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.657382 10 C s 225 6.566129 8 C s
134 -6.099760 5 C s 250 -5.557202 9 C s
283 -5.070769 10 C s 51 4.470891 2 C s
76 -4.404908 3 C s 256 -4.376676 9 C py
136 4.306825 5 C py 47 -4.225430 2 C s
Vector 188 Occ=0.000000D+00 E= 1.497900D+00
MO Center= 1.1D+00, -3.6D-02, -8.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.882083 7 C s 225 -7.897278 8 C s
284 6.221175 10 C px 76 6.125681 3 C s
105 5.426248 4 O s 254 -5.273506 9 C s
51 4.739903 2 C s 77 4.749384 3 C px
135 3.710458 5 C px 138 -3.027245 5 C s
Vector 189 Occ=0.000000D+00 E= 1.506308D+00
MO Center= 1.1D+00, -2.7D-01, -6.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.136964 10 C s 250 -9.891593 9 C s
80 -8.491235 3 C s 76 7.055867 3 C s
192 7.065715 7 C s 134 -5.961555 5 C s
138 -5.196314 5 C s 254 4.695862 9 C s
275 -4.652546 10 C s 285 4.494056 10 C py
Vector 190 Occ=0.000000D+00 E= 1.510424D+00
MO Center= 1.3D+00, 7.3D-01, -2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.794735 9 C s 192 -7.392797 7 C s
221 -6.076624 8 C s 223 5.395602 8 C py
279 5.291623 10 C s 252 4.182190 9 C py
134 4.021038 5 C s 80 -3.589449 3 C s
227 -3.244520 8 C py 283 -3.110670 10 C s
Vector 191 Occ=0.000000D+00 E= 1.517260D+00
MO Center= 1.1D+00, 2.3D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.413986 5 C s 250 -12.246375 9 C s
80 -8.594696 3 C s 254 8.181118 9 C s
139 -7.664455 5 C px 280 7.353177 10 C px
251 5.651086 9 C px 279 5.553370 10 C s
76 -5.115825 3 C s 285 4.467068 10 C py
Vector 192 Occ=0.000000D+00 E= 1.524041D+00
MO Center= 1.3D+00, 4.3D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.497889 9 C s 221 -12.246548 8 C s
163 9.944078 6 C s 252 8.433413 9 C py
136 -7.697088 5 C py 223 7.359664 8 C py
227 -6.757539 8 C py 255 -6.581026 9 C px
283 -6.360344 10 C s 279 -6.320924 10 C s
Vector 193 Occ=0.000000D+00 E= 1.546634D+00
MO Center= 1.9D+00, 1.2D+00, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.606802 8 C s 139 7.014572 5 C px
134 -6.911562 5 C s 250 6.700337 9 C s
167 -6.127456 6 C s 51 5.296716 2 C s
221 -4.460372 8 C s 227 4.202757 8 C py
223 -4.108920 8 C py 80 3.930265 3 C s
Vector 194 Occ=0.000000D+00 E= 1.548523D+00
MO Center= 1.9D+00, 6.9D-01, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.799131 5 C s 192 -7.902004 7 C s
163 -6.539417 6 C s 80 6.496429 3 C s
255 6.468475 9 C px 225 -4.779351 8 C s
221 4.530629 8 C s 283 4.521989 10 C s
139 4.037188 5 C px 285 -3.966972 10 C py
Vector 195 Occ=0.000000D+00 E= 1.560649D+00
MO Center= 4.2D-01, 6.4D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.430457 5 C py 163 -6.935038 6 C s
51 6.398397 2 C s 196 6.398701 7 C s
164 6.341799 6 C px 165 6.320611 6 C py
167 -6.032281 6 C s 135 5.857297 5 C px
134 5.647734 5 C s 284 5.479704 10 C px
Vector 196 Occ=0.000000D+00 E= 1.574201D+00
MO Center= 1.3D+00, 3.9D-01, -7.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.394711 5 C py 279 6.768177 10 C s
221 6.669054 8 C s 192 -6.342886 7 C s
250 -5.639605 9 C s 252 -4.444729 9 C py
164 4.272631 6 C px 223 -3.808893 8 C py
255 3.456048 9 C px 281 3.433404 10 C py
Vector 197 Occ=0.000000D+00 E= 1.580156D+00
MO Center= 1.1D+00, 1.4D-02, -7.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.177686 8 C s 80 -9.331990 3 C s
254 6.987556 9 C s 138 -6.927171 5 C s
196 6.764265 7 C s 169 -6.333448 6 C py
192 -5.030219 7 C s 197 -4.945870 7 C px
285 4.718745 10 C py 139 -4.631140 5 C px
Vector 198 Occ=0.000000D+00 E= 1.599231D+00
MO Center= 7.9D-02, -1.9D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.751248 2 C s 283 -7.173293 10 C s
254 -7.017185 9 C s 225 6.819239 8 C s
196 5.970267 7 C s 221 -5.738440 8 C s
250 -5.315797 9 C s 136 -5.281373 5 C py
280 5.071491 10 C px 227 -4.933133 8 C py
Vector 199 Occ=0.000000D+00 E= 1.625910D+00
MO Center= 1.0D-01, 4.3D-01, 4.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.267114 5 C py 279 9.824784 10 C s
163 -7.957208 6 C s 192 7.157024 7 C s
281 7.131473 10 C py 76 6.268369 3 C s
168 -6.119864 6 C px 196 5.903988 7 C s
165 5.162182 6 C py 78 -4.696076 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635345D+00
MO Center= 1.2D+00, 4.7D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.876354 7 C s 134 13.036656 5 C s
279 -11.570178 10 C s 163 -10.475139 6 C s
221 -10.334118 8 C s 250 10.176229 9 C s
47 -6.993797 2 C s 281 -4.875152 10 C py
222 4.598675 8 C px 252 4.514408 9 C py
Vector 201 Occ=0.000000D+00 E= 1.655704D+00
MO Center= 9.7D-02, 3.6D-02, 4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.419544 2 C s 225 9.360298 8 C s
163 -7.516268 6 C s 168 -6.414262 6 C px
134 5.679453 5 C s 51 -5.112777 2 C s
165 5.012910 6 C py 136 4.851101 5 C py
135 4.149971 5 C px 43 -4.003739 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675894D+00
MO Center= -1.6D-01, -1.5D-01, 6.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.588265 2 C s 134 16.761608 5 C s
80 -16.648838 3 C s 279 -16.145370 10 C s
254 11.989750 9 C s 76 -11.063155 3 C s
47 8.778257 2 C s 163 -8.524268 6 C s
138 -7.979919 5 C s 284 -7.450658 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688054D+00
MO Center= 1.2D+00, 3.5D-01, -2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.082675 8 C s 196 -13.818422 7 C s
221 -10.562537 8 C s 283 -6.809969 10 C s
138 6.563526 5 C s 192 6.536799 7 C s
226 -6.352128 8 C px 134 -6.255639 5 C s
47 5.827870 2 C s 250 5.556793 9 C s
Vector 204 Occ=0.000000D+00 E= 1.695731D+00
MO Center= 2.2D+00, 4.8D-01, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 23.148136 8 C s 221 -17.650503 8 C s
192 15.570878 7 C s 196 -15.546716 7 C s
250 14.633644 9 C s 138 12.047971 5 C s
283 -11.203618 10 C s 279 -10.883350 10 C s
51 -8.774393 2 C s 163 -7.593363 6 C s
Vector 205 Occ=0.000000D+00 E= 1.705159D+00
MO Center= 1.1D+00, 9.2D-01, -3.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.615666 9 C s 163 -18.403584 6 C s
51 -17.285960 2 C s 196 -14.294556 7 C s
139 -13.596348 5 C px 192 12.957422 7 C s
140 10.910520 5 C py 225 -9.384740 8 C s
283 9.163537 10 C s 167 9.027242 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708776D+00
MO Center= 7.1D-01, -6.2D-01, 4.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.024841 10 C s 196 -16.934911 7 C s
51 15.920249 2 C s 250 -12.891424 9 C s
134 -10.695547 5 C s 163 10.437237 6 C s
221 6.802325 8 C s 140 6.657696 5 C py
254 6.543842 9 C s 168 6.320371 6 C px
Vector 207 Occ=0.000000D+00 E= 1.746604D+00
MO Center= -2.7D-03, 1.0D+00, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.921414 7 C s 134 -7.569919 5 C s
76 7.417612 3 C s 138 -7.055230 5 C s
47 -6.436116 2 C s 163 6.361301 6 C s
80 -4.356102 3 C s 139 -4.316979 5 C px
225 -4.308636 8 C s 72 -4.235645 3 C s
Vector 208 Occ=0.000000D+00 E= 1.779321D+00
MO Center= 7.6D-01, 5.3D-01, 5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.183077 3 C s 47 3.817975 2 C s
76 3.825292 3 C s 135 3.503105 5 C px
225 3.462827 8 C s 138 3.160929 5 C s
254 -2.864085 9 C s 134 -2.818838 5 C s
139 2.338862 5 C px 78 2.236724 3 C py
Vector 209 Occ=0.000000D+00 E= 1.813783D+00
MO Center= -8.2D-01, 2.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.130034 2 C s 51 -10.159194 2 C s
168 -7.242744 6 C px 135 6.071338 5 C px
77 5.791338 3 C px 80 5.625283 3 C s
134 -4.759167 5 C s 225 4.701004 8 C s
255 4.676632 9 C px 140 -4.645098 5 C py
Vector 210 Occ=0.000000D+00 E= 1.854252D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.140089 6 C px 227 -8.401384 8 C py
167 7.801029 6 C s 197 7.299990 7 C px
134 -6.280419 5 C s 255 -5.920884 9 C px
51 5.559397 2 C s 165 -5.299270 6 C py
140 5.153403 5 C py 136 -5.116360 5 C py
Vector 211 Occ=0.000000D+00 E= 1.871693D+00
MO Center= 1.3D+00, 3.2D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.636208 5 C s 250 7.445383 9 C s
279 -7.128072 10 C s 163 -6.442923 6 C s
281 -5.014042 10 C py 76 -4.374219 3 C s
6 3.588008 1 Cl s 330 3.441801 14 H s
221 -3.147076 8 C s 235 -2.791779 8 C dxx
Vector 212 Occ=0.000000D+00 E= 1.895376D+00
MO Center= 1.0D-01, -3.4D-01, -2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.679869 1 Cl s 227 5.945223 8 C py
283 4.708436 10 C s 255 4.547228 9 C px
197 -4.518125 7 C px 47 -3.967707 2 C s
284 3.642819 10 C px 168 -3.563971 6 C px
51 -3.331173 2 C s 167 -3.229537 6 C s
Vector 213 Occ=0.000000D+00 E= 1.918675D+00
MO Center= -7.0D-01, -8.0D-02, -6.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.812182 1 Cl s 225 -4.491173 8 C s
47 -3.554723 2 C s 22 -3.398993 1 Cl s
37 -3.168636 1 Cl dzz 32 -3.028473 1 Cl dxx
35 -3.019613 1 Cl dyy 139 -3.016757 5 C px
135 -2.738986 5 C px 76 -2.405790 3 C s
Vector 214 Occ=0.000000D+00 E= 1.948245D+00
MO Center= 4.8D-01, 6.8D-01, 2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.351935 6 C s 227 -4.091962 8 C py
197 3.937087 7 C px 283 -3.320106 10 C s
284 -3.329499 10 C px 255 -3.221494 9 C px
340 3.232895 15 H s 169 3.165142 6 C py
51 -3.046475 2 C s 320 -2.957692 13 H s
Vector 215 Occ=0.000000D+00 E= 1.970759D+00
MO Center= -5.9D-01, 5.1D-03, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.374888 10 C s 6 7.299324 1 Cl s
250 -4.632050 9 C s 136 4.380531 5 C py
281 3.081634 10 C py 135 -2.840472 5 C px
47 -2.721158 2 C s 254 2.338592 9 C s
35 -2.253587 1 Cl dyy 22 -2.202645 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.055123D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.962934 2 C s 6 -6.122053 1 Cl s
43 -4.620701 2 C s 90 3.883254 3 C dxx
105 -3.668561 4 O s 72 2.892092 3 C s
64 -2.807359 2 C dyy 148 -2.721723 5 C dxx
66 -2.665166 2 C dzz 61 -2.642266 2 C dxx
Vector 217 Occ=0.000000D+00 E= 2.128653D+00
MO Center= 2.2D+00, -2.4D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.044686 8 C s 135 4.283040 5 C px
223 -4.233926 8 C py 251 -4.032651 9 C px
280 -3.415544 10 C px 294 3.373590 10 C dxy
279 -3.298680 10 C s 136 3.194086 5 C py
252 -3.030629 9 C py 47 2.932769 2 C s
Vector 218 Occ=0.000000D+00 E= 2.153803D+00
MO Center= 2.0D+00, 7.4D-02, -3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.790486 9 C s 279 -4.633367 10 C s
265 4.137801 9 C dxy 236 3.699162 8 C dxy
294 3.438761 10 C dxy 51 3.409148 2 C s
223 3.249571 8 C py 254 2.525233 9 C s
136 -2.440451 5 C py 196 -2.419090 7 C s
Vector 219 Occ=0.000000D+00 E= 2.189588D+00
MO Center= 6.9D-01, 1.2D+00, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.877713 7 C s 207 -3.251283 7 C dxy
134 -3.220226 5 C s 51 2.967679 2 C s
135 2.845696 5 C px 225 -2.815796 8 C s
164 -2.564975 6 C px 238 -2.475422 8 C dyy
151 -2.291310 5 C dyy 178 -2.248260 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.203617D+00
MO Center= 7.2D-01, 8.6D-01, -1.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.167363 8 C dyy 265 -4.690259 9 C dxy
279 4.136392 10 C s 207 3.801497 7 C dxy
294 -3.751923 10 C dxy 178 3.680349 6 C dxy
136 3.661391 5 C py 206 -3.129422 7 C dxx
130 -3.108107 5 C s 264 -3.109843 9 C dxx
Vector 221 Occ=0.000000D+00 E= 2.242411D+00
MO Center= 3.4D-01, 7.3D-01, 6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.593264 3 C s 275 -5.533153 10 C s
134 -4.957918 5 C s 151 4.875086 5 C dyy
177 -4.608382 6 C dxx 130 4.228701 5 C s
149 -4.090559 5 C dxy 296 -3.722840 10 C dyy
196 -3.522860 7 C s 188 3.455770 7 C s
Vector 222 Occ=0.000000D+00 E= 2.292420D+00
MO Center= -1.6D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.574988 16 H s 149 4.333561 5 C dxy
91 4.037005 3 C dxy 246 4.053446 9 C s
293 -3.915602 10 C dxx 296 -3.806082 10 C dyy
76 3.615472 3 C s 275 -3.469834 10 C s
148 3.419235 5 C dxx 267 3.435143 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.398834D+00
MO Center= 2.4D-01, -4.9D-02, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -6.614643 16 H s 294 6.563255 10 C dxy
178 -4.933944 6 C dxy 148 -4.907717 5 C dxx
296 4.847896 10 C dyy 254 -4.680226 9 C s
284 4.474366 10 C px 265 4.162234 9 C dxy
225 -4.027812 8 C s 151 3.997195 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423650D+00
MO Center= -1.9D+00, -1.4D+00, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.584441 2 C s 250 -2.534516 9 C s
148 -1.949698 5 C dxx 196 -1.949925 7 C s
320 -1.918805 13 H s 178 -1.787838 6 C dxy
235 -1.713426 8 C dxx 77 1.699986 3 C px
330 1.680895 14 H s 17 -1.627214 1 Cl py
Vector 225 Occ=0.000000D+00 E= 2.455530D+00
MO Center= -2.1D+00, -1.5D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.527175 7 C s 47 2.307627 2 C s
225 -2.281638 8 C s 140 -2.229682 5 C py
294 2.238027 10 C dxy 255 2.063926 9 C px
284 2.068909 10 C px 178 -1.858646 6 C dxy
283 1.810944 10 C s 352 1.671404 16 H s
Vector 226 Occ=0.000000D+00 E= 2.474769D+00
MO Center= 1.4D+00, 3.0D-01, -2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.665336 15 H s 265 9.944253 9 C dxy
350 -8.297792 16 H s 267 -7.996958 9 C dyy
294 7.970279 10 C dxy 250 7.137660 9 C s
330 -6.677112 14 H s 235 6.563163 8 C dxx
296 6.523470 10 C dyy 246 -6.310511 9 C s
Vector 227 Occ=0.000000D+00 E= 2.516205D+00
MO Center= -2.2D+00, -1.5D+00, -3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.500980 3 C s 51 5.389775 2 C s
134 3.880055 5 C s 225 -3.115750 8 C s
81 2.459727 3 C px 47 2.191668 2 C s
168 2.184943 6 C px 82 2.077122 3 C py
196 -1.739729 7 C s 139 1.526783 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552525D+00
MO Center= -2.2D+00, -1.6D+00, -7.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.740303 3 C s 284 6.505738 10 C px
283 4.530089 10 C s 254 -4.484906 9 C s
168 -4.444818 6 C px 225 -4.266309 8 C s
255 4.128701 9 C px 279 4.016980 10 C s
196 3.912059 7 C s 227 3.733338 8 C py
Vector 229 Occ=0.000000D+00 E= 2.563375D+00
MO Center= -2.1D+00, -1.6D+00, -3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.039517 2 C s 50 -1.731864 2 C pz
151 1.495617 5 C dyy 265 1.360472 9 C dxy
294 1.258361 10 C dxy 16 -1.239475 1 Cl px
105 1.243144 4 O s 77 1.191746 3 C px
78 1.197380 3 C py 225 1.194376 8 C s
Vector 230 Occ=0.000000D+00 E= 2.634261D+00
MO Center= -1.6D+00, -4.0D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.529342 2 C s 149 -3.790017 5 C dxy
250 -3.367344 9 C s 81 3.135438 3 C px
91 -3.115129 3 C dxy 82 3.012283 3 C py
196 -3.004004 7 C s 279 2.602498 10 C s
296 -2.583591 10 C dyy 340 -2.390345 15 H s
Vector 231 Occ=0.000000D+00 E= 2.646831D+00
MO Center= -2.1D+00, -1.4D+00, 1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.753956 3 C s 51 -4.269497 2 C s
284 3.939233 10 C px 254 -3.772707 9 C s
105 3.705786 4 O s 255 3.568384 9 C px
285 -3.087454 10 C py 227 2.739993 8 C py
283 2.752433 10 C s 78 -2.531090 3 C py
Vector 232 Occ=0.000000D+00 E= 2.673610D+00
MO Center= -1.5D+00, -4.3D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.165085 10 C s 196 4.165419 7 C s
149 -3.867155 5 C dxy 91 -3.465464 3 C dxy
138 -3.376347 5 C s 250 -3.339636 9 C s
296 -3.331800 10 C dyy 51 3.299583 2 C s
350 3.278559 16 H s 275 -3.236995 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732431D+00
MO Center= -1.6D+00, 8.6D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.672953 4 O s 78 -5.708800 3 C py
107 -4.493250 4 O py 47 -4.416101 2 C s
134 -4.367769 5 C s 51 -4.017647 2 C s
109 3.672971 4 O s 91 3.648085 3 C dxy
77 3.365519 3 C px 72 -3.168803 3 C s
Vector 234 Occ=0.000000D+00 E= 2.799495D+00
MO Center= -1.1D+00, -8.7D-01, 9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.084680 1 Cl s 105 -3.129075 4 O s
51 -2.918823 2 C s 134 2.556332 5 C s
225 2.467143 8 C s 196 -2.036005 7 C s
279 -1.741483 10 C s 78 1.519418 3 C py
22 1.461732 1 Cl s 72 1.357733 3 C s
Vector 235 Occ=0.000000D+00 E= 2.816654D+00
MO Center= 9.4D-01, -4.4D-02, -1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.038093 1 Cl s 51 -2.798109 2 C s
80 2.709782 3 C s 139 2.178043 5 C px
254 -2.179970 9 C s 138 2.134042 5 C s
47 -1.972083 2 C s 196 -1.634391 7 C s
250 1.578137 9 C s 285 -1.497427 10 C py
Vector 236 Occ=0.000000D+00 E= 2.916991D+00
MO Center= -1.9D-01, -3.4D-02, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.789776 3 C s 47 2.934839 2 C s
300 -2.817257 11 H s 196 -2.503930 7 C s
285 -2.463103 10 C py 76 -2.276354 3 C s
256 2.258585 9 C py 284 2.065015 10 C px
283 2.017191 10 C s 51 -1.987454 2 C s
Vector 237 Occ=0.000000D+00 E= 2.964868D+00
MO Center= 2.2D+00, 3.3D-01, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.244151 10 C s 220 1.212118 8 C pz
196 -1.010340 7 C s 76 -0.935076 3 C s
135 -0.924021 5 C px 216 -0.915395 8 C pz
352 -0.895960 16 H s 80 0.835528 3 C s
285 -0.836891 10 C py 302 0.831449 11 H s
Vector 238 Occ=0.000000D+00 E= 2.972926D+00
MO Center= 1.7D+00, 5.4D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.679540 2 C s 139 2.178446 5 C px
82 1.898720 3 C py 81 1.473183 3 C px
283 -1.448266 10 C s 254 -1.351364 9 C s
83 -1.296829 3 C pz 310 1.289777 12 H s
168 1.237433 6 C px 227 -1.143110 8 C py
Vector 239 Occ=0.000000D+00 E= 2.984882D+00
MO Center= -4.2D-02, -4.2D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.535917 9 C s 310 3.799441 12 H s
80 -3.403962 3 C s 340 3.394620 15 H s
51 3.150228 2 C s 77 -2.662821 3 C px
134 2.637246 5 C s 135 -2.302037 5 C px
284 -2.200165 10 C px 48 2.159882 2 C px
Vector 240 Occ=0.000000D+00 E= 3.009056D+00
MO Center= 1.8D+00, -1.2D-02, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.006416 2 C s 254 -3.845602 9 C s
340 -3.255087 15 H s 330 -2.724132 14 H s
310 2.527050 12 H s 139 2.438285 5 C px
196 2.269260 7 C s 252 -2.060626 9 C py
250 -1.929935 9 C s 167 -1.808442 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034035D+00
MO Center= 6.5D-01, 2.1D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.760497 2 C s 310 -2.559665 12 H s
81 1.895330 3 C px 163 1.673860 6 C s
139 1.466177 5 C px 43 1.435981 2 C s
168 1.373608 6 C px 135 -1.312176 5 C px
47 1.271171 2 C s 300 -1.235538 11 H s
Vector 242 Occ=0.000000D+00 E= 3.059710D+00
MO Center= 1.6D-01, -1.7D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.128065 2 C s 300 -3.873743 11 H s
76 -3.155085 3 C s 78 2.520087 3 C py
163 2.249238 6 C s 135 -2.040658 5 C px
350 1.867384 16 H s 48 1.804736 2 C px
136 -1.497421 5 C py 77 -1.379934 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091375D+00
MO Center= -9.0D-02, 4.3D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.876120 2 C s 47 -2.228413 2 C s
279 2.118359 10 C s 196 -1.994493 7 C s
76 1.720783 3 C s 78 -1.604512 3 C py
134 -1.596828 5 C s 310 1.484723 12 H s
250 -1.468393 9 C s 254 1.254280 9 C s
Vector 244 Occ=0.000000D+00 E= 3.136122D+00
MO Center= 6.4D-01, 9.8D-01, 1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.812843 13 H s 350 -4.125572 16 H s
163 3.990235 6 C s 159 -3.229613 6 C s
281 -3.245161 10 C py 196 2.971661 7 C s
250 2.983791 9 C s 279 -2.974299 10 C s
165 -2.797347 6 C py 192 -2.503819 7 C s
Vector 245 Occ=0.000000D+00 E= 3.151953D+00
MO Center= 1.4D+00, 5.3D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.632263 5 C s 330 3.585484 14 H s
225 3.489050 8 C s 283 -3.316133 10 C s
76 -3.055461 3 C s 222 -3.007008 8 C px
51 2.780516 2 C s 163 -2.597416 6 C s
47 2.443469 2 C s 221 2.319472 8 C s
Vector 246 Occ=0.000000D+00 E= 3.198100D+00
MO Center= 1.2D+00, -3.3D-04, -9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -3.889147 6 C s 51 3.828619 2 C s
135 3.701818 5 C px 47 3.588486 2 C s
221 3.530211 8 C s 254 -3.528352 9 C s
196 3.370558 7 C s 139 3.310411 5 C px
279 -3.273280 10 C s 168 -3.206455 6 C px
Vector 247 Occ=0.000000D+00 E= 3.228331D+00
MO Center= 4.5D-01, 3.0D-01, 8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.506070 3 C s 284 -2.519845 10 C px
225 2.392062 8 C s 167 2.050163 6 C s
81 -1.832472 3 C px 283 -1.827349 10 C s
149 1.688642 5 C dxy 227 -1.664545 8 C py
255 -1.593103 9 C px 51 -1.543940 2 C s
Vector 248 Occ=0.000000D+00 E= 3.246741D+00
MO Center= 1.3D+00, 2.4D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.944170 2 C s 47 1.814150 2 C s
300 -1.628216 11 H s 221 1.576773 8 C s
284 -1.371677 10 C px 196 -1.324778 7 C s
80 -1.145287 3 C s 168 1.082225 6 C px
222 -1.048478 8 C px 330 1.028881 14 H s
Vector 249 Occ=0.000000D+00 E= 3.271466D+00
MO Center= 7.2D-01, 6.0D-01, 2.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.504943 6 C s 168 3.184593 6 C px
196 -2.975790 7 C s 254 2.870684 9 C s
284 -2.575513 10 C px 105 -2.540717 4 O s
140 2.293167 5 C py 350 -2.095582 16 H s
255 -1.927573 9 C px 296 1.889808 10 C dyy
Vector 250 Occ=0.000000D+00 E= 3.279358D+00
MO Center= 1.5D+00, 6.4D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.634430 6 C px 196 -2.442953 7 C s
51 1.861692 2 C s 254 1.853712 9 C s
167 1.628423 6 C s 140 1.578770 5 C py
284 -1.428200 10 C px 197 1.378204 7 C px
255 -1.268980 9 C px 227 -1.177628 8 C py
Vector 251 Occ=0.000000D+00 E= 3.303547D+00
MO Center= 6.1D-02, 7.6D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.314286 4 O s 167 -2.880979 6 C s
80 2.732507 3 C s 254 -2.675322 9 C s
168 -2.436624 6 C px 140 -2.421383 5 C py
225 2.162380 8 C s 279 2.171908 10 C s
109 -2.112083 4 O s 221 2.018592 8 C s
Vector 252 Occ=0.000000D+00 E= 3.336134D+00
MO Center= 2.5D-01, 2.5D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.480420 4 O s 47 -3.527476 2 C s
80 3.180309 3 C s 225 -2.901203 8 C s
51 -2.306576 2 C s 48 -2.105557 2 C px
78 -1.953930 3 C py 250 1.817632 9 C s
310 -1.769205 12 H s 284 1.674553 10 C px
Vector 253 Occ=0.000000D+00 E= 3.338616D+00
MO Center= -4.9D-01, 1.2D-02, 5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.864828 4 O s 80 5.011949 3 C s
254 -3.147206 9 C s 134 -2.814544 5 C s
310 2.624543 12 H s 139 2.600564 5 C px
284 2.548358 10 C px 255 2.175996 9 C px
250 2.028427 9 C s 167 -1.995716 6 C s
Vector 254 Occ=0.000000D+00 E= 3.365397D+00
MO Center= 1.2D+00, 9.1D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.993519 4 O s 51 4.649308 2 C s
134 4.166817 5 C s 279 -3.977830 10 C s
80 3.176125 3 C s 221 -3.147902 8 C s
163 -2.559792 6 C s 250 2.550254 9 C s
252 2.514861 9 C py 281 -2.481782 10 C py
Vector 255 Occ=0.000000D+00 E= 3.384064D+00
MO Center= 1.5D+00, 2.9D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.859136 5 C s 221 -6.596135 8 C s
279 -6.503239 10 C s 250 6.322382 9 C s
225 4.748443 8 C s 163 -4.598321 6 C s
281 -4.260284 10 C py 252 3.709302 9 C py
283 -3.280325 10 C s 135 3.106336 5 C px
Vector 256 Occ=0.000000D+00 E= 3.422032D+00
MO Center= 9.4D-01, 6.8D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.398966 9 C s 105 -3.183554 4 O s
320 2.451976 13 H s 164 2.304448 6 C px
300 -2.164146 11 H s 280 -2.121677 10 C px
78 1.990879 3 C py 279 -1.877928 10 C s
47 1.858059 2 C s 169 -1.826031 6 C py
Vector 257 Occ=0.000000D+00 E= 3.436604D+00
MO Center= -1.6D-01, -2.1D-01, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.954425 5 C s 300 -3.114454 11 H s
47 -3.052909 2 C s 43 2.497172 2 C s
225 2.291656 8 C s 51 -1.958475 2 C s
62 -1.944234 2 C dxy 283 -1.873539 10 C s
281 -1.825118 10 C py 310 -1.771814 12 H s
Vector 258 Occ=0.000000D+00 E= 3.462802D+00
MO Center= 1.6D+00, 3.5D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.842677 9 C s 76 -2.130061 3 C s
134 2.024451 5 C s 80 -1.969211 3 C s
283 -1.582988 10 C s 285 1.410190 10 C py
139 -1.352289 5 C px 284 -1.333645 10 C px
256 -1.285263 9 C py 227 -1.217893 8 C py
Vector 259 Occ=0.000000D+00 E= 3.468807D+00
MO Center= 1.8D+00, 1.6D-01, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.888076 9 C s 196 2.118094 7 C s
139 -1.859489 5 C px 246 -1.757120 9 C s
80 -1.707287 3 C s 135 -1.654750 5 C px
138 -1.631198 5 C s 136 1.592395 5 C py
225 -1.418366 8 C s 76 -1.387633 3 C s
Vector 260 Occ=0.000000D+00 E= 3.480834D+00
MO Center= 1.0D+00, 1.8D-01, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.142374 5 C px 255 1.870550 9 C px
139 1.763161 5 C px 167 -1.716271 6 C s
196 -1.620544 7 C s 226 -1.601464 8 C px
281 -1.497643 10 C py 51 1.449521 2 C s
264 1.444155 9 C dxx 80 1.418440 3 C s
Vector 261 Occ=0.000000D+00 E= 3.491979D+00
MO Center= 1.1D+00, 4.2D-01, -6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.568099 8 C s 51 2.518217 2 C s
134 -2.104738 5 C s 105 -1.736546 4 O s
225 -1.682693 8 C s 47 1.509234 2 C s
340 -1.457771 15 H s 76 -1.389801 3 C s
78 1.344325 3 C py 22 -1.107576 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.498063D+00
MO Center= -7.0D-01, -5.2D-01, 5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.181199 5 C s 250 3.497234 9 C s
51 -3.201816 2 C s 76 2.642142 3 C s
105 -2.576683 4 O s 135 2.570679 5 C px
225 2.568499 8 C s 279 -2.510179 10 C s
163 -2.478659 6 C s 281 -2.264350 10 C py
Vector 263 Occ=0.000000D+00 E= 3.505977D+00
MO Center= 1.5D+00, 3.0D-01, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.041626 9 C s 51 2.336398 2 C s
47 2.088581 2 C s 76 -1.939055 3 C s
80 -1.769250 3 C s 330 -1.601900 14 H s
251 -1.575718 9 C px 164 1.493172 6 C px
246 -1.486241 9 C s 222 1.408385 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541827D+00
MO Center= 6.5D-01, 4.4D-01, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -2.595196 3 C s 250 2.541457 9 C s
76 2.446580 3 C s 163 -2.043221 6 C s
105 -1.953674 4 O s 225 1.806508 8 C s
284 -1.805384 10 C px 254 1.462938 9 C s
280 -1.370095 10 C px 136 1.324778 5 C py
Vector 265 Occ=0.000000D+00 E= 3.557806D+00
MO Center= 1.2D+00, 4.4D-01, -9.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.765735 6 C s 250 -4.326019 9 C s
279 3.804884 10 C s 138 -2.816787 5 C s
225 -2.620498 8 C s 281 2.611465 10 C py
135 -2.307061 5 C px 192 -2.041392 7 C s
139 -1.971827 5 C px 196 1.895757 7 C s
Vector 266 Occ=0.000000D+00 E= 3.560232D+00
MO Center= 5.7D-01, 2.8D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.148579 5 C s 78 2.105113 3 C py
76 -1.986346 3 C s 80 1.949207 3 C s
279 -1.874465 10 C s 136 -1.794723 5 C py
281 -1.761345 10 C py 254 -1.473996 9 C s
47 1.409653 2 C s 285 -1.393987 10 C py
Vector 267 Occ=0.000000D+00 E= 3.586935D+00
MO Center= 1.3D-01, 3.5D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.756143 5 C s 51 2.695126 2 C s
78 2.043079 3 C py 275 -1.719785 10 C s
136 -1.640036 5 C py 192 -1.622131 7 C s
350 1.425721 16 H s 296 -1.338538 10 C dyy
62 1.291172 2 C dxy 76 -1.235728 3 C s
Vector 268 Occ=0.000000D+00 E= 3.599994D+00
MO Center= 1.0D+00, 1.1D-01, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.813903 5 C s 225 -3.742428 8 C s
279 3.638635 10 C s 221 -3.495607 8 C s
192 -2.752957 7 C s 256 2.644736 9 C py
252 2.246798 9 C py 149 -2.129554 5 C dxy
285 -2.098976 10 C py 164 1.887928 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619295D+00
MO Center= 9.0D-01, 2.1D-01, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.956645 10 C s 134 -5.550223 5 C s
250 -4.909605 9 C s 275 -3.152805 10 C s
281 3.104842 10 C py 221 2.897537 8 C s
252 -2.396484 9 C py 136 2.291026 5 C py
340 -2.058869 15 H s 246 1.991956 9 C s
Vector 270 Occ=0.000000D+00 E= 3.650303D+00
MO Center= 1.0D+00, 4.3D-01, -4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.212192 3 C s 221 5.709024 8 C s
192 -4.283617 7 C s 168 -3.962854 6 C px
254 -3.722637 9 C s 135 3.561128 5 C px
340 -3.533027 15 H s 136 3.319300 5 C py
252 -3.262396 9 C py 163 -3.101918 6 C s
Vector 271 Occ=0.000000D+00 E= 3.657998D+00
MO Center= 8.1D-02, 5.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.689595 2 C s 167 -1.370722 6 C s
79 -1.345042 3 C pz 94 1.319550 3 C dyz
64 1.251325 2 C dyy 81 1.209886 3 C px
139 1.194004 5 C px 49 1.162182 2 C py
310 -1.128593 12 H s 82 1.068676 3 C py
Vector 272 Occ=0.000000D+00 E= 3.662686D+00
MO Center= 5.8D-01, 5.4D-02, 9.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.765782 10 C s 250 -4.131217 9 C s
134 -4.013657 5 C s 105 3.466619 4 O s
221 3.418694 8 C s 136 3.279673 5 C py
192 -2.838667 7 C s 78 -2.631728 3 C py
254 -2.482018 9 C s 47 -2.145429 2 C s
Vector 273 Occ=0.000000D+00 E= 3.671254D+00
MO Center= -2.2D-01, -2.2D-01, 4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.680753 9 C s 47 -5.821786 2 C s
279 -5.309195 10 C s 221 -4.490613 8 C s
51 4.390522 2 C s 192 4.277836 7 C s
80 -3.677661 3 C s 134 3.381793 5 C s
254 3.181645 9 C s 196 -3.010280 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678994D+00
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.890533 9 C s 134 -5.707018 5 C s
80 5.391287 3 C s 139 4.440735 5 C px
225 3.499507 8 C s 138 3.403393 5 C s
192 -3.149969 7 C s 163 2.861218 6 C s
283 -2.678292 10 C s 251 2.361232 9 C px
Vector 275 Occ=0.000000D+00 E= 3.693574D+00
MO Center= 5.6D-01, 2.9D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.206904 3 C s 250 5.033902 9 C s
135 3.997756 5 C px 279 -3.600748 10 C s
221 -3.375746 8 C s 163 -3.052346 6 C s
280 -2.830756 10 C px 51 -2.573502 2 C s
251 -1.988397 9 C px 77 1.822954 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731866D+00
MO Center= 1.2D+00, -1.0D-01, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.624516 3 C s 138 1.805047 5 C s
196 -1.811167 7 C s 49 1.555607 2 C py
254 -1.531886 9 C s 163 -1.496201 6 C s
310 -1.459559 12 H s 300 1.349227 11 H s
77 1.264692 3 C px 47 1.224494 2 C s
Vector 277 Occ=0.000000D+00 E= 3.735407D+00
MO Center= 1.3D+00, 2.4D-01, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.365701 10 C s 136 5.925668 5 C py
134 -4.303998 5 C s 47 -4.271058 2 C s
78 -4.153668 3 C py 105 3.100156 4 O s
149 -2.357176 5 C dxy 192 -2.359179 7 C s
281 2.335441 10 C py 164 2.111735 6 C px
Vector 278 Occ=0.000000D+00 E= 3.749133D+00
MO Center= 1.1D+00, 2.1D-01, -4.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.470738 10 C s 80 -1.989400 3 C s
254 1.967212 9 C s 136 1.661713 5 C py
192 -1.590953 7 C s 139 -1.499197 5 C px
138 -1.301523 5 C s 51 1.261695 2 C s
310 -1.226287 12 H s 47 -1.191031 2 C s
Vector 279 Occ=0.000000D+00 E= 3.767977D+00
MO Center= 3.3D-01, 1.3D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.865525 10 C s 250 -4.597167 9 C s
192 -4.114331 7 C s 51 4.093745 2 C s
138 -3.326391 5 C s 136 3.285439 5 C py
196 3.279308 7 C s 135 -3.044821 5 C px
221 2.761546 8 C s 281 2.767525 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774658D+00
MO Center= 1.3D+00, 7.5D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.654320 6 C s 192 -2.952398 7 C s
136 -2.160313 5 C py 221 1.756529 8 C s
134 -1.450056 5 C s 94 -1.354409 3 C dyz
76 1.306175 3 C s 279 -1.228435 10 C s
51 1.150011 2 C s 250 -1.126136 9 C s
Vector 281 Occ=0.000000D+00 E= 3.806494D+00
MO Center= 1.2D+00, 8.8D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.567102 7 C s 254 -3.350701 9 C s
196 2.707663 7 C s 77 -2.386233 3 C px
135 -2.132991 5 C px 340 -1.986977 15 H s
267 1.937831 9 C dyy 279 1.883584 10 C s
163 -1.838417 6 C s 221 -1.786226 8 C s
Vector 282 Occ=0.000000D+00 E= 3.818980D+00
MO Center= 1.5D+00, 9.6D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.252368 7 C s 221 -4.702872 8 C s
250 3.727430 9 C s 279 -3.735866 10 C s
227 -3.367446 8 C py 255 -2.815313 9 C px
222 2.702450 8 C px 196 2.661899 7 C s
254 -2.566447 9 C s 76 -2.531055 3 C s
Vector 283 Occ=0.000000D+00 E= 3.825423D+00
MO Center= 1.2D+00, 6.5D-01, -6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.020458 6 C s 192 -6.085284 7 C s
250 -5.347341 9 C s 134 -5.181177 5 C s
136 -4.383581 5 C py 221 4.022863 8 C s
135 -3.290200 5 C px 165 -3.225263 6 C py
279 2.974437 10 C s 280 2.824403 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848676D+00
MO Center= 1.4D+00, 4.8D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.006390 5 C s 192 6.751481 7 C s
221 -5.408952 8 C s 163 -5.374120 6 C s
227 3.723624 8 C py 279 -3.522645 10 C s
194 -3.070209 7 C py 223 -2.989838 8 C py
281 -2.979001 10 C py 168 -2.712465 6 C px
Vector 285 Occ=0.000000D+00 E= 3.867936D+00
MO Center= 1.2D+00, 6.8D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.795458 7 C s 163 -8.376309 6 C s
279 -7.923865 10 C s 221 -7.511978 8 C s
134 7.172208 5 C s 250 6.132228 9 C s
135 5.236466 5 C px 281 -3.774446 10 C py
194 -3.283562 7 C py 165 3.030196 6 C py
Vector 286 Occ=0.000000D+00 E= 3.874134D+00
MO Center= 4.5D-01, 5.1D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.925334 7 C s 279 -9.929825 10 C s
250 7.917614 9 C s 51 7.582526 2 C s
221 -6.899971 8 C s 163 -6.788033 6 C s
134 5.943217 5 C s 225 -5.444386 8 C s
135 4.952808 5 C px 164 -3.810962 6 C px
Vector 287 Occ=0.000000D+00 E= 3.916339D+00
MO Center= 1.2D+00, 4.3D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.807152 8 C s 76 4.450760 3 C s
135 4.231533 5 C px 192 4.120304 7 C s
254 -4.085374 9 C s 250 3.788343 9 C s
163 -3.436218 6 C s 279 -3.230919 10 C s
275 3.050808 10 C s 77 2.785892 3 C px
Vector 288 Occ=0.000000D+00 E= 3.926934D+00
MO Center= 1.3D+00, 4.0D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.546257 8 C s 163 -3.341594 6 C s
135 3.235417 5 C px 192 3.029032 7 C s
279 -2.706408 10 C s 76 2.690293 3 C s
51 2.630974 2 C s 254 -2.643800 9 C s
196 2.600893 7 C s 250 2.490786 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950771D+00
MO Center= 9.3D-01, 5.3D-01, -6.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.265227 7 C s 163 -4.473598 6 C s
192 3.405206 7 C s 254 -3.325734 9 C s
76 2.904709 3 C s 47 -2.422147 2 C s
135 2.150447 5 C px 236 -2.133293 8 C dxy
105 2.049025 4 O s 168 -2.038410 6 C px
Vector 290 Occ=0.000000D+00 E= 4.000799D+00
MO Center= 6.8D-01, 3.7D-01, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.652705 10 C dyy 350 -4.199591 16 H s
135 -3.615360 5 C px 149 3.273340 5 C dxy
225 -3.234272 8 C s 51 -3.006764 2 C s
340 2.969591 15 H s 265 2.764787 9 C dxy
91 2.698274 3 C dxy 267 -2.511284 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019641D+00
MO Center= 9.2D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.161891 8 C s 168 -4.030201 6 C px
196 4.029569 7 C s 265 3.841229 9 C dxy
279 -3.768634 10 C s 135 3.716116 5 C px
294 3.592624 10 C dxy 350 -3.422840 16 H s
340 3.192875 15 H s 134 3.069841 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056363D+00
MO Center= -5.3D-01, -9.2D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.433814 3 C px 254 -2.386987 9 C s
105 2.279202 4 O s 135 2.099825 5 C px
167 -2.065337 6 C s 139 2.052990 5 C px
80 2.036388 3 C s 284 1.575651 10 C px
255 1.550709 9 C px 140 -1.497612 5 C py
Vector 293 Occ=0.000000D+00 E= 4.102709D+00
MO Center= 2.0D+00, -4.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.024803 3 C s 294 -2.785843 10 C dxy
192 2.459258 7 C s 265 -2.020989 9 C dxy
284 1.986629 10 C px 51 -1.974392 2 C s
254 -1.908242 9 C s 138 1.800658 5 C s
151 -1.728285 5 C dyy 350 1.613128 16 H s
Vector 294 Occ=0.000000D+00 E= 4.117321D+00
MO Center= 1.1D+00, -3.7D-02, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.573020 9 C dxy 294 3.120120 10 C dxy
196 2.968483 7 C s 254 -2.652935 9 C s
192 -2.542588 7 C s 168 -2.204213 6 C px
167 -2.140184 6 C s 178 -2.055352 6 C dxy
238 -1.988475 8 C dyy 340 1.880318 15 H s
Vector 295 Occ=0.000000D+00 E= 4.125495D+00
MO Center= 1.3D+00, 3.6D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.468234 8 C py 168 4.146462 6 C px
283 -3.913284 10 C s 136 -3.670189 5 C py
197 3.417166 7 C px 255 -3.404287 9 C px
149 -3.277729 5 C dxy 284 -3.222131 10 C px
294 3.089200 10 C dxy 51 2.945178 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149717D+00
MO Center= 5.2D-01, -3.5D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.567355 9 C s 80 3.498685 3 C s
134 -2.837955 5 C s 76 2.787070 3 C s
51 -2.587402 2 C s 284 1.608587 10 C px
77 1.573717 3 C px 138 1.551079 5 C s
140 -1.521096 5 C py 139 1.433624 5 C px
Vector 297 Occ=0.000000D+00 E= 4.159073D+00
MO Center= 2.3D+00, -3.8D-01, -3.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.693918 3 C s 80 1.592851 3 C s
254 -1.464386 9 C s 134 -1.178101 5 C s
250 1.104282 9 C s 192 1.070927 7 C s
51 -1.053912 2 C s 284 0.960917 10 C px
225 -0.739953 8 C s 279 -0.715693 10 C s
Vector 298 Occ=0.000000D+00 E= 4.170079D+00
MO Center= 9.1D-01, 1.9D+00, 5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.414673 3 C s 51 1.405767 2 C s
254 1.142084 9 C s 168 1.102337 6 C px
134 1.066274 5 C s 225 -1.020811 8 C s
76 -1.010192 3 C s 325 0.981889 13 H pz
136 -0.976373 5 C py 192 -0.959415 7 C s
Vector 299 Occ=0.000000D+00 E= 4.189558D+00
MO Center= -5.1D-01, -1.4D-01, 7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.709441 5 C s 279 -5.653938 10 C s
51 4.505411 2 C s 76 -3.928115 3 C s
163 -2.550896 6 C s 275 2.275987 10 C s
281 -2.284869 10 C py 192 2.089540 7 C s
130 -2.053458 5 C s 80 -1.840771 3 C s
Vector 300 Occ=0.000000D+00 E= 4.220004D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.399874 5 C s 279 -3.341917 10 C s
76 -2.602986 3 C s 192 2.279473 7 C s
275 1.872885 10 C s 130 -1.784166 5 C s
221 -1.721212 8 C s 250 1.600149 9 C s
91 1.580591 3 C dxy 136 -1.439728 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235926D+00
MO Center= 1.4D+00, 5.5D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.977876 8 C s 196 -3.925103 7 C s
51 3.628273 2 C s 235 3.430551 8 C dxx
330 -3.391609 14 H s 217 3.177643 8 C s
149 -2.743356 5 C dxy 163 -2.484709 6 C s
225 2.388737 8 C s 267 -2.311708 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245810D+00
MO Center= 3.7D-01, -1.2D-02, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.855273 7 C s 221 -4.834348 8 C s
225 3.567034 8 C s 250 3.542681 9 C s
51 -3.136431 2 C s 246 -3.083680 9 C s
279 -3.074233 10 C s 340 3.028012 15 H s
267 -2.792303 9 C dyy 217 2.563145 8 C s
Vector 303 Occ=0.000000D+00 E= 4.248001D+00
MO Center= 1.3D+00, 3.9D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.673908 6 C s 134 -2.974760 5 C s
265 -2.940232 9 C dxy 250 -2.880220 9 C s
149 2.760422 5 C dxy 254 -2.593378 9 C s
80 2.417160 3 C s 178 2.399640 6 C dxy
320 2.402257 13 H s 330 -2.200750 14 H s
Vector 304 Occ=0.000000D+00 E= 4.274245D+00
MO Center= 8.0D-01, 8.3D-02, 6.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.290496 13 H s 163 3.200808 6 C s
51 2.647048 2 C s 159 -2.605934 6 C s
180 -2.615887 6 C dyy 148 2.572803 5 C dxx
47 2.430206 2 C s 178 2.380529 6 C dxy
279 2.360963 10 C s 76 -2.265211 3 C s
Vector 305 Occ=0.000000D+00 E= 4.292356D+00
MO Center= 8.1D-01, 1.3D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.262131 10 C s 134 7.824846 5 C s
250 5.853815 9 C s 51 -3.530006 2 C s
163 -3.330459 6 C s 130 -3.228972 5 C s
139 -3.012461 5 C px 296 2.762364 10 C dyy
148 -2.650481 5 C dxx 221 -2.557951 8 C s
Vector 306 Occ=0.000000D+00 E= 4.331435D+00
MO Center= -7.5D-02, -4.7D-01, 6.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.355294 10 C s 250 -3.890080 9 C s
51 2.714845 2 C s 47 2.652738 2 C s
221 2.550641 8 C s 254 2.432694 9 C s
275 -2.351788 10 C s 296 -2.336699 10 C dyy
350 2.180777 16 H s 225 -2.075726 8 C s
Vector 307 Occ=0.000000D+00 E= 4.352263D+00
MO Center= 1.5D+00, 4.0D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.548185 9 C s 279 -6.324950 10 C s
192 3.747195 7 C s 196 -3.489029 7 C s
221 -3.261827 8 C s 148 3.234500 5 C dxx
164 -2.747238 6 C px 320 2.670729 13 H s
251 -2.609679 9 C px 168 2.498348 6 C px
Vector 308 Occ=0.000000D+00 E= 4.369540D+00
MO Center= 9.9D-01, 1.8D-01, 4.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.283650 8 C s 250 5.751711 9 C s
279 -5.146067 10 C s 350 -4.754424 16 H s
192 4.642510 7 C s 196 -4.555659 7 C s
275 4.238907 10 C s 296 3.914094 10 C dyy
159 3.708118 6 C s 246 -3.599127 9 C s
Vector 309 Occ=0.000000D+00 E= 4.425010D+00
MO Center= 3.0D+00, 4.2D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.657591 8 C s 250 -4.975724 9 C s
223 -4.479906 8 C py 252 -4.208118 9 C py
225 -3.297159 8 C s 283 3.215824 10 C s
281 2.979959 10 C py 227 2.950791 8 C py
265 2.952519 9 C dxy 255 2.898222 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487209D+00
MO Center= 1.5D+00, -3.1D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.718715 9 C s 196 3.456919 7 C s
246 -3.414770 9 C s 238 2.873142 8 C dyy
275 2.867233 10 C s 264 -2.780061 9 C dxx
134 -2.698231 5 C s 254 -2.479013 9 C s
280 -2.458972 10 C px 217 2.389073 8 C s
Vector 311 Occ=0.000000D+00 E= 4.521302D+00
MO Center= 1.4D+00, 5.0D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.279029 5 C py 280 -6.038815 10 C px
223 -5.046626 8 C py 227 5.012626 8 C py
163 -4.881500 6 C s 164 4.390397 6 C px
168 -4.331933 6 C px 251 -4.345376 9 C px
165 4.282153 6 C py 197 -3.914514 7 C px
Vector 312 Occ=0.000000D+00 E= 4.550174D+00
MO Center= 1.5D+00, 3.4D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.591513 10 C dxy 350 -6.533355 16 H s
265 6.042143 9 C dxy 340 5.878936 15 H s
196 -5.117139 7 C s 279 4.918639 10 C s
254 4.739691 9 C s 296 4.426759 10 C dyy
192 4.254385 7 C s 250 -3.663535 9 C s
Vector 313 Occ=0.000000D+00 E= 4.629053D+00
MO Center= 1.1D+00, 3.8D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.104692 5 C s 151 -5.547387 5 C dyy
340 5.146393 15 H s 246 -4.515767 9 C s
130 -4.162626 5 C s 163 -4.174562 6 C s
267 -4.143067 9 C dyy 275 4.108022 10 C s
293 3.910558 10 C dxx 178 3.889156 6 C dxy
Vector 314 Occ=0.000000D+00 E= 4.708530D+00
MO Center= -2.0D+00, -1.6D+00, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.682020 1 Cl s 51 -6.547826 2 C s
5 6.148668 1 Cl s 32 -4.393201 1 Cl dxx
35 -4.354329 1 Cl dyy 37 -4.341594 1 Cl dzz
4 -3.591131 1 Cl s 26 -3.051502 1 Cl dxx
29 -3.058886 1 Cl dyy 31 -3.056330 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.720346D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.481576 3 C s 51 4.798101 2 C s
80 -4.648758 3 C s 178 4.224873 6 C dxy
330 -4.065462 14 H s 320 4.016113 13 H s
163 -3.860544 6 C s 254 3.850411 9 C s
148 3.823853 5 C dxx 225 -3.532771 8 C s
Vector 316 Occ=0.000000D+00 E= 4.843306D+00
MO Center= 1.9D+00, -6.1D-02, -3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.458890 5 C px 250 3.176804 9 C s
80 2.877396 3 C s 320 2.772807 13 H s
178 2.678059 6 C dxy 138 2.628429 5 C s
163 -2.279466 6 C s 254 -2.189034 9 C s
196 -1.960574 7 C s 225 1.835794 8 C s
Vector 317 Occ=0.000000D+00 E= 4.867037D+00
MO Center= -2.7D-01, -3.0D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.025259 2 C s 279 2.979026 10 C s
294 2.490545 10 C dxy 350 -2.325821 16 H s
330 2.272697 14 H s 167 -2.232848 6 C s
192 -2.222256 7 C s 163 2.131264 6 C s
22 -1.969822 1 Cl s 81 1.788298 3 C px
Vector 318 Occ=0.000000D+00 E= 4.990997D+00
MO Center= 1.5D+00, 6.8D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.625320 2 C s 134 -3.324705 5 C s
139 2.625201 5 C px 178 -2.622225 6 C dxy
151 2.494194 5 C dyy 254 -2.276514 9 C s
225 2.091716 8 C s 167 -2.060536 6 C s
279 2.021328 10 C s 221 1.910881 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111250D+00
MO Center= 8.6D-01, 3.6D-01, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.894149 3 C s 138 3.898128 5 C s
139 3.698695 5 C px 225 3.402981 8 C s
196 -3.279304 7 C s 254 -2.497604 9 C s
51 -1.958764 2 C s 131 -1.889779 5 C px
285 -1.601392 10 C py 169 1.479229 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210138D+00
MO Center= -1.5D+00, 2.6D-01, 8.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.396261 2 C s 83 -1.369722 3 C pz
139 1.249724 5 C px 91 1.144100 3 C dxy
53 1.110081 2 C py 81 1.066361 3 C px
104 1.062096 4 O pz 196 -1.041058 7 C s
80 1.027776 3 C s 57 0.919279 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.226510D+00
MO Center= 7.1D-01, 1.5D+00, 4.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.743884 8 C s 168 2.559580 6 C px
254 2.320584 9 C s 140 1.903971 5 C py
226 1.857534 8 C px 167 1.739996 6 C s
189 -1.373351 7 C px 80 -1.348613 3 C s
322 1.314917 13 H s 139 -1.194663 5 C px
Vector 322 Occ=0.000000D+00 E= 5.244225D+00
MO Center= 2.2D+00, 2.7D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.840564 5 C dxy 267 1.826833 9 C dyy
350 1.639035 16 H s 217 -1.458319 8 C s
161 1.430828 6 C py 218 1.400878 8 C px
132 1.393134 5 C py 246 1.387074 9 C s
277 1.344492 10 C py 294 -1.342125 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263474D+00
MO Center= -7.0D-01, 7.3D-01, 5.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.004781 2 C s 225 1.751449 8 C s
283 -1.606632 10 C s 149 -1.358792 5 C dxy
80 -1.328551 3 C s 280 1.289905 10 C px
136 -1.241122 5 C py 250 -1.232014 9 C s
91 -1.196624 3 C dxy 284 -1.152812 10 C px
Vector 324 Occ=0.000000D+00 E= 5.322746D+00
MO Center= 1.7D+00, -8.3D-01, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.291038 9 C dxy 294 3.254759 10 C dxy
296 2.861343 10 C dyy 340 2.676206 15 H s
350 -2.680058 16 H s 267 -2.544434 9 C dyy
246 -2.396148 9 C s 275 2.353961 10 C s
196 -2.080816 7 C s 76 -2.067045 3 C s
Vector 325 Occ=0.000000D+00 E= 5.375301D+00
MO Center= 1.5D+00, 4.8D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.791908 5 C dxy 276 -2.451817 10 C px
51 -2.350122 2 C s 227 2.316504 8 C py
247 -2.215457 9 C px 219 -2.151041 8 C py
132 2.121158 5 C py 283 2.079304 10 C s
236 1.947420 8 C dxy 255 1.826523 9 C px
Vector 326 Occ=0.000000D+00 E= 5.553963D+00
MO Center= -1.2D+00, 1.1D+00, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.687543 5 C dxy 47 -3.210827 2 C s
135 -3.008457 5 C px 77 -2.886606 3 C px
167 -2.607777 6 C s 196 2.195792 7 C s
51 2.049761 2 C s 296 1.988190 10 C dyy
138 -1.969486 5 C s 91 1.924501 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.383679D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.514782 3 C dxy 73 2.073779 3 C px
74 -1.984931 3 C py 151 1.894435 5 C dyy
103 -1.882428 4 O py 163 1.834897 6 C s
294 1.690382 10 C dxy 72 -1.552300 3 C s
93 -1.512866 3 C dyy 102 1.468330 4 O px
Vector 328 Occ=0.000000D+00 E= 6.957167D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.500007 2 C s 196 1.375418 7 C s
225 -1.348645 8 C s 284 1.291525 10 C px
115 1.260140 4 O dxz 167 -1.049982 6 C s
117 0.850612 4 O dyz 283 0.800182 10 C s
138 -0.775053 5 C s 255 0.731446 9 C px
Vector 329 Occ=0.000000D+00 E= 7.022467D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.804708 2 C s 139 1.326512 5 C px
91 -1.286995 3 C dxy 196 -1.247784 7 C s
138 1.153944 5 C s 80 1.071895 3 C s
283 -1.070691 10 C s 47 -1.058827 2 C s
254 -1.051542 9 C s 225 1.028481 8 C s
Vector 330 Occ=0.000000D+00 E= 7.192998D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.412636 4 O dyz 115 -1.160428 4 O dxz
123 -1.044427 4 O dyz 134 -0.868007 5 C s
121 0.853981 4 O dxz 136 0.842157 5 C py
94 -0.658351 3 C dyz 279 0.604255 10 C s
92 0.549306 3 C dxz 135 0.549332 5 C px
Vector 331 Occ=0.000000D+00 E= 7.408390D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.579418 5 C dxy 80 1.361839 3 C s
91 1.310724 3 C dxy 279 -1.276625 10 C s
93 1.253616 3 C dyy 105 -1.191998 4 O s
138 1.196842 5 C s 47 1.138243 2 C s
106 -1.131644 4 O px 78 1.099410 3 C py
Vector 332 Occ=0.000000D+00 E= 7.461097D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.309705 4 O s 134 -3.017961 5 C s
47 -2.870916 2 C s 78 -2.861425 3 C py
279 2.816925 10 C s 90 -2.511830 3 C dxx
51 -2.452503 2 C s 107 -2.413204 4 O py
93 -2.145362 3 C dyy 76 1.872963 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747804D+00
MO Center= 1.8D+00, 3.0D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.584636 9 C s 275 3.278099 10 C s
217 2.976168 8 C s 130 2.788579 5 C s
159 2.497727 6 C s 188 2.427544 7 C s
279 2.390258 10 C s 250 2.272154 9 C s
80 -2.212479 3 C s 134 2.200656 5 C s
Vector 334 Occ=0.000000D+00 E= 8.871034D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.412326 7 C s 275 -3.486422 10 C s
159 3.347351 6 C s 163 3.009240 6 C s
250 -2.787660 9 C s 246 -2.537173 9 C s
192 2.190208 7 C s 279 -1.896277 10 C s
200 -1.785374 7 C dxx 205 -1.789572 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.874915D+00
MO Center= 7.4D-01, 3.3D-01, 5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.175319 2 C s 130 -4.108275 5 C s
134 -3.255372 5 C s 217 3.003942 8 C s
221 2.785110 8 C s 76 -2.639001 3 C s
43 2.491602 2 C s 246 2.130031 9 C s
225 1.985925 8 C s 72 -1.959199 3 C s
Vector 336 Occ=0.000000D+00 E= 8.900003D+00
MO Center= -9.1D-01, -4.8D-01, 8.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.382277 2 C s 43 5.187701 2 C s
55 -2.875040 2 C dxx 58 -2.859474 2 C dyy
60 -2.869199 2 C dzz 61 -2.679319 2 C dxx
66 -2.690150 2 C dzz 64 -2.644907 2 C dyy
254 2.022614 9 C s 196 -1.919573 7 C s
Vector 337 Occ=0.000000D+00 E= 8.987128D+00
MO Center= -5.4D-01, 5.3D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.015566 3 C s 72 5.533590 3 C s
87 -2.825117 3 C dyy 89 -2.803457 3 C dzz
84 -2.786230 3 C dxx 93 -2.626380 3 C dyy
90 -2.386177 3 C dxx 95 -2.372595 3 C dzz
51 -2.160467 2 C s 275 -1.772663 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098421D+00
MO Center= 1.6D+00, 4.8D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.818553 7 C s 279 -6.525543 10 C s
192 -4.526164 7 C s 225 -4.465615 8 C s
134 4.150545 5 C s 188 -3.347283 7 C s
76 -3.220040 3 C s 250 3.229028 9 C s
254 -3.035921 9 C s 275 -3.007455 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117991D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.856113 8 C s 250 5.459655 9 C s
221 -5.088516 8 C s 163 4.933279 6 C s
254 -4.933062 9 C s 134 -4.441088 5 C s
283 -3.619609 10 C s 167 -3.402066 6 C s
139 3.048641 5 C px 168 -3.011094 6 C px
Vector 340 Occ=0.000000D+00 E= 9.221434D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.025257 7 C s 163 6.504934 6 C s
221 6.061411 8 C s 134 -5.754193 5 C s
250 -5.699440 9 C s 279 5.489381 10 C s
196 3.708705 7 C s 225 -3.635653 8 C s
188 -2.912394 7 C s 51 2.579322 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446191D+01
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.450339 1 Cl s 5 4.842227 1 Cl s
3 -3.142769 1 Cl s 26 -2.642247 1 Cl dxx
29 -2.642528 1 Cl dyy 31 -2.641653 1 Cl dzz
51 -2.564913 2 C s 32 -2.125111 1 Cl dxx
35 -2.122502 1 Cl dyy 37 -2.123565 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793831D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.582114 4 O s 105 7.316208 4 O s
113 -3.320558 4 O dxx 116 -3.321533 4 O dyy
118 -3.317055 4 O dzz 124 -2.830111 4 O dzz
119 -2.790827 4 O dxx 122 -2.771201 4 O dyy
80 2.742935 3 C s 51 2.201836 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609717D+01
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.683431 1 Cl py 8 2.661398 1 Cl py
12 -2.034562 1 Cl pz 9 -2.017995 1 Cl pz
14 -1.910672 1 Cl py 196 1.633980 7 C s
80 1.482240 3 C s 284 1.473278 10 C px
15 1.450777 1 Cl pz 254 -1.328589 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620911D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.811656 1 Cl px 7 2.791290 1 Cl px
13 -2.017402 1 Cl px 12 -1.923467 1 Cl pz
9 -1.909865 1 Cl pz 15 1.384369 1 Cl pz
284 -1.226830 10 C px 196 -1.175724 7 C s
255 -1.155623 9 C px 283 -1.146282 10 C s
Vector 345 Occ=0.000000D+00 E= 2.727316D+01
MO Center= -2.4D+00, -1.8D+00, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.016775 2 C s 8 -2.153831 1 Cl py
11 -2.148185 1 Cl py 9 -2.102462 1 Cl pz
12 -2.096673 1 Cl pz 7 -1.926756 1 Cl px
10 -1.922046 1 Cl px 14 1.679716 1 Cl py
15 1.642984 1 Cl pz 13 1.498068 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458674D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.413704 7 C s 254 3.159994 9 C s
279 3.103715 10 C s 196 -2.990642 7 C s
47 2.835813 2 C s 80 -2.827761 3 C s
192 2.831465 7 C s 246 2.807466 9 C s
184 -2.316995 7 C s 159 2.255857 6 C s
Vector 347 Occ=0.000000D+00 E= 3.525751D+01
MO Center= -1.1D+00, -5.6D-01, 8.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.847714 2 C s 43 4.697894 2 C s
39 -4.188939 2 C s 61 -3.013426 2 C dxx
64 -2.990172 2 C dyy 66 -2.984335 2 C dzz
196 -2.682813 7 C s 225 2.689154 8 C s
60 -2.580903 2 C dzz 55 -2.558920 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569663D+01
MO Center= 1.5D+00, 7.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.081883 3 C s 221 -5.071462 8 C s
225 3.844628 8 C s 217 -3.395050 8 C s
163 3.286806 6 C s 47 -2.814762 2 C s
213 2.595397 8 C s 159 2.562818 6 C s
192 2.540952 7 C s 246 -2.321421 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584117D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.419648 9 C s 196 6.249989 7 C s
254 -4.785381 9 C s 192 -4.718655 7 C s
188 -3.956673 7 C s 140 -3.688361 5 C py
168 -3.296347 6 C px 279 -3.301464 10 C s
76 2.844649 3 C s 184 2.774671 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593496D+01
MO Center= 1.2D+00, 3.5D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.538469 7 C s 225 -6.104365 8 C s
279 -5.789319 10 C s 221 4.270037 8 C s
76 -4.227848 3 C s 163 3.632389 6 C s
275 -3.417642 10 C s 138 -3.311168 5 C s
159 3.266018 6 C s 283 3.108378 10 C s
Vector 351 Occ=0.000000D+00 E= 3.614512D+01
MO Center= 7.1D-01, 7.1D-01, -1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.228591 8 C s 221 -5.051265 8 C s
163 4.404941 6 C s 76 -4.258009 3 C s
250 4.247759 9 C s 254 -4.043979 9 C s
283 -3.945309 10 C s 72 -3.643467 3 C s
134 -3.380192 5 C s 80 3.283864 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625367D+01
MO Center= 6.6D-01, 2.3D-01, -1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.726932 5 C s 225 -4.320426 8 C s
76 -4.256052 3 C s 130 4.032598 5 C s
275 3.514235 10 C s 126 -3.167434 5 C s
151 -2.799529 5 C dyy 271 -2.163383 10 C s
250 -2.142248 9 C s 168 2.128577 6 C px
Vector 353 Occ=0.000000D+00 E= 3.651610D+01
MO Center= 1.4D+00, 6.0D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.216149 6 C s 192 -5.526362 7 C s
134 -5.424169 5 C s 279 5.222698 10 C s
221 5.073916 8 C s 250 -5.069601 9 C s
76 3.928763 3 C s 196 3.428160 7 C s
225 -3.321126 8 C s 275 3.258009 10 C s
Vector 354 Occ=0.000000D+00 E= 6.751147D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.395756 4 O s 101 5.182632 4 O s
97 -4.359521 4 O s 80 3.128718 3 C s
96 2.717305 4 O s 124 -2.585447 4 O dzz
119 -2.563068 4 O dxx 122 -2.553195 4 O dyy
51 2.451649 2 C s 254 -2.418836 9 C s
Vector 355 Occ=0.000000D+00 E= 2.212348D+02
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766738 1 Cl s
1 -1.555302 1 Cl s 6 1.225258 1 Cl s
5 1.081925 1 Cl s 4 0.775811 1 Cl s
26 -0.624813 1 Cl dxx 29 -0.624851 1 Cl dyy
31 -0.624648 1 Cl dzz 51 -0.599515 2 C s
center of mass
--------------
x = -0.11159219 y = 0.00105174 z = -0.02210534
moments of inertia (a.u.)
------------------
1113.383670337694 -703.159915035978 324.263468679439
-703.159915035978 2334.104097704431 7.027675192285
324.263468679439 7.027675192285 3173.660317707068
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.886029 -0.155965 -0.155965 -1.574099
1 0 1 0 -2.880891 -1.533410 -1.533410 0.185930
1 0 0 1 0.983168 0.448413 0.448413 0.086342
2 2 0 0 -77.199083 -612.801609 -612.801609 1148.404135
2 1 1 0 -12.922713 -179.007669 -179.007669 345.092625
2 1 0 1 1.976858 92.698793 92.698793 -183.420729
2 0 2 0 -70.103508 -289.141268 -289.141268 508.179028
2 0 1 1 1.612153 4.631241 4.631241 -7.650329
2 0 0 2 -52.481375 -66.758493 -66.758493 81.035611
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.524244 -3.410882 -0.316547 -0.000361 -0.000365 -0.000396
2 C -2.985169 -1.382238 2.048775 0.000466 0.001104 0.002206
3 C -1.873614 1.012199 0.832293 -0.002032 -0.000093 -0.000192
4 O -3.272496 2.852347 0.715904 0.001504 -0.000857 0.000009
5 C 0.791832 1.013427 0.076987 0.000640 -0.000332 -0.000002
6 C 2.095812 3.339394 -0.170477 0.000528 0.000217 -0.000273
7 C 4.643822 3.581028 -0.884550 0.000002 0.000201 0.000160
8 C 5.832131 1.231819 -1.287265 -0.000321 0.000881 0.000043
9 C 4.667404 -1.128138 -0.933561 -0.001325 -0.000680 0.000240
10 C 2.141561 -1.253347 -0.270518 0.000419 0.000068 -0.000207
11 H -1.599179 -2.572985 2.968981 -0.000159 -0.000224 -0.000452
12 H -4.484344 -0.832318 3.327976 0.000037 -0.000303 -0.000864
13 H 1.002351 5.013805 0.296352 0.000174 0.000176 -0.000342
14 H 7.785183 1.195279 -1.949231 0.000083 0.000147 0.000398
15 H 5.714397 -2.867374 -1.258963 -0.000012 -0.000322 -0.000470
16 H 1.216934 -3.069140 -0.114817 0.000356 0.000381 0.000144
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 66.37 |
----------------------------------------
| WALL | 0.03 | 66.60 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -844.00558174 -6.4D-05 0.00159 0.00035 0.01638 0.05038 2868.2
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 1.83914 0.00064
2 Stretch 2 3 1.53814 0.00003
3 Stretch 2 11 1.08263 -0.00018
4 Stretch 2 12 1.08272 -0.00065
5 Stretch 3 4 1.22474 -0.00159
6 Stretch 3 5 1.46603 0.00061
7 Stretch 5 6 1.41714 0.00073
8 Stretch 5 10 1.40813 -0.00040
9 Stretch 6 7 1.40612 -0.00060
10 Stretch 6 13 1.08671 -0.00003
11 Stretch 7 8 1.40935 -0.00040
12 Stretch 8 9 1.40517 0.00090
13 Stretch 8 14 1.09143 -0.00005
14 Stretch 9 10 1.38349 -0.00099
15 Stretch 9 15 1.08797 0.00034
16 Stretch 10 16 1.08142 -0.00049
17 Bend 1 2 3 111.42959 -0.00008
18 Bend 1 2 11 105.44943 -0.00012
19 Bend 1 2 12 104.94595 -0.00019
20 Bend 2 3 4 116.41514 0.00013
21 Bend 2 3 5 118.84197 0.00051
22 Bend 3 2 11 114.11861 0.00016
23 Bend 3 2 12 108.69037 0.00007
24 Bend 3 5 6 119.60737 -0.00011
25 Bend 3 5 10 121.54999 0.00004
26 Bend 4 3 5 124.57325 -0.00065
27 Bend 5 6 7 124.80113 0.00006
28 Bend 5 6 13 115.33437 0.00014
29 Bend 5 10 9 118.84021 0.00003
30 Bend 5 10 16 121.16159 0.00003
31 Bend 6 5 10 118.73944 0.00007
32 Bend 6 7 8 112.84710 -0.00031
33 Bend 7 6 13 119.83665 -0.00020
34 Bend 7 8 9 124.61698 0.00018
35 Bend 7 8 14 119.12144 -0.00017
36 Bend 8 9 10 120.00738 -0.00001
37 Bend 8 9 15 120.48914 0.00005
38 Bend 9 8 14 116.25428 -0.00001
39 Bend 9 10 16 119.93371 -0.00007
40 Bend 10 9 15 119.44693 -0.00003
41 Bend 11 2 12 111.81473 0.00013
42 Torsion 1 2 3 4 89.97707 0.00003
43 Torsion 1 2 3 5 -94.53885 -0.00010
44 Torsion 2 3 5 6 -157.19233 0.00007
45 Torsion 2 3 5 10 19.06687 0.00011
46 Torsion 3 5 6 7 -179.88228 -0.00010
47 Torsion 3 5 6 13 2.04913 -0.00007
48 Torsion 3 5 10 9 -178.68537 -0.00001
49 Torsion 3 5 10 16 4.23715 -0.00000
50 Torsion 4 3 2 11 -150.73054 -0.00008
51 Torsion 4 3 2 12 -25.19028 0.00026
52 Torsion 4 3 5 6 17.89486 -0.00002
53 Torsion 4 3 5 10 -165.84594 0.00002
54 Torsion 5 3 2 11 24.75353 -0.00020
55 Torsion 5 3 2 12 150.29379 0.00014
56 Torsion 5 6 7 8 -1.39428 0.00013
57 Torsion 5 10 9 8 -0.99414 0.00013
58 Torsion 5 10 9 15 -178.27296 0.00009
59 Torsion 6 5 10 9 -2.39462 0.00003
60 Torsion 6 5 10 16 -179.47210 0.00003
61 Torsion 6 7 8 9 -2.29488 0.00004
62 Torsion 6 7 8 14 176.68406 0.00008
63 Torsion 7 6 5 10 3.75329 -0.00014
64 Torsion 7 8 9 10 3.56618 -0.00014
65 Torsion 7 8 9 15 -179.18371 -0.00010
66 Torsion 8 7 6 13 176.59327 0.00010
67 Torsion 8 9 10 16 176.12010 0.00013
68 Torsion 10 5 6 13 -174.31529 -0.00011
69 Torsion 10 9 8 14 -175.43924 -0.00018
70 Torsion 14 8 9 15 1.81087 -0.00014
71 Torsion 15 9 10 16 -1.15872 0.00009
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12031E-06
Largest S eigenvalue : 4.70319E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 2.74D-06 4.70D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 2872.1
Time prior to 1st pass: 2872.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0055526971 -1.37D+03 2.07D-04 3.04D-04 2902.3
d= 0,ls=0.0,diis 2 -844.0056115944 -5.89D-05 1.41D-04 8.68D-06 2927.1
d= 0,ls=0.0,diis 3 -844.0056114757 1.19D-07 7.55D-05 1.57D-05 2954.1
d= 0,ls=0.0,diis 4 -844.0056136518 -2.18D-06 2.56D-05 1.91D-06 2980.8
d= 0,ls=0.0,diis 5 -844.0056139189 -2.67D-07 6.28D-06 3.21D-07 3005.6
Total DFT energy = -844.005613918944
One electron energy = -2219.919201631281
Coulomb energy = 927.927343813739
Exchange-Corr. energy = -82.673762084681
Nuclear repulsion energy = 530.660005983279
Numeric. integr. density = 79.999954980948
Total iterative time = 133.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014416D+02
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898753D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463359 4 O s
105 0.041051 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013781D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565231 3 C s 68 0.452962 3 C s
76 0.065764 3 C s 72 0.031253 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012654D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453220 2 C s
47 0.072313 2 C s 43 0.027495 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003794D+01
MO Center= 5.2D-01, 3.7D-01, 1.6D-02, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.524613 5 C s 126 0.420122 5 C s
270 0.210051 10 C s 271 0.168251 10 C s
134 0.050730 5 C s 130 0.033373 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003718D+01
MO Center= 1.0D+00, -5.0D-01, -1.1D-01, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.524184 10 C s 271 0.419905 10 C s
125 -0.210246 5 C s 126 -0.168415 5 C s
279 0.044436 10 C s 196 -0.041188 7 C s
275 0.034441 10 C s 225 0.028819 8 C s
Vector 7 Occ=2.000000D+00 E=-1.002977D+01
MO Center= 2.5D+00, -6.0D-01, -4.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564565 9 C s 242 0.452390 9 C s
250 0.059203 9 C s 225 0.036052 8 C s
246 0.033918 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001695D+01
MO Center= 3.1D+00, 6.5D-01, -6.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565057 8 C s 213 0.452829 8 C s
221 0.066101 8 C s 225 -0.056072 8 C s
217 0.031618 8 C s 196 0.025145 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001349D+01
MO Center= 1.1D+00, 1.8D+00, -8.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565155 6 C s 155 0.452841 6 C s
163 0.056856 6 C s 159 0.034392 6 C s
167 -0.027188 6 C s 254 -0.026404 9 C s
Vector 10 Occ=2.000000D+00 E=-9.962497D+00
MO Center= 2.5D+00, 1.9D+00, -4.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565172 7 C s 184 0.453264 7 C s
196 -0.058863 7 C s 192 0.044906 7 C s
188 0.037657 7 C s 254 0.033755 9 C s
225 0.028190 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355386D+00
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500766 1 Cl s
2 -0.327285 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119729D+00
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.827532 1 Cl pz 8 0.727348 1 Cl py
7 0.554654 1 Cl px 12 0.223772 1 Cl pz
11 0.196684 1 Cl py 10 0.149987 1 Cl px
15 0.035557 1 Cl pz 14 0.031238 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.110225D+00
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.908425 1 Cl pz 8 -0.743447 1 Cl py
7 -0.380457 1 Cl px 12 0.245565 1 Cl pz
11 -0.200970 1 Cl py 10 -0.102848 1 Cl px
15 0.038365 1 Cl pz 14 -0.031382 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.110082D+00
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.034449 1 Cl px 8 -0.663730 1 Cl py
10 0.279632 1 Cl px 11 -0.179418 1 Cl py
9 -0.109959 1 Cl pz 13 0.043661 1 Cl px
12 -0.029725 1 Cl pz 14 -0.028019 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.140027D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473415 4 O s 105 0.326297 4 O s
72 0.218022 3 C s 97 -0.162420 4 O s
96 -0.105423 4 O s 76 0.099108 3 C s
68 -0.097091 3 C s 103 -0.089779 4 O py
74 0.074643 3 C py 43 0.068141 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462445D-01
MO Center= -2.1D+00, -1.4D+00, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584258 1 Cl s 4 -0.327027 1 Cl s
43 0.251316 2 C s 6 0.221856 1 Cl s
3 -0.181492 1 Cl s 2 0.088867 1 Cl s
39 -0.088132 2 C s 101 -0.084738 4 O s
22 0.077438 1 Cl s 105 -0.070774 4 O s
Vector 17 Occ=2.000000D+00 E=-6.999590D-01
MO Center= 1.3D+00, 2.1D-01, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.256122 10 C s 130 0.251550 5 C s
246 0.210304 9 C s 159 0.175088 6 C s
217 0.166240 8 C s 5 -0.114522 1 Cl s
188 0.111738 7 C s 134 0.098352 5 C s
126 -0.094753 5 C s 271 -0.094401 10 C s
Vector 18 Occ=2.000000D+00 E=-6.192656D-01
MO Center= 2.4D-01, -1.1D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.262488 1 Cl s 43 -0.205517 2 C s
246 0.204900 9 C s 72 -0.201528 3 C s
217 0.196633 8 C s 130 -0.182297 5 C s
4 -0.146967 1 Cl s 101 0.138121 4 O s
6 0.124387 1 Cl s 105 0.118966 4 O s
Vector 19 Occ=2.000000D+00 E=-5.868072D-01
MO Center= 3.7D-01, 1.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.253169 6 C s 43 -0.237167 2 C s
5 0.225060 1 Cl s 246 -0.206389 9 C s
130 0.173653 5 C s 4 -0.125214 1 Cl s
6 0.108255 1 Cl s 275 -0.105395 10 C s
163 0.102896 6 C s 51 0.100265 2 C s
Vector 20 Occ=2.000000D+00 E=-5.714810D-01
MO Center= 1.0D+00, 2.2D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.250471 10 C s 188 0.229987 7 C s
217 0.211074 8 C s 43 0.208582 2 C s
5 -0.166271 1 Cl s 159 0.154223 6 C s
279 -0.108937 10 C s 130 -0.095873 5 C s
4 0.092461 1 Cl s 271 0.092875 10 C s
Vector 21 Occ=2.000000D+00 E=-4.817781D-01
MO Center= 6.5D-01, 3.4D-01, 5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.244595 3 C s 217 0.210895 8 C s
159 -0.175504 6 C s 275 -0.148860 10 C s
43 -0.131013 2 C s 131 -0.125782 5 C px
101 -0.115591 4 O s 105 -0.109015 4 O s
73 0.096128 3 C px 76 0.094056 3 C s
Vector 22 Occ=2.000000D+00 E=-4.400564D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234577 9 C s 188 -0.194688 7 C s
159 0.164959 6 C s 275 -0.162477 10 C s
132 0.138469 5 C py 219 -0.119563 8 C py
340 0.116367 15 H s 250 0.107619 9 C s
217 -0.102782 8 C s 128 0.097426 5 C py
Vector 23 Occ=2.000000D+00 E=-4.020385D-01
MO Center= -3.0D-02, 2.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.217784 3 C s 51 -0.172262 2 C s
130 -0.172640 5 C s 188 0.148138 7 C s
105 -0.144643 4 O s 101 -0.140367 4 O s
45 0.137279 2 C py 76 0.119986 3 C s
217 -0.113175 8 C s 103 -0.103807 4 O py
Vector 24 Occ=2.000000D+00 E=-3.804234D-01
MO Center= -1.1D-01, -3.0D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -0.139695 10 C py 196 0.136695 7 C s
45 -0.133810 2 C py 300 0.127745 11 H s
350 0.125959 16 H s 44 0.123336 2 C px
167 -0.123794 6 C s 51 0.123010 2 C s
254 -0.106292 9 C s 131 -0.104813 5 C px
Vector 25 Occ=2.000000D+00 E=-3.395459D-01
MO Center= 6.9D-02, -3.3D-01, 3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.182182 2 C px 310 -0.144678 12 H s
40 0.128169 2 C px 48 0.121950 2 C px
350 -0.116174 16 H s 309 -0.113738 12 H s
330 -0.112115 14 H s 16 0.107666 1 Cl px
218 -0.105120 8 C px 277 0.102469 10 C py
Vector 26 Occ=2.000000D+00 E=-3.305799D-01
MO Center= -7.0D-01, 3.8D-03, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.179387 1 Cl py 46 -0.171058 2 C pz
102 -0.151380 4 O px 51 -0.144377 2 C s
74 -0.135416 3 C py 50 -0.128681 2 C pz
196 -0.128476 7 C s 105 0.121509 4 O s
106 -0.117476 4 O px 8 -0.116544 1 Cl py
Vector 27 Occ=2.000000D+00 E=-3.236311D-01
MO Center= -1.3D+00, -2.3D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.211501 1 Cl pz 17 0.169427 1 Cl py
75 -0.143962 3 C pz 6 -0.142819 1 Cl s
9 -0.136697 1 Cl pz 45 -0.129055 2 C py
102 0.115701 4 O px 16 0.114408 1 Cl px
8 -0.110324 1 Cl py 44 -0.109410 2 C px
Vector 28 Occ=2.000000D+00 E=-3.011869D-01
MO Center= -5.5D-02, 5.8D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192863 4 O py 105 0.179661 4 O s
73 0.169940 3 C px 188 0.143076 7 C s
99 0.136817 4 O py 107 0.131356 4 O py
101 0.121312 4 O s 69 0.118053 3 C px
131 -0.113439 5 C px 102 -0.097307 4 O px
Vector 29 Occ=2.000000D+00 E=-2.784356D-01
MO Center= 9.5D-01, 2.8D-01, -9.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.176108 9 C px 276 -0.169820 10 C px
103 -0.140126 4 O py 225 -0.139063 8 C s
243 0.125235 9 C px 160 0.123453 6 C px
272 -0.119657 10 C px 132 -0.118401 5 C py
340 0.109312 15 H s 189 -0.103364 7 C px
Vector 30 Occ=2.000000D+00 E=-2.730230D-01
MO Center= 1.6D+00, 5.5D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201990 9 C py 161 0.191211 6 C py
219 -0.148311 8 C py 244 0.140537 9 C py
157 0.133039 6 C py 340 -0.124528 15 H s
252 0.118647 9 C py 132 -0.113522 5 C py
320 0.107315 13 H s 215 -0.105315 8 C py
Vector 31 Occ=2.000000D+00 E=-2.543960D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.258500 2 C s 104 -0.232408 4 O pz
18 -0.201377 1 Cl pz 108 -0.197654 4 O pz
75 -0.164181 3 C pz 100 -0.158739 4 O pz
9 0.128192 1 Cl pz 21 -0.116675 1 Cl pz
79 -0.111618 3 C pz 71 -0.110800 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342000D-01
MO Center= 1.5D+00, 7.4D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180531 10 C py 132 -0.143898 5 C py
218 0.144454 8 C px 350 -0.144550 16 H s
161 0.137327 6 C py 273 0.126782 10 C py
330 0.126074 14 H s 349 -0.124323 16 H s
281 0.120190 10 C py 351 -0.106809 16 H s
Vector 33 Occ=2.000000D+00 E=-2.095276D-01
MO Center= 3.3D-01, -1.8D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.215738 1 Cl px 17 -0.161513 1 Cl py
278 -0.155445 10 C pz 19 0.148049 1 Cl px
249 -0.138771 9 C pz 7 -0.135043 1 Cl px
196 0.131543 7 C s 104 0.122212 4 O pz
282 -0.118731 10 C pz 133 -0.117942 5 C pz
Vector 34 Occ=2.000000D+00 E=-2.070040D-01
MO Center= -2.1D+00, -1.3D+00, -5.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.374518 3 C s 18 0.368684 1 Cl pz
17 -0.334727 1 Cl py 51 -0.303309 2 C s
254 -0.293239 9 C s 21 0.255387 1 Cl pz
82 -0.235973 3 C py 284 0.230927 10 C px
9 -0.229631 1 Cl pz 20 -0.226802 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.986774D-01
MO Center= -1.4D+00, -1.1D+00, -4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.400243 1 Cl px 284 0.384005 10 C px
80 0.330950 3 C s 255 0.308170 9 C px
19 0.283725 1 Cl px 254 -0.276497 9 C s
168 -0.266735 6 C px 167 -0.264467 6 C s
196 0.260220 7 C s 225 -0.258818 8 C s
Vector 36 Occ=2.000000D+00 E=-1.791162D-01
MO Center= 2.0D+00, 1.1D+00, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.179174 6 C px 189 -0.166245 7 C px
218 0.158031 8 C px 320 -0.131396 13 H s
156 0.125212 6 C px 225 -0.123361 8 C s
185 -0.122447 7 C px 330 0.120123 14 H s
219 -0.115812 8 C py 214 0.109671 8 C px
Vector 37 Occ=2.000000D+00 E=-1.329773D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269096 4 O px 106 0.259873 4 O px
103 0.204242 4 O py 107 0.194893 4 O py
98 0.186817 4 O px 104 -0.152412 4 O pz
196 0.149815 7 C s 108 -0.145105 4 O pz
99 0.143397 4 O py 51 0.139229 2 C s
Vector 38 Occ=2.000000D+00 E=-1.051199D-01
MO Center= 1.4D+00, 5.3D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209811 5 C pz 249 -0.188785 9 C pz
137 0.178910 5 C pz 220 -0.176172 8 C pz
253 -0.171687 9 C pz 162 0.145305 6 C pz
224 -0.142581 8 C pz 104 -0.138004 4 O pz
129 0.137683 5 C pz 108 -0.130534 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.799523D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.207775 3 C s 278 0.205392 10 C pz
191 -0.200593 7 C pz 282 0.191722 10 C pz
284 0.178385 10 C px 162 -0.175615 6 C pz
195 -0.156858 7 C pz 254 -0.155056 9 C s
166 -0.153604 6 C pz 255 0.145032 9 C px
Vector 40 Occ=2.000000D+00 E=-7.563947D-03
MO Center= 2.5D+00, 2.0D+00, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.647970 9 C s 80 -0.286921 3 C s
192 0.276943 7 C s 190 0.266151 7 C py
194 0.245920 7 C py 283 0.243778 10 C s
225 -0.239358 8 C s 139 -0.231903 5 C px
188 0.232237 7 C s 196 -0.229949 7 C s
Vector 41 Occ=0.000000D+00 E= 5.487606D-02
MO Center= -8.0D-01, 3.7D-02, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.120130 7 C s 22 -0.943877 1 Cl s
139 -0.726562 5 C px 53 -0.501806 2 C py
225 -0.474324 8 C s 352 0.405770 16 H s
138 -0.384807 5 C s 285 0.380102 10 C py
54 -0.345922 2 C pz 284 0.344739 10 C px
Vector 42 Occ=0.000000D+00 E= 8.559872D-02
MO Center= -1.1D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.483646 2 C s 225 3.778955 8 C s
196 -2.597139 7 C s 312 -2.496518 12 H s
139 2.325901 5 C px 284 -2.240001 10 C px
302 -2.084151 11 H s 342 -2.003246 15 H s
254 1.941560 9 C s 256 -1.752099 9 C py
Vector 43 Occ=0.000000D+00 E= 9.780699D-02
MO Center= 1.8D+00, -2.0D+00, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.009793 5 C px 225 4.763646 8 C s
342 -4.748897 15 H s 80 3.800697 3 C s
255 3.592985 9 C px 138 3.045793 5 C s
167 -2.990648 6 C s 254 -2.764522 9 C s
256 -2.722034 9 C py 312 2.569848 12 H s
Vector 44 Occ=0.000000D+00 E= 1.065836D-01
MO Center= -1.3D+00, -1.4D+00, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.061387 7 C s 22 -3.329681 1 Cl s
51 3.230236 2 C s 352 2.978470 16 H s
284 2.900134 10 C px 254 -2.231177 9 C s
312 2.068942 12 H s 54 -1.797106 2 C pz
285 1.733106 10 C py 140 -1.660983 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158383D-01
MO Center= 1.1D+00, -9.3D-01, 6.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.154630 7 C s 312 -3.992662 12 H s
332 -3.855373 14 H s 352 3.492516 16 H s
302 3.352203 11 H s 285 2.981896 10 C py
226 2.901443 8 C px 52 -2.318633 2 C px
254 -2.320207 9 C s 284 1.758899 10 C px
Vector 46 Occ=0.000000D+00 E= 1.294999D-01
MO Center= 2.5D+00, -7.6D-01, -3.7D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.077752 3 C s 225 8.059159 8 C s
226 -7.711795 8 C px 332 7.370264 14 H s
138 7.046050 5 C s 51 -6.855986 2 C s
342 -5.739787 15 H s 196 -4.999083 7 C s
254 -5.018160 9 C s 302 4.482315 11 H s
Vector 47 Occ=0.000000D+00 E= 1.326411D-01
MO Center= -1.6D-02, 2.6D+00, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.346956 9 C s 80 -12.593628 3 C s
139 -10.495918 5 C px 322 7.607854 13 H s
284 -7.367429 10 C px 196 -7.281332 7 C s
168 6.101990 6 C px 169 -5.692530 6 C py
140 5.450255 5 C py 81 -5.379828 3 C px
Vector 48 Occ=0.000000D+00 E= 1.420034D-01
MO Center= 1.3D+00, 3.6D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.400008 9 C s 80 -3.267434 3 C s
168 3.275153 6 C px 322 3.259507 13 H s
352 -3.208487 16 H s 225 -2.944369 8 C s
196 -2.926071 7 C s 140 2.553182 5 C py
342 2.457816 15 H s 226 2.281811 8 C px
Vector 49 Occ=0.000000D+00 E= 1.448232D-01
MO Center= 9.1D-01, -7.9D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.499280 16 H s 225 6.625278 8 C s
256 -5.233955 9 C py 302 -5.026409 11 H s
342 -4.935823 15 H s 285 4.778155 10 C py
283 -4.640359 10 C s 168 -3.354367 6 C px
332 3.192356 14 H s 226 -3.149424 8 C px
Vector 50 Occ=0.000000D+00 E= 1.606446D-01
MO Center= -9.2D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.273276 8 C s 283 -6.989380 10 C s
256 -5.474039 9 C py 352 5.298444 16 H s
342 -4.292002 15 H s 254 -4.002043 9 C s
285 2.869002 10 C py 22 2.638713 1 Cl s
167 -2.610934 6 C s 51 -2.311602 2 C s
Vector 51 Occ=0.000000D+00 E= 1.639979D-01
MO Center= -9.6D-01, -3.3D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.347257 2 C s 80 -9.517900 3 C s
82 6.376260 3 C py 138 -5.619845 5 C s
196 5.379261 7 C s 256 -5.185203 9 C py
283 -5.009646 10 C s 285 4.924081 10 C py
53 4.071757 2 C py 322 -3.969544 13 H s
Vector 52 Occ=0.000000D+00 E= 1.677778D-01
MO Center= -1.4D-01, -7.7D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.921799 8 C s 283 -8.740511 10 C s
139 8.655472 5 C px 51 8.196567 2 C s
254 -7.387719 9 C s 196 -5.952496 7 C s
138 5.475745 5 C s 54 -4.921789 2 C pz
256 -4.902883 9 C py 22 -4.439359 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.773930D-01
MO Center= -1.7D+00, -2.6D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.103563 7 C s 51 -7.113969 2 C s
284 7.148034 10 C px 225 -6.592475 8 C s
168 -5.088311 6 C px 82 -4.683488 3 C py
138 -4.497144 5 C s 139 -4.462844 5 C px
283 4.111938 10 C s 197 -3.596671 7 C px
Vector 54 Occ=0.000000D+00 E= 1.850709D-01
MO Center= 5.4D-03, 2.1D-01, 2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.701576 7 C s 254 -16.142128 9 C s
80 10.912101 3 C s 284 10.883289 10 C px
140 -10.468455 5 C py 225 -10.506702 8 C s
168 -9.851168 6 C px 255 7.609599 9 C px
283 7.238557 10 C s 197 -5.731254 7 C px
Vector 55 Occ=0.000000D+00 E= 1.894500D-01
MO Center= -6.1D-03, -2.1D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.099836 9 C s 80 -4.885150 3 C s
284 -3.507471 10 C px 312 -3.232135 12 H s
139 -3.101354 5 C px 283 2.297927 10 C s
81 -2.012320 3 C px 22 1.931896 1 Cl s
54 1.771004 2 C pz 196 -1.772533 7 C s
Vector 56 Occ=0.000000D+00 E= 1.965527D-01
MO Center= 5.4D-02, -5.4D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.375798 5 C px 80 17.948235 3 C s
254 -14.882813 9 C s 196 -14.436426 7 C s
138 14.202672 5 C s 225 13.581378 8 C s
51 11.893319 2 C s 167 -9.750596 6 C s
285 -7.225145 10 C py 283 -7.181675 10 C s
Vector 57 Occ=0.000000D+00 E= 2.042737D-01
MO Center= 1.6D+00, 1.6D-01, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.323276 7 C s 225 -14.279169 8 C s
284 11.793551 10 C px 283 9.298862 10 C s
140 -8.050203 5 C py 254 -8.012803 9 C s
255 7.888731 9 C px 80 7.719545 3 C s
168 -5.578122 6 C px 197 -5.200577 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089233D-01
MO Center= 1.6D+00, -1.2D+00, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.601699 2 C s 139 11.094440 5 C px
167 -9.228062 6 C s 255 8.637996 9 C px
342 -5.951763 15 H s 225 5.834778 8 C s
285 -5.497639 10 C py 81 5.452802 3 C px
227 5.468674 8 C py 140 -5.077526 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130414D-01
MO Center= 4.9D-01, 6.0D-01, 3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.331041 2 C s 139 14.724226 5 C px
167 -12.001586 6 C s 81 9.860371 3 C px
254 -9.887939 9 C s 255 7.137039 9 C px
284 7.145514 10 C px 83 -7.062121 3 C pz
82 5.524405 3 C py 53 5.176616 2 C py
Vector 60 Occ=0.000000D+00 E= 2.171020D-01
MO Center= 3.8D-01, -4.5D-01, 1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.332381 8 C s 51 -23.513161 2 C s
138 16.067789 5 C s 80 11.459883 3 C s
81 -9.214348 3 C px 196 -9.177496 7 C s
283 -8.623596 10 C s 256 -8.564009 9 C py
226 -6.994628 8 C px 22 6.652597 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.184879D-01
MO Center= -9.4D-01, -4.7D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -17.554894 9 C s 196 17.457629 7 C s
284 7.674287 10 C px 140 -6.954233 5 C py
352 6.909792 16 H s 283 -6.581540 10 C s
256 -5.785875 9 C py 312 5.275082 12 H s
52 4.935368 2 C px 80 4.862302 3 C s
Vector 62 Occ=0.000000D+00 E= 2.254038D-01
MO Center= -3.7D-01, 1.5D-02, 8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.800314 10 C s 225 -9.328829 8 C s
256 8.962175 9 C py 284 8.773249 10 C px
227 8.228548 8 C py 255 6.924041 9 C px
312 6.853042 12 H s 285 -5.527240 10 C py
51 -5.458275 2 C s 80 5.189063 3 C s
Vector 63 Occ=0.000000D+00 E= 2.300957D-01
MO Center= 1.0D+00, -1.4D+00, 6.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.421155 8 C s 256 -13.030031 9 C py
283 -11.005289 10 C s 285 10.113270 10 C py
80 -9.400069 3 C s 284 -7.459464 10 C px
342 -6.959690 15 H s 302 6.766012 11 H s
51 -6.438462 2 C s 227 -6.235389 8 C py
Vector 64 Occ=0.000000D+00 E= 2.366557D-01
MO Center= 2.7D-02, -5.0D-01, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.621483 5 C px 80 13.420356 3 C s
254 -11.747854 9 C s 81 10.612405 3 C px
196 -9.678392 7 C s 285 -9.588509 10 C py
22 9.503042 1 Cl s 167 -8.326508 6 C s
255 8.253833 9 C px 53 8.143645 2 C py
Vector 65 Occ=0.000000D+00 E= 2.440915D-01
MO Center= 1.5D+00, 5.0D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.241718 9 C s 80 -17.425665 3 C s
284 -14.834998 10 C px 196 -14.548323 7 C s
225 10.454082 8 C s 139 -7.421796 5 C px
226 -6.871394 8 C px 352 -6.354682 16 H s
332 6.125850 14 H s 168 5.931187 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465388D-01
MO Center= 1.3D+00, -3.1D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.297515 3 C s 51 18.547972 2 C s
138 -14.431673 5 C s 254 11.133837 9 C s
226 10.411974 8 C px 225 -9.943361 8 C s
196 9.011012 7 C s 255 -7.290164 9 C px
332 -6.887370 14 H s 139 -6.612078 5 C px
Vector 67 Occ=0.000000D+00 E= 2.526908D-01
MO Center= 4.4D-01, 1.8D+00, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 29.429682 9 C s 51 -20.394699 2 C s
139 -19.018549 5 C px 80 -16.742120 3 C s
225 -15.748470 8 C s 167 14.432839 6 C s
168 13.296515 6 C px 196 -13.026069 7 C s
140 11.360887 5 C py 283 10.854400 10 C s
Vector 68 Occ=0.000000D+00 E= 2.583596D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.716887 2 C s 168 21.248993 6 C px
225 -19.786589 8 C s 81 17.277487 3 C px
197 15.874253 7 C px 82 14.644711 3 C py
196 -12.621439 7 C s 169 12.336865 6 C py
198 -9.622139 7 C py 227 -9.522171 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618639D-01
MO Center= 1.5D+00, 5.4D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.994291 7 C s 254 -5.739955 9 C s
168 -5.323513 6 C px 284 4.688345 10 C px
167 -4.582877 6 C s 228 -3.838173 8 C pz
199 3.624286 7 C pz 51 3.517311 2 C s
197 -3.231326 7 C px 140 -3.134005 5 C py
Vector 70 Occ=0.000000D+00 E= 2.660249D-01
MO Center= 9.2D-01, 3.8D-01, 6.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 8.897339 9 C s 285 5.891465 10 C py
80 -5.843314 3 C s 225 -5.814947 8 C s
352 5.509381 16 H s 139 -3.852199 5 C px
196 -3.587983 7 C s 342 -3.408095 15 H s
168 3.384814 6 C px 52 -3.023392 2 C px
Vector 71 Occ=0.000000D+00 E= 2.696375D-01
MO Center= 9.4D-01, 1.0D+00, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -7.859166 9 C s 139 7.817729 5 C px
169 7.716065 6 C py 322 -6.732611 13 H s
22 6.152360 1 Cl s 82 5.295720 3 C py
140 -5.025236 5 C py 227 -4.006497 8 C py
197 3.937834 7 C px 80 3.851015 3 C s
Vector 72 Occ=0.000000D+00 E= 2.750884D-01
MO Center= 8.3D-01, 3.3D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.842246 3 C s 284 7.493209 10 C px
51 -7.437797 2 C s 254 -5.371015 9 C s
196 5.308310 7 C s 82 -5.020717 3 C py
225 -4.294271 8 C s 140 -4.230669 5 C py
141 -4.080939 5 C pz 283 3.939415 10 C s
Vector 73 Occ=0.000000D+00 E= 2.790444D-01
MO Center= 1.9D+00, 3.9D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.721475 8 C s 51 -18.785146 2 C s
197 -10.440180 7 C px 81 -9.683792 3 C px
168 -9.696862 6 C px 82 -8.255967 3 C py
352 -7.963051 16 H s 255 -7.155127 9 C px
342 5.511903 15 H s 198 5.450434 7 C py
Vector 74 Occ=0.000000D+00 E= 2.858544D-01
MO Center= 1.3D+00, -4.9D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.710743 3 C s 254 -13.006222 9 C s
227 -11.936285 8 C py 168 9.227293 6 C px
51 -8.607958 2 C s 352 -8.531805 16 H s
285 -8.285986 10 C py 138 7.899693 5 C s
167 7.380282 6 C s 255 -7.267211 9 C px
Vector 75 Occ=0.000000D+00 E= 2.923251D-01
MO Center= 7.1D-01, 3.6D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.909384 7 C s 227 -14.668932 8 C py
225 14.198759 8 C s 283 -12.866503 10 C s
284 -12.710732 10 C px 255 -12.567465 9 C px
80 -12.473742 3 C s 51 11.860424 2 C s
256 -8.959796 9 C py 254 -7.444680 9 C s
Vector 76 Occ=0.000000D+00 E= 2.991172D-01
MO Center= 6.1D-01, 7.9D-01, -7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.324149 2 C s 225 -16.754088 8 C s
283 8.350345 10 C s 22 -7.968848 1 Cl s
254 7.736178 9 C s 256 5.925783 9 C py
83 -5.579484 3 C pz 140 5.237873 5 C py
138 -5.000476 5 C s 139 4.519945 5 C px
Vector 77 Occ=0.000000D+00 E= 3.094260D-01
MO Center= 4.2D-01, 2.1D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 32.452431 9 C s 51 -27.684293 2 C s
283 19.902085 10 C s 225 -18.936963 8 C s
139 -18.392664 5 C px 81 -16.682490 3 C px
227 15.369628 8 C py 285 12.787639 10 C py
80 -11.463358 3 C s 167 9.988512 6 C s
Vector 78 Occ=0.000000D+00 E= 3.155130D-01
MO Center= 2.2D-01, 4.9D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.526140 3 C s 225 -26.443534 8 C s
196 -25.683461 7 C s 138 15.356179 5 C s
283 14.610747 10 C s 22 -13.512939 1 Cl s
256 13.106975 9 C py 140 12.532444 5 C py
82 -11.358972 3 C py 285 -10.287329 10 C py
Vector 79 Occ=0.000000D+00 E= 3.233854D-01
MO Center= 1.4D-01, -2.6D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.631100 2 C s 254 36.275847 9 C s
80 -34.862653 3 C s 225 -29.872078 8 C s
138 -23.402822 5 C s 140 16.179656 5 C py
283 12.910677 10 C s 168 12.534085 6 C px
226 10.539819 8 C px 139 -9.834775 5 C px
Vector 80 Occ=0.000000D+00 E= 3.274522D-01
MO Center= 1.2D+00, 9.8D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 60.663805 8 C s 51 48.122926 2 C s
196 -46.298934 7 C s 283 -33.503392 10 C s
167 -29.655663 6 C s 82 18.766736 3 C py
81 17.865677 3 C px 139 14.137551 5 C px
198 11.692585 7 C py 80 -11.070110 3 C s
Vector 81 Occ=0.000000D+00 E= 3.345259D-01
MO Center= 1.4D+00, 7.5D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 52.223260 9 C s 196 -46.136692 7 C s
227 37.818463 8 C py 283 36.450269 10 C s
225 -27.534637 8 C s 256 22.595755 9 C py
255 22.009073 9 C px 197 -12.615149 7 C px
198 9.507725 7 C py 139 -9.387360 5 C px
Vector 82 Occ=0.000000D+00 E= 3.393838D-01
MO Center= 6.8D-01, 1.7D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.918207 3 C s 167 -27.232441 6 C s
227 26.626336 8 C py 255 26.069109 9 C px
139 24.657758 5 C px 196 -17.280066 7 C s
284 16.446513 10 C px 138 15.731677 5 C s
254 -14.610225 9 C s 197 -14.382824 7 C px
Vector 83 Occ=0.000000D+00 E= 3.452178D-01
MO Center= 8.7D-01, 2.4D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.977432 9 C s 139 -35.354630 5 C px
225 -31.790874 8 C s 283 26.315989 10 C s
138 -24.931100 5 C s 80 -24.504636 3 C s
256 15.207345 9 C py 227 13.798729 8 C py
51 -12.878929 2 C s 197 -10.588329 7 C px
Vector 84 Occ=0.000000D+00 E= 3.532060D-01
MO Center= 1.3D+00, 2.6D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -44.534384 8 C py 255 -42.841127 9 C px
167 41.662478 6 C s 80 -36.315574 3 C s
284 -35.514040 10 C px 283 -35.108417 10 C s
139 -28.921891 5 C px 197 27.962819 7 C px
225 23.294675 8 C s 140 21.769485 5 C py
Vector 85 Occ=0.000000D+00 E= 3.614779D-01
MO Center= 1.1D+00, 9.3D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 74.023822 7 C s 225 -47.629325 8 C s
284 46.840311 10 C px 168 -42.627066 6 C px
283 38.463808 10 C s 138 -35.589320 5 C s
197 -33.540303 7 C px 167 -33.211219 6 C s
140 -31.566779 5 C py 255 31.320231 9 C px
Vector 86 Occ=0.000000D+00 E= 3.692100D-01
MO Center= 7.9D-01, 3.5D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.786581 6 C s 227 -30.531388 8 C py
168 24.700563 6 C px 284 -23.957843 10 C px
255 -23.434974 9 C px 197 23.072355 7 C px
283 -18.396129 10 C s 256 -17.904950 9 C py
139 -15.251493 5 C px 80 -14.410304 3 C s
Vector 87 Occ=0.000000D+00 E= 3.824310D-01
MO Center= 8.0D-01, 1.2D+00, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 59.744274 6 C px 197 46.691707 7 C px
227 -43.408471 8 C py 80 38.158746 3 C s
196 -36.826181 7 C s 169 36.206334 6 C py
254 -35.858368 9 C s 225 -30.598571 8 C s
51 29.317971 2 C s 138 29.137652 5 C s
Vector 88 Occ=0.000000D+00 E= 3.970131D-01
MO Center= -5.4D-01, -2.6D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 72.683317 2 C s 168 29.166631 6 C px
227 -27.755377 8 C py 225 -23.673685 8 C s
197 22.885444 7 C px 255 -20.399071 9 C px
22 -17.837231 1 Cl s 80 -17.423539 3 C s
81 17.013649 3 C px 169 16.107839 6 C py
Vector 89 Occ=0.000000D+00 E= 4.034881D-01
MO Center= 6.6D-01, -2.7D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 52.860278 7 C s 168 -27.752177 6 C px
138 -24.583103 5 C s 284 22.038836 10 C px
197 -19.802799 7 C px 140 -17.773282 5 C py
167 -14.037741 6 C s 169 -13.946681 6 C py
225 -11.888236 8 C s 283 11.664278 10 C s
Vector 90 Occ=0.000000D+00 E= 4.133371D-01
MO Center= -1.4D-01, 4.8D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 15.756498 3 C s 196 -15.452198 7 C s
138 11.886770 5 C s 51 -11.061329 2 C s
168 10.820236 6 C px 139 8.369437 5 C px
256 -7.559908 9 C py 81 6.970282 3 C px
255 6.693167 9 C px 342 -6.687977 15 H s
Vector 91 Occ=0.000000D+00 E= 4.159977D-01
MO Center= -8.8D-02, 1.3D+00, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.191212 2 C s 168 20.337100 6 C px
80 -19.537239 3 C s 196 -18.095596 7 C s
254 17.630366 9 C s 82 15.847927 3 C py
284 -14.616395 10 C px 256 -12.964620 9 C py
283 -10.721501 10 C s 285 8.397346 10 C py
Vector 92 Occ=0.000000D+00 E= 4.187079D-01
MO Center= 2.4D+00, 3.7D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.415418 3 C s 254 -19.945897 9 C s
138 18.205294 5 C s 196 -16.838246 7 C s
139 16.201950 5 C px 226 -15.723465 8 C px
169 13.658256 6 C py 332 9.737218 14 H s
197 9.606256 7 C px 255 9.180454 9 C px
Vector 93 Occ=0.000000D+00 E= 4.335322D-01
MO Center= -4.1D-01, 9.3D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 29.171516 7 C s 254 -24.447626 9 C s
168 -19.377123 6 C px 225 17.878354 8 C s
140 -16.497881 5 C py 139 15.415955 5 C px
256 -10.736360 9 C py 167 -10.294915 6 C s
283 -9.650660 10 C s 51 8.810763 2 C s
Vector 94 Occ=0.000000D+00 E= 4.424988D-01
MO Center= 1.5D-01, 4.7D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.027387 8 C s 254 -14.999344 9 C s
283 -14.356702 10 C s 82 13.110152 3 C py
51 12.241549 2 C s 256 -11.587221 9 C py
139 11.024139 5 C px 140 -7.996827 5 C py
227 -6.992953 8 C py 167 -6.675818 6 C s
Vector 95 Occ=0.000000D+00 E= 4.535622D-01
MO Center= -8.3D-01, 6.3D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.042046 2 C s 139 14.000121 5 C px
167 -13.736451 6 C s 284 13.525413 10 C px
285 -13.140791 10 C py 80 12.665685 3 C s
81 11.933139 3 C px 256 11.147151 9 C py
254 -10.500658 9 C s 83 -8.705815 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.679664D-01
MO Center= -2.4D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.565871 6 C px 225 -23.105636 8 C s
51 19.331012 2 C s 254 17.444512 9 C s
196 -16.678087 7 C s 140 14.636460 5 C py
167 12.978385 6 C s 80 -11.707884 3 C s
197 10.957477 7 C px 226 10.780384 8 C px
Vector 97 Occ=0.000000D+00 E= 4.850227D-01
MO Center= -2.4D-01, 6.3D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.234168 8 C s 80 -25.945208 3 C s
168 -23.874264 6 C px 196 20.707965 7 C s
167 -14.499067 6 C s 140 -13.136523 5 C py
283 -13.075110 10 C s 138 -12.795371 5 C s
226 -12.689046 8 C px 197 -11.179333 7 C px
Vector 98 Occ=0.000000D+00 E= 4.940902D-01
MO Center= -1.2D+00, -5.0D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.498446 6 C s 168 12.352361 6 C px
51 -12.062556 2 C s 255 -10.119136 9 C px
227 -9.774085 8 C py 197 7.961922 7 C px
139 -7.752623 5 C px 285 7.762489 10 C py
225 -6.812101 8 C s 284 -6.120214 10 C px
Vector 99 Occ=0.000000D+00 E= 4.973753D-01
MO Center= 1.4D+00, 1.9D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.917884 2 C s 284 11.741723 10 C px
167 -9.840489 6 C s 225 -8.809056 8 C s
81 8.018145 3 C px 196 7.339607 7 C s
138 -6.341647 5 C s 254 -6.236236 9 C s
169 5.988127 6 C py 250 -5.672396 9 C s
Vector 100 Occ=0.000000D+00 E= 5.093877D-01
MO Center= -7.4D-01, -4.5D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.901856 2 C s 80 10.443118 3 C s
285 -9.629649 10 C py 254 -9.275676 9 C s
81 8.904253 3 C px 284 7.247627 10 C px
352 -7.070780 16 H s 167 -6.156350 6 C s
225 -5.558097 8 C s 256 5.479522 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180424D-01
MO Center= -1.6D+00, -8.1D-01, 1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.234017 3 C s 196 -10.972231 7 C s
167 -10.449504 6 C s 139 10.100381 5 C px
227 9.354867 8 C py 255 9.128658 9 C px
81 7.899242 3 C px 76 6.732735 3 C s
82 6.161504 3 C py 51 5.974002 2 C s
Vector 102 Occ=0.000000D+00 E= 5.280806D-01
MO Center= 2.3D-01, 3.1D-03, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -14.188706 9 C s 196 13.095187 7 C s
168 -12.251610 6 C px 284 11.623500 10 C px
139 11.508483 5 C px 140 -11.333848 5 C py
255 11.205115 9 C px 167 -10.939990 6 C s
80 9.879707 3 C s 227 7.534883 8 C py
Vector 103 Occ=0.000000D+00 E= 5.420786D-01
MO Center= -5.8D-01, -2.9D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.422429 2 C s 196 12.370061 7 C s
167 -9.800487 6 C s 284 8.087393 10 C px
138 -7.875504 5 C s 82 7.648205 3 C py
140 -7.011468 5 C py 81 6.651093 3 C px
254 -6.560370 9 C s 225 -6.503385 8 C s
Vector 104 Occ=0.000000D+00 E= 5.565581D-01
MO Center= 6.2D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 24.148330 3 C s 254 -22.517741 9 C s
138 21.679489 5 C s 139 18.202764 5 C px
225 16.189894 8 C s 283 -12.815686 10 C s
196 -11.293392 7 C s 169 10.672867 6 C py
227 -8.666450 8 C py 256 -8.634811 9 C py
Vector 105 Occ=0.000000D+00 E= 5.602282D-01
MO Center= -1.3D+00, -8.1D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.333276 7 C s 51 13.173027 2 C s
139 11.542356 5 C px 168 11.334849 6 C px
197 8.495306 7 C px 283 -8.067584 10 C s
169 7.510545 6 C py 81 7.446712 3 C px
227 -7.204146 8 C py 47 -6.625234 2 C s
Vector 106 Occ=0.000000D+00 E= 5.658054D-01
MO Center= -3.0D-01, -8.5D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.309447 6 C s 140 5.900224 5 C py
82 -5.760751 3 C py 81 -4.973878 3 C px
197 4.807774 7 C px 279 4.824700 10 C s
163 -4.456972 6 C s 134 4.319419 5 C s
227 -4.091978 8 C py 168 4.014166 6 C px
Vector 107 Occ=0.000000D+00 E= 5.799470D-01
MO Center= -5.0D-02, -4.1D-01, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 17.039459 9 C s 80 -10.312066 3 C s
139 -8.878847 5 C px 283 8.711472 10 C s
227 7.986097 8 C py 138 -6.933576 5 C s
134 5.455949 5 C s 197 -5.331701 7 C px
250 -5.096504 9 C s 163 4.579616 6 C s
Vector 108 Occ=0.000000D+00 E= 5.822474D-01
MO Center= 3.4D-02, -3.7D-02, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.194012 2 C s 163 6.184282 6 C s
225 -4.847955 8 C s 168 4.606345 6 C px
196 -4.079593 7 C s 52 3.373661 2 C px
76 3.381980 3 C s 279 -3.370371 10 C s
250 -3.264179 9 C s 82 3.216954 3 C py
Vector 109 Occ=0.000000D+00 E= 5.934941D-01
MO Center= -1.0D+00, -6.6D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.236174 7 C s 139 -9.998355 5 C px
51 -7.571360 2 C s 225 -6.496891 8 C s
82 -6.415462 3 C py 168 -6.330958 6 C px
138 -6.118554 5 C s 284 4.584625 10 C px
76 -3.793581 3 C s 81 -3.662814 3 C px
Vector 110 Occ=0.000000D+00 E= 6.040125D-01
MO Center= 2.6D-01, -5.2D-01, -7.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.767465 1 Cl s 279 5.613361 10 C s
51 -4.555735 2 C s 76 4.455815 3 C s
81 4.391048 3 C px 255 4.307666 9 C px
53 4.270834 2 C py 352 4.199118 16 H s
221 -3.900151 8 C s 167 -3.845029 6 C s
Vector 111 Occ=0.000000D+00 E= 6.129763D-01
MO Center= 1.2D-01, -3.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.671978 3 C s 284 19.367578 10 C px
255 16.651632 9 C px 227 14.272140 8 C py
167 -14.030056 6 C s 283 12.270643 10 C s
168 -11.766755 6 C px 254 -11.577063 9 C s
197 -9.459643 7 C px 225 -9.340490 8 C s
Vector 112 Occ=0.000000D+00 E= 6.182067D-01
MO Center= -6.2D-01, -5.6D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.117549 10 C s 168 11.738279 6 C px
227 -11.092162 8 C py 255 -9.385653 9 C px
225 8.615491 8 C s 197 8.200944 7 C px
256 -7.554118 9 C py 167 6.543525 6 C s
284 -6.472391 10 C px 196 -5.632886 7 C s
Vector 113 Occ=0.000000D+00 E= 6.242172D-01
MO Center= 4.1D-01, -1.2D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.005539 8 C s 196 -9.301091 7 C s
51 8.843500 2 C s 22 -7.462020 1 Cl s
279 6.084517 10 C s 254 5.476260 9 C s
76 -4.173299 3 C s 138 4.091667 5 C s
227 3.838981 8 C py 140 3.675748 5 C py
Vector 114 Occ=0.000000D+00 E= 6.394263D-01
MO Center= 6.2D-01, -2.0D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -18.358038 10 C s 168 16.898722 6 C px
196 -15.557686 7 C s 227 -14.163783 8 C py
51 13.222604 2 C s 225 12.718206 8 C s
197 12.338515 7 C px 255 -11.907165 9 C px
256 -11.915893 9 C py 284 -11.713692 10 C px
Vector 115 Occ=0.000000D+00 E= 6.480479D-01
MO Center= 6.0D-01, 2.1D-01, -6.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.680172 3 C s 225 -13.306478 8 C s
283 10.810399 10 C s 254 -9.019739 9 C s
284 8.164102 10 C px 255 7.931392 9 C px
192 7.586904 7 C s 139 6.817105 5 C px
256 6.838539 9 C py 285 -6.605584 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487882D-01
MO Center= 1.2D-01, 1.5D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 16.040666 6 C s 168 14.470109 6 C px
284 -12.419370 10 C px 196 -11.313445 7 C s
139 -10.784636 5 C px 197 10.718661 7 C px
254 10.537016 9 C s 227 -10.010719 8 C py
255 -8.346835 9 C px 140 8.151889 5 C py
Vector 117 Occ=0.000000D+00 E= 6.622578D-01
MO Center= 9.7D-01, 6.4D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.961778 7 C s 254 -12.843222 9 C s
284 10.682707 10 C px 80 9.350782 3 C s
167 -9.210037 6 C s 140 -8.709590 5 C py
225 -7.949577 8 C s 221 -7.221008 8 C s
250 6.492957 9 C s 256 6.451693 9 C py
Vector 118 Occ=0.000000D+00 E= 6.743682D-01
MO Center= 8.5D-01, -3.1D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.619464 8 C s 47 7.269677 2 C s
254 6.860435 9 C s 22 -5.934210 1 Cl s
196 -5.353969 7 C s 51 -4.616780 2 C s
139 -4.597610 5 C px 227 4.260260 8 C py
284 -4.155268 10 C px 76 -3.971369 3 C s
Vector 119 Occ=0.000000D+00 E= 6.782969D-01
MO Center= 1.0D+00, 2.7D-01, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.341469 2 C s 168 17.877777 6 C px
196 -16.832006 7 C s 80 -16.051692 3 C s
254 15.747682 9 C s 284 -12.954156 10 C px
140 12.361760 5 C py 197 11.764320 7 C px
227 -11.808510 8 C py 255 -11.244688 9 C px
Vector 120 Occ=0.000000D+00 E= 6.828328D-01
MO Center= 3.0D-02, 1.4D-01, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.270791 5 C px 51 10.633942 2 C s
196 -10.664644 7 C s 47 10.303454 2 C s
138 10.151554 5 C s 225 9.314469 8 C s
168 7.540036 6 C px 283 -7.537830 10 C s
254 -6.920522 9 C s 169 6.785945 6 C py
Vector 121 Occ=0.000000D+00 E= 6.871775D-01
MO Center= 4.3D-01, 1.7D-02, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.023696 2 C s 225 -15.856882 8 C s
284 11.969892 10 C px 139 10.901369 5 C px
80 9.583779 3 C s 81 9.275707 3 C px
283 9.173783 10 C s 256 8.629759 9 C py
167 -8.263858 6 C s 285 -7.221088 10 C py
Vector 122 Occ=0.000000D+00 E= 7.042566D-01
MO Center= 1.0D+00, 2.2D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.638580 8 C s 196 -9.840274 7 C s
138 6.571380 5 C s 283 -6.083337 10 C s
284 -5.766441 10 C px 6 4.886741 1 Cl s
22 -3.499449 1 Cl s 250 3.068330 9 C s
139 2.598165 5 C px 256 -2.498465 9 C py
Vector 123 Occ=0.000000D+00 E= 7.094264D-01
MO Center= -1.7D-01, -2.0D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.868638 9 C s 80 20.443327 3 C s
284 13.368443 10 C px 196 11.688457 7 C s
51 -9.050137 2 C s 225 -8.760278 8 C s
140 -8.362421 5 C py 139 7.816455 5 C px
255 7.524213 9 C px 6 6.403766 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199177D-01
MO Center= 1.1D+00, 1.0D+00, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.639081 8 C s 196 -10.017108 7 C s
284 -7.430209 10 C px 51 -5.740661 2 C s
283 -5.757147 10 C s 138 4.769120 5 C s
254 4.327191 9 C s 80 -3.551318 3 C s
255 -3.416751 9 C px 256 -3.398988 9 C py
Vector 125 Occ=0.000000D+00 E= 7.249614D-01
MO Center= 9.7D-01, 1.9D-02, -4.6D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.897473 3 C s 227 -4.291205 8 C py
283 -4.236938 10 C s 279 4.008268 10 C s
80 -3.986308 3 C s 6 -3.825853 1 Cl s
255 -3.842129 9 C px 51 3.414077 2 C s
256 -3.230973 9 C py 47 -3.070292 2 C s
Vector 126 Occ=0.000000D+00 E= 7.292957D-01
MO Center= 1.9D+00, 1.1D+00, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.360049 8 C s 51 16.098464 2 C s
192 -9.650756 7 C s 255 9.229179 9 C px
82 8.720248 3 C py 81 8.496994 3 C px
76 -8.037469 3 C s 283 7.490334 10 C s
140 -6.379052 5 C py 227 6.275438 8 C py
Vector 127 Occ=0.000000D+00 E= 7.479340D-01
MO Center= 1.3D-01, -5.9D-01, 5.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.471646 2 C s 80 -17.308677 3 C s
284 -14.638044 10 C px 255 -13.741788 9 C px
76 -12.507671 3 C s 227 -12.127823 8 C py
168 11.540095 6 C px 254 10.187583 9 C s
197 9.465941 7 C px 140 9.416322 5 C py
Vector 128 Occ=0.000000D+00 E= 7.570159D-01
MO Center= 7.6D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.349983 2 C s 80 10.403383 3 C s
168 10.370434 6 C px 196 -9.100080 7 C s
81 8.524253 3 C px 279 8.252257 10 C s
225 -8.071606 8 C s 254 -7.613694 9 C s
250 -7.483711 9 C s 169 7.322066 6 C py
Vector 129 Occ=0.000000D+00 E= 7.678404D-01
MO Center= 1.2D+00, 3.0D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.473988 2 C s 225 -15.667610 8 C s
196 14.127121 7 C s 227 -13.366418 8 C py
80 -12.886300 3 C s 138 -11.664394 5 C s
255 -11.260112 9 C px 167 11.109722 6 C s
139 -10.488781 5 C px 197 8.739499 7 C px
Vector 130 Occ=0.000000D+00 E= 7.702285D-01
MO Center= 1.1D+00, 1.4D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.039992 3 C s 51 -16.211316 2 C s
284 9.622961 10 C px 225 -8.754850 8 C s
254 -8.313012 9 C s 138 7.610016 5 C s
256 7.193952 9 C py 283 6.530608 10 C s
285 -5.745968 10 C py 250 -5.548670 9 C s
Vector 131 Occ=0.000000D+00 E= 7.803554D-01
MO Center= 6.3D-01, 6.3D-02, -6.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.169526 3 C s 139 15.817142 5 C px
51 15.283744 2 C s 254 -13.843086 9 C s
196 -11.100429 7 C s 285 -10.685948 10 C py
138 9.594344 5 C s 163 9.076548 6 C s
81 8.130785 3 C px 167 -8.153976 6 C s
Vector 132 Occ=0.000000D+00 E= 7.850058D-01
MO Center= 1.9D+00, 3.1D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.138166 8 C s 51 -18.728727 2 C s
221 -16.765584 8 C s 196 -16.079095 7 C s
284 -13.526232 10 C px 283 -10.994087 10 C s
226 -10.539479 8 C px 250 10.267112 9 C s
254 9.906980 9 C s 138 8.751486 5 C s
Vector 133 Occ=0.000000D+00 E= 7.932437D-01
MO Center= 1.6D+00, 7.0D-02, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.787734 8 C s 283 -22.235892 10 C s
254 -21.681499 9 C s 221 -14.816626 8 C s
138 14.530705 5 C s 139 14.137870 5 C px
80 12.757353 3 C s 250 11.374233 9 C s
256 -10.692947 9 C py 134 -8.601346 5 C s
Vector 134 Occ=0.000000D+00 E= 8.011687D-01
MO Center= 1.0D+00, -3.5D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 36.366067 7 C s 51 -18.333759 2 C s
139 -18.338853 5 C px 225 -17.179535 8 C s
138 -14.226484 5 C s 192 -12.525786 7 C s
167 10.223592 6 C s 168 -10.140583 6 C px
163 9.910950 6 C s 283 8.726722 10 C s
Vector 135 Occ=0.000000D+00 E= 8.095808D-01
MO Center= -2.1D-01, -2.6D-02, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.154064 2 C s 138 -10.561711 5 C s
196 10.555958 7 C s 80 -10.189659 3 C s
22 -7.568641 1 Cl s 167 -6.377294 6 C s
221 5.693527 8 C s 54 -5.523125 2 C pz
168 -4.903807 6 C px 301 -4.497544 11 H s
Vector 136 Occ=0.000000D+00 E= 8.117727D-01
MO Center= 1.1D+00, 2.5D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.703347 2 C s 196 25.113800 7 C s
254 -14.334406 9 C s 138 -12.450342 5 C s
82 9.185045 3 C py 167 -8.786343 6 C s
140 -8.685594 5 C py 226 8.539658 8 C px
285 8.524694 10 C py 81 7.722794 3 C px
Vector 137 Occ=0.000000D+00 E= 8.204045D-01
MO Center= 1.3D+00, 5.8D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -21.004211 9 C s 225 19.571343 8 C s
196 15.621449 7 C s 168 -15.012363 6 C px
139 13.875705 5 C px 140 -12.556934 5 C py
167 -11.187060 6 C s 256 -10.115757 9 C py
283 -9.669310 10 C s 250 9.167303 9 C s
Vector 138 Occ=0.000000D+00 E= 8.279391D-01
MO Center= 1.4D+00, 8.3D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.705487 9 C s 225 -8.861074 8 C s
80 -7.420230 3 C s 139 -6.644308 5 C px
226 6.321997 8 C px 283 6.056900 10 C s
138 -5.979429 5 C s 163 -5.612161 6 C s
169 -4.786401 6 C py 250 -4.803872 9 C s
Vector 139 Occ=0.000000D+00 E= 8.300406D-01
MO Center= 1.2D+00, 1.1D+00, -1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.968983 8 C s 254 -17.146474 9 C s
168 -15.121627 6 C px 167 -13.496079 6 C s
139 13.369490 5 C px 80 12.588938 3 C s
140 -10.894115 5 C py 226 -9.185779 8 C px
192 8.587954 7 C s 283 -8.131848 10 C s
Vector 140 Occ=0.000000D+00 E= 8.406138D-01
MO Center= 6.8D-01, 1.3D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.537658 9 C s 80 -15.324115 3 C s
196 -11.977465 7 C s 139 -11.251654 5 C px
140 9.571948 5 C py 134 8.817752 5 C s
284 -8.079384 10 C px 51 7.868906 2 C s
168 7.707800 6 C px 138 -5.914751 5 C s
Vector 141 Occ=0.000000D+00 E= 8.521104D-01
MO Center= 4.0D-01, 1.7D-01, -2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 13.167568 3 C s 51 12.503141 2 C s
134 -11.870370 5 C s 256 10.511145 9 C py
225 -8.970304 8 C s 250 -8.838624 9 C s
283 7.877333 10 C s 254 7.540733 9 C s
279 7.211828 10 C s 227 6.231285 8 C py
Vector 142 Occ=0.000000D+00 E= 8.537670D-01
MO Center= 1.1D+00, 3.7D-01, -2.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.104010 9 C s 196 -11.127106 7 C s
168 8.894585 6 C px 225 -8.459109 8 C s
167 7.506915 6 C s 139 -7.194421 5 C px
80 -6.497835 3 C s 76 -5.716345 3 C s
283 5.571008 10 C s 284 -5.540320 10 C px
Vector 143 Occ=0.000000D+00 E= 8.704136D-01
MO Center= 7.9D-01, 1.7D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.369081 5 C s 80 -6.591629 3 C s
192 -5.874473 7 C s 225 5.571436 8 C s
221 -4.729260 8 C s 196 4.592603 7 C s
81 -3.565422 3 C px 281 -3.532360 10 C py
139 -3.167472 5 C px 168 -3.113664 6 C px
Vector 144 Occ=0.000000D+00 E= 8.770917D-01
MO Center= 7.5D-01, 3.8D-01, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.400610 7 C s 163 -8.028517 6 C s
51 -7.534618 2 C s 254 -6.058532 9 C s
225 -6.009959 8 C s 76 5.340606 3 C s
279 4.596120 10 C s 284 4.426362 10 C px
80 3.953682 3 C s 82 -3.837249 3 C py
Vector 145 Occ=0.000000D+00 E= 8.859891D-01
MO Center= 5.1D-01, 5.3D-01, 5.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.234768 3 C s 138 8.355494 5 C s
279 8.169319 10 C s 196 -7.134104 7 C s
163 -6.091250 6 C s 254 -6.036048 9 C s
168 5.758834 6 C px 197 5.400663 7 C px
109 -4.250561 4 O s 225 -4.147729 8 C s
Vector 146 Occ=0.000000D+00 E= 9.103560D-01
MO Center= 6.8D-01, 2.9D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.479862 7 C s 254 -4.270175 9 C s
80 4.071683 3 C s 139 3.933985 5 C px
163 -3.365412 6 C s 284 3.239490 10 C px
279 -3.219318 10 C s 6 -2.902564 1 Cl s
250 2.776825 9 C s 168 -2.721443 6 C px
Vector 147 Occ=0.000000D+00 E= 9.225847D-01
MO Center= 1.4D+00, 3.0D-01, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 15.862863 6 C s 192 -15.267556 7 C s
279 14.841628 10 C s 250 -14.052015 9 C s
134 -13.254118 5 C s 221 12.329664 8 C s
227 8.551527 8 C py 254 8.046817 9 C s
255 6.804209 9 C px 225 -6.280439 8 C s
Vector 148 Occ=0.000000D+00 E= 9.374444D-01
MO Center= 2.6D-01, 6.7D-02, -8.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.372955 6 C s 192 -13.162915 7 C s
80 -7.901025 3 C s 51 7.189354 2 C s
139 -6.143112 5 C px 227 -5.826428 8 C py
221 5.763637 8 C s 134 -5.685417 5 C s
168 5.646959 6 C px 255 -5.623318 9 C px
Vector 149 Occ=0.000000D+00 E= 9.603325D-01
MO Center= 1.3D+00, 2.0D-01, -1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 13.745942 3 C s 196 -11.591424 7 C s
139 10.828709 5 C px 47 -8.851294 2 C s
192 7.386017 7 C s 138 6.934628 5 C s
51 6.731006 2 C s 284 5.898442 10 C px
255 5.614729 9 C px 250 5.142805 9 C s
Vector 150 Occ=0.000000D+00 E= 9.631039D-01
MO Center= 1.5D-01, -1.1D-01, 1.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.308754 2 C s 227 -9.562209 8 C py
283 -9.105354 10 C s 284 -7.969604 10 C px
255 -7.833139 9 C px 80 -7.227094 3 C s
225 7.009110 8 C s 197 6.242125 7 C px
256 -5.721667 9 C py 163 -5.505751 6 C s
Vector 151 Occ=0.000000D+00 E= 9.715475D-01
MO Center= 1.0D+00, 7.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -13.140017 6 C px 47 11.986672 2 C s
227 11.113934 8 C py 197 -11.052086 7 C px
225 9.454862 8 C s 51 -9.116731 2 C s
167 -8.550545 6 C s 165 7.575900 6 C py
254 6.442881 9 C s 169 -6.125680 6 C py
Vector 152 Occ=0.000000D+00 E= 9.917458D-01
MO Center= 6.3D-01, -2.0D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.612201 10 C s 168 -6.866146 6 C px
51 -6.226991 2 C s 196 6.082111 7 C s
225 -5.609969 8 C s 227 5.385776 8 C py
197 -4.737394 7 C px 82 -4.620258 3 C py
256 4.569225 9 C py 284 4.164896 10 C px
Vector 153 Occ=0.000000D+00 E= 1.010758D+00
MO Center= 5.7D-01, 6.9D-02, -2.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.680887 8 C s 134 4.445533 5 C s
279 -3.459792 10 C s 80 -2.947274 3 C s
196 2.595158 7 C s 283 -2.397277 10 C s
81 -2.254159 3 C px 284 -2.260144 10 C px
168 -2.225654 6 C px 139 -2.121057 5 C px
Vector 154 Occ=0.000000D+00 E= 1.018713D+00
MO Center= 4.7D-01, 1.8D-01, 2.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.953444 5 C py 163 -10.585354 6 C s
284 9.405228 10 C px 280 -8.557601 10 C px
167 -8.418494 6 C s 168 -8.268260 6 C px
227 7.739141 8 C py 255 7.461199 9 C px
47 -7.272396 2 C s 80 7.000298 3 C s
Vector 155 Occ=0.000000D+00 E= 1.034868D+00
MO Center= 6.1D-01, 3.4D-01, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.699689 2 C s 192 -9.048187 7 C s
279 6.761230 10 C s 51 -6.299703 2 C s
250 -5.716526 9 C s 167 5.285315 6 C s
76 -4.991696 3 C s 221 4.911074 8 C s
284 -4.727635 10 C px 225 4.375435 8 C s
Vector 156 Occ=0.000000D+00 E= 1.075392D+00
MO Center= 5.1D-01, 1.0D-02, 1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.139172 5 C s 76 -8.794893 3 C s
51 -5.577109 2 C s 225 4.695450 8 C s
254 4.152933 9 C s 284 -4.149422 10 C px
77 -4.066392 3 C px 196 -4.084152 7 C s
163 -3.181188 6 C s 281 -2.944960 10 C py
Vector 157 Occ=0.000000D+00 E= 1.087116D+00
MO Center= 2.8D-01, 1.9D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.195305 5 C s 136 -8.304762 5 C py
78 7.652595 3 C py 254 6.862858 9 C s
109 -6.010275 4 O s 139 -5.618958 5 C px
168 -5.187560 6 C px 163 5.096045 6 C s
227 4.304248 8 C py 279 -4.289582 10 C s
Vector 158 Occ=0.000000D+00 E= 1.134332D+00
MO Center= 1.0D+00, 5.0D-02, 7.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 18.537459 7 C s 221 -18.471090 8 C s
250 17.816803 9 C s 134 16.836909 5 C s
163 -15.281142 6 C s 279 -13.946390 10 C s
252 9.262240 9 C py 222 8.586282 8 C px
47 -8.167561 2 C s 80 -7.122174 3 C s
Vector 159 Occ=0.000000D+00 E= 1.150672D+00
MO Center= 1.1D+00, 2.7D-01, -2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.107077 10 C s 250 -15.462262 9 C s
221 10.388047 8 C s 135 -8.106865 5 C px
281 6.839720 10 C py 252 -5.993531 9 C py
168 5.490275 6 C px 136 5.398287 5 C py
77 -5.287844 3 C px 197 5.165344 7 C px
Vector 160 Occ=0.000000D+00 E= 1.152924D+00
MO Center= 8.7D-02, -3.6D-02, 3.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -5.811810 6 C s 135 5.709032 5 C px
77 4.806803 3 C px 284 4.424620 10 C px
168 -4.226518 6 C px 78 -4.106399 3 C py
136 4.035521 5 C py 283 4.054391 10 C s
105 3.942984 4 O s 196 3.859490 7 C s
Vector 161 Occ=0.000000D+00 E= 1.167529D+00
MO Center= 5.0D-01, 1.3D-01, -1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.832167 10 C s 250 -11.787098 9 C s
254 11.166558 9 C s 221 10.907499 8 C s
80 -9.540396 3 C s 139 -8.467223 5 C px
136 8.319704 5 C py 281 8.063895 10 C py
192 -7.754493 7 C s 138 -5.944282 5 C s
Vector 162 Occ=0.000000D+00 E= 1.181188D+00
MO Center= 1.9D-01, 1.3D-01, 2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.826892 3 C s 135 7.884118 5 C px
163 -7.551987 6 C s 136 6.467668 5 C py
134 -6.017983 5 C s 80 -5.901105 3 C s
196 4.784108 7 C s 225 4.772220 8 C s
279 4.526393 10 C s 221 4.297568 8 C s
Vector 163 Occ=0.000000D+00 E= 1.195474D+00
MO Center= 5.5D-01, 1.9D-02, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.787051 9 C s 139 -8.526449 5 C px
76 -7.730766 3 C s 279 7.235454 10 C s
80 -7.113218 3 C s 135 -7.125864 5 C px
134 6.316822 5 C s 51 -5.950357 2 C s
283 5.334950 10 C s 164 4.971117 6 C px
Vector 164 Occ=0.000000D+00 E= 1.198570D+00
MO Center= 7.4D-01, 3.7D-01, -1.9D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.601702 10 C s 134 -8.507875 5 C s
136 7.466855 5 C py 192 -7.292389 7 C s
138 -6.876948 5 C s 164 6.541216 6 C px
196 6.530400 7 C s 221 5.897675 8 C s
254 5.900338 9 C s 80 -5.682099 3 C s
Vector 165 Occ=0.000000D+00 E= 1.223610D+00
MO Center= -5.0D-03, 4.3D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.501598 3 C s 250 -5.504145 9 C s
225 -4.590799 8 C s 76 -4.199397 3 C s
196 -3.981642 7 C s 109 3.307853 4 O s
284 3.255729 10 C px 136 -2.866385 5 C py
51 -2.724033 2 C s 138 2.737457 5 C s
Vector 166 Occ=0.000000D+00 E= 1.237451D+00
MO Center= 1.4D+00, 7.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.979568 6 C s 279 -3.700047 10 C s
80 -2.598102 3 C s 192 -2.236601 7 C s
136 -2.042987 5 C py 82 2.022057 3 C py
81 1.835012 3 C px 47 -1.753080 2 C s
138 -1.725616 5 C s 165 -1.617156 6 C py
Vector 167 Occ=0.000000D+00 E= 1.242048D+00
MO Center= 3.2D-01, 4.8D-01, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.801337 5 C s 163 -13.582872 6 C s
192 13.650327 7 C s 279 -11.440789 10 C s
250 10.705235 9 C s 135 9.461746 5 C px
221 -8.603403 8 C s 281 -7.733998 10 C py
164 -6.131140 6 C px 252 6.155256 9 C py
Vector 168 Occ=0.000000D+00 E= 1.251374D+00
MO Center= 2.1D-01, 2.7D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.125289 6 C s 167 9.976411 6 C s
134 -9.757288 5 C s 139 -8.088546 5 C px
51 -7.701483 2 C s 168 7.715356 6 C px
221 7.537885 8 C s 47 -7.138636 2 C s
80 -6.654818 3 C s 254 6.539110 9 C s
Vector 169 Occ=0.000000D+00 E= 1.262978D+00
MO Center= -5.9D-01, 4.2D-01, 5.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.294119 5 C px 80 5.596075 3 C s
134 -5.366686 5 C s 279 5.061709 10 C s
250 -4.703185 9 C s 284 4.584837 10 C px
167 -3.906411 6 C s 285 -3.887922 10 C py
105 -3.715053 4 O s 255 3.686618 9 C px
Vector 170 Occ=0.000000D+00 E= 1.274435D+00
MO Center= 8.2D-01, 3.0D-01, 9.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.866399 10 C s 135 -10.976029 5 C px
76 -10.414820 3 C s 51 -9.148198 2 C s
221 8.208369 8 C s 139 -7.057075 5 C px
134 -6.305492 5 C s 254 6.203723 9 C s
281 5.955725 10 C py 77 -5.785985 3 C px
Vector 171 Occ=0.000000D+00 E= 1.288575D+00
MO Center= -1.7D-01, 2.1D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.408104 10 C s 134 -14.708994 5 C s
250 -11.982123 9 C s 221 9.149965 8 C s
163 8.650501 6 C s 192 -8.691833 7 C s
281 7.649985 10 C py 196 7.133218 7 C s
135 -7.017765 5 C px 251 5.306358 9 C px
Vector 172 Occ=0.000000D+00 E= 1.296711D+00
MO Center= -1.0D+00, 3.4D-01, 4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.801731 2 C s 134 -6.008909 5 C s
105 -5.709574 4 O s 51 -4.529524 2 C s
78 4.542472 3 C py 80 3.776796 3 C s
254 -3.324365 9 C s 76 -3.055212 3 C s
192 -3.053003 7 C s 6 -2.914621 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.314161D+00
MO Center= -9.4D-03, 7.0D-01, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.858961 2 C s 167 -9.412140 6 C s
250 -8.739331 9 C s 284 8.144719 10 C px
76 7.436445 3 C s 196 7.463890 7 C s
81 7.308805 3 C px 138 -6.357737 5 C s
225 -5.626706 8 C s 139 5.221291 5 C px
Vector 174 Occ=0.000000D+00 E= 1.317250D+00
MO Center= 6.4D-01, 2.7D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.027987 2 C s 47 10.261469 2 C s
279 -10.281880 10 C s 76 -9.785454 3 C s
225 -8.138039 8 C s 250 7.918569 9 C s
168 6.533937 6 C px 136 -6.121553 5 C py
78 5.069052 3 C py 134 4.952327 5 C s
Vector 175 Occ=0.000000D+00 E= 1.335151D+00
MO Center= 1.2D+00, 8.2D-02, -4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.657322 10 C s 192 -4.334003 7 C s
80 -4.115702 3 C s 283 -3.478699 10 C s
284 -3.374129 10 C px 196 -3.233358 7 C s
140 3.002858 5 C py 168 2.926841 6 C px
51 2.854082 2 C s 275 -2.692273 10 C s
Vector 176 Occ=0.000000D+00 E= 1.346605D+00
MO Center= 8.1D-01, 1.1D+00, -1.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.666936 7 C s 279 -9.888706 10 C s
76 8.874919 3 C s 164 -7.786483 6 C px
135 7.516305 5 C px 225 -7.105691 8 C s
134 -6.939405 5 C s 196 -6.732488 7 C s
80 6.371832 3 C s 77 5.127491 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358475D+00
MO Center= 7.9D-01, 5.3D-01, -2.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.938066 5 C s 250 -7.949234 9 C s
80 -6.144187 3 C s 227 6.017965 8 C py
167 -5.618645 6 C s 254 5.588070 9 C s
197 -5.507448 7 C px 168 -5.162735 6 C px
225 4.625602 8 C s 223 -4.346399 8 C py
Vector 178 Occ=0.000000D+00 E= 1.366104D+00
MO Center= 8.0D-01, 3.8D-01, -2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.875544 7 C s 227 8.522436 8 C py
167 -8.040862 6 C s 279 -7.285063 10 C s
255 6.942463 9 C px 168 -6.651914 6 C px
223 -6.539017 8 C py 251 -6.251966 9 C px
197 -5.556759 7 C px 283 4.967653 10 C s
Vector 179 Occ=0.000000D+00 E= 1.384420D+00
MO Center= 2.4D-01, 5.6D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.171916 3 C s 51 -14.000306 2 C s
225 12.028361 8 C s 134 -11.312994 5 C s
135 10.231437 5 C px 168 -9.243866 6 C px
163 -9.115999 6 C s 77 8.181091 3 C px
221 6.096407 8 C s 165 5.480603 6 C py
Vector 180 Occ=0.000000D+00 E= 1.395093D+00
MO Center= -4.0D-01, 5.1D-02, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.807360 2 C s 250 -5.017041 9 C s
82 4.874383 3 C py 280 4.714233 10 C px
163 4.059086 6 C s 221 4.034038 8 C s
192 -3.803716 7 C s 196 3.798663 7 C s
78 3.759749 3 C py 135 -3.732872 5 C px
Vector 181 Occ=0.000000D+00 E= 1.402147D+00
MO Center= -2.3D-01, 6.5D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.213390 3 C s 254 6.025769 9 C s
136 -5.852651 5 C py 47 5.624691 2 C s
196 -5.570087 7 C s 167 5.375526 6 C s
81 -5.214850 3 C px 163 5.141188 6 C s
51 -4.553114 2 C s 78 4.363048 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420041D+00
MO Center= 3.5D-01, 4.8D-02, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.952717 2 C s 192 -5.750728 7 C s
134 -5.252888 5 C s 225 3.668779 8 C s
77 3.120854 3 C px 138 2.994243 5 C s
283 -2.887889 10 C s 135 2.665169 5 C px
251 2.622939 9 C px 255 -2.490077 9 C px
Vector 183 Occ=0.000000D+00 E= 1.438982D+00
MO Center= 1.1D+00, 3.8D-02, 4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.369477 9 C s 280 -7.070381 10 C px
251 -5.893509 9 C px 196 5.159200 7 C s
225 -4.943096 8 C s 279 -4.580782 10 C s
136 4.135827 5 C py 138 -3.584157 5 C s
283 3.077080 10 C s 168 -2.827869 6 C px
Vector 184 Occ=0.000000D+00 E= 1.456659D+00
MO Center= 6.5D-01, 3.9D-01, 6.0D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.827908 5 C s 279 -10.039633 10 C s
163 -9.117688 6 C s 105 -8.829634 4 O s
76 8.064142 3 C s 80 -5.175795 3 C s
168 -4.718826 6 C px 221 4.686749 8 C s
254 4.678760 9 C s 280 -4.680501 10 C px
Vector 185 Occ=0.000000D+00 E= 1.464385D+00
MO Center= 1.1D-01, 6.4D-03, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.313460 9 C s 80 7.764243 3 C s
284 6.843356 10 C px 225 -6.705319 8 C s
280 -6.480674 10 C px 254 -6.407611 9 C s
279 -6.421007 10 C s 283 6.023685 10 C s
192 5.516603 7 C s 255 5.538933 9 C px
Vector 186 Occ=0.000000D+00 E= 1.470383D+00
MO Center= 9.7D-01, 1.7D-01, 1.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.791658 10 C s 134 -10.893758 5 C s
254 -9.116809 9 C s 80 7.660586 3 C s
163 -7.081164 6 C s 139 6.801674 5 C px
225 6.644126 8 C s 192 5.556173 7 C s
283 -4.801650 10 C s 138 4.605319 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485099D+00
MO Center= 9.8D-01, 1.1D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.793333 10 C s 225 6.834163 8 C s
134 -5.937679 5 C s 250 -5.766799 9 C s
283 -5.104881 10 C s 76 -4.669237 3 C s
51 4.492580 2 C s 136 4.496043 5 C py
256 -4.491876 9 C py 47 -4.122838 2 C s
Vector 188 Occ=0.000000D+00 E= 1.497978D+00
MO Center= 1.1D+00, 1.9D-02, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.860945 7 C s 225 -7.624711 8 C s
76 6.468156 3 C s 284 6.107448 10 C px
105 5.229715 4 O s 51 5.022200 2 C s
254 -4.960707 9 C s 77 4.730707 3 C px
135 3.712352 5 C px 250 -3.703991 9 C s
Vector 189 Occ=0.000000D+00 E= 1.505616D+00
MO Center= 1.0D+00, -3.1D-01, -5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.281636 10 C s 250 -9.796901 9 C s
80 -8.003905 3 C s 192 7.174944 7 C s
134 -6.838628 5 C s 76 6.724657 3 C s
138 -4.805663 5 C s 275 -4.667435 10 C s
254 4.602919 9 C s 285 4.256800 10 C py
Vector 190 Occ=0.000000D+00 E= 1.510112D+00
MO Center= 1.3D+00, 7.4D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.338137 9 C s 192 -7.438126 7 C s
221 -6.027586 8 C s 223 5.278380 8 C py
279 5.057546 10 C s 252 4.076725 9 C py
134 3.406056 5 C s 80 -3.163938 3 C s
227 -3.070388 8 C py 283 -2.945269 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516639D+00
MO Center= 1.2D+00, 2.0D-01, -5.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.315334 5 C s 250 -11.581047 9 C s
80 -9.233956 3 C s 254 8.164709 9 C s
139 -8.053106 5 C px 280 7.619215 10 C px
279 6.043652 10 C s 251 5.934529 9 C px
76 -4.728327 3 C s 285 4.564262 10 C py
Vector 192 Occ=0.000000D+00 E= 1.524129D+00
MO Center= 1.3D+00, 4.6D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.460756 9 C s 221 -12.238008 8 C s
163 10.116475 6 C s 252 8.405990 9 C py
136 -7.697399 5 C py 223 7.453411 8 C py
227 -6.902158 8 C py 255 -6.619864 9 C px
283 -6.567918 10 C s 76 6.496852 3 C s
Vector 193 Occ=0.000000D+00 E= 1.545938D+00
MO Center= 1.9D+00, 1.2D+00, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.563061 8 C s 139 6.930260 5 C px
250 6.860846 9 C s 134 -6.516924 5 C s
167 -5.987516 6 C s 51 5.173196 2 C s
221 -4.638874 8 C s 227 4.093655 8 C py
223 -3.946972 8 C py 80 3.923104 3 C s
Vector 194 Occ=0.000000D+00 E= 1.548037D+00
MO Center= 1.9D+00, 7.0D-01, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.770242 5 C s 192 -7.787481 7 C s
163 -6.386085 6 C s 80 6.331465 3 C s
255 6.241158 9 C px 225 -4.774545 8 C s
221 4.625824 8 C s 283 4.386631 10 C s
51 -4.020113 2 C s 139 3.854573 5 C px
Vector 195 Occ=0.000000D+00 E= 1.560851D+00
MO Center= 4.2D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.427462 5 C py 163 -6.962538 6 C s
165 6.322113 6 C py 196 6.300537 7 C s
51 6.267080 2 C s 164 6.289242 6 C px
135 5.950152 5 C px 167 -5.964613 6 C s
134 5.765965 5 C s 284 5.479961 10 C px
Vector 196 Occ=0.000000D+00 E= 1.574315D+00
MO Center= 1.3D+00, 3.8D-01, -6.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.159786 5 C py 279 6.728146 10 C s
221 6.417918 8 C s 192 -6.274075 7 C s
250 -5.576515 9 C s 252 -4.335186 9 C py
164 4.101456 6 C px 223 -3.717353 8 C py
255 3.366082 9 C px 281 3.338863 10 C py
Vector 197 Occ=0.000000D+00 E= 1.580424D+00
MO Center= 1.2D+00, 2.9D-02, -9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.472472 8 C s 80 -9.267101 3 C s
254 7.286491 9 C s 138 -6.868126 5 C s
196 6.489919 7 C s 169 -6.380307 6 C py
192 -5.228205 7 C s 197 -5.007795 7 C px
139 -4.756820 5 C px 285 4.621158 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599496D+00
MO Center= 2.3D-02, -2.0D-01, 4.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.082127 2 C s 283 -7.129312 10 C s
254 -6.725123 9 C s 225 6.670724 8 C s
196 6.023713 7 C s 221 -5.397787 8 C s
136 -5.254085 5 C py 250 -5.279783 9 C s
280 5.046965 10 C px 227 -4.849922 8 C py
Vector 199 Occ=0.000000D+00 E= 1.626050D+00
MO Center= 1.1D-01, 4.5D-01, 4.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.175003 5 C py 279 9.482299 10 C s
163 -8.180842 6 C s 192 7.497376 7 C s
281 7.012653 10 C py 76 6.376614 3 C s
168 -6.353136 6 C px 196 6.143732 7 C s
165 5.231133 6 C py 254 -4.712281 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635333D+00
MO Center= 1.2D+00, 4.5D-01, -9.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.717417 7 C s 134 13.058014 5 C s
279 -11.605700 10 C s 163 -10.334742 6 C s
221 -10.196597 8 C s 250 10.086395 9 C s
47 -6.864546 2 C s 281 -4.967838 10 C py
222 4.567993 8 C px 252 4.509626 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656200D+00
MO Center= 1.1D-01, 4.2D-02, 4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.390154 8 C s 47 9.179456 2 C s
163 -7.198095 6 C s 168 -6.411457 6 C px
134 5.563782 5 C s 51 -5.153322 2 C s
165 4.946709 6 C py 136 4.716983 5 C py
135 4.123910 5 C px 43 -3.965401 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675773D+00
MO Center= -1.6D-01, -1.7D-01, 6.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.651919 2 C s 134 16.731804 5 C s
80 -16.579781 3 C s 279 -15.917418 10 C s
254 11.950280 9 C s 76 -11.100022 3 C s
47 9.061975 2 C s 163 -8.583916 6 C s
138 -8.024216 5 C s 284 -7.353493 10 C px
Vector 203 Occ=0.000000D+00 E= 1.687994D+00
MO Center= 1.2D+00, 3.5D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.727783 8 C s 196 -14.222656 7 C s
221 -10.600956 8 C s 283 -7.037357 10 C s
138 6.966843 5 C s 134 -6.645137 5 C s
192 6.572636 7 C s 226 -6.605071 8 C px
47 5.703570 2 C s 250 5.511427 9 C s
Vector 204 Occ=0.000000D+00 E= 1.695724D+00
MO Center= 2.1D+00, 5.1D-01, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.485696 8 C s 221 -17.866360 8 C s
192 16.069974 7 C s 196 -15.482910 7 C s
250 14.751181 9 C s 138 11.807168 5 C s
279 -11.403138 10 C s 283 -10.716419 10 C s
51 -9.388388 2 C s 163 -8.476234 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704996D+00
MO Center= 1.1D+00, 8.8D-01, -3.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.335894 9 C s 163 -18.292805 6 C s
51 -17.196857 2 C s 139 -13.694492 5 C px
196 -13.652486 7 C s 192 12.547409 7 C s
140 10.757550 5 C py 225 -10.002975 8 C s
283 9.460915 10 C s 167 9.062517 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708625D+00
MO Center= 7.2D-01, -6.1D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -17.277350 7 C s 279 16.691492 10 C s
51 15.712587 2 C s 250 -12.689930 9 C s
134 -10.407756 5 C s 163 10.134164 6 C s
140 6.814536 5 C py 254 6.747055 9 C s
168 6.478932 6 C px 221 6.510565 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746341D+00
MO Center= 8.1D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.721414 7 C s 134 -7.700810 5 C s
76 7.582446 3 C s 138 -6.985366 5 C s
47 -6.429793 2 C s 163 6.250251 6 C s
139 -4.323350 5 C px 225 -4.301858 8 C s
72 -4.258473 3 C s 80 -4.266388 3 C s
Vector 208 Occ=0.000000D+00 E= 1.779737D+00
MO Center= 7.3D-01, 5.3D-01, 6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.347870 3 C s 47 4.038408 2 C s
135 3.616762 5 C px 76 3.587133 3 C s
225 3.489562 8 C s 138 3.332331 5 C s
254 -2.876957 9 C s 134 -2.514246 5 C s
139 2.387662 5 C px 285 -2.335521 10 C py
Vector 209 Occ=0.000000D+00 E= 1.814231D+00
MO Center= -8.0D-01, 2.9D-01, 3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.143842 2 C s 51 -10.169004 2 C s
168 -7.294237 6 C px 135 6.016217 5 C px
77 5.770438 3 C px 80 5.505963 3 C s
134 -4.756693 5 C s 140 -4.674008 5 C py
225 4.688647 8 C s 255 4.648000 9 C px
Vector 210 Occ=0.000000D+00 E= 1.853398D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.105959 6 C px 227 -8.376915 8 C py
167 7.762023 6 C s 197 7.282649 7 C px
134 -6.317677 5 C s 255 -5.890063 9 C px
51 5.533774 2 C s 165 -5.284901 6 C py
136 -5.109422 5 C py 140 5.130906 5 C py
Vector 211 Occ=0.000000D+00 E= 1.871125D+00
MO Center= 1.3D+00, 3.1D-01, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.638113 5 C s 250 7.463476 9 C s
279 -7.197189 10 C s 163 -6.435699 6 C s
281 -5.038452 10 C py 76 -4.407731 3 C s
6 3.673630 1 Cl s 330 3.415660 14 H s
221 -3.128775 8 C s 235 -2.764098 8 C dxx
Vector 212 Occ=0.000000D+00 E= 1.894795D+00
MO Center= 1.7D-01, -3.0D-01, -2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.479076 1 Cl s 227 5.967004 8 C py
283 4.674620 10 C s 197 -4.579156 7 C px
255 4.544245 9 C px 47 -3.854733 2 C s
284 3.682589 10 C px 168 -3.639760 6 C px
51 -3.316759 2 C s 167 -3.290449 6 C s
Vector 213 Occ=0.000000D+00 E= 1.918959D+00
MO Center= -7.2D-01, -1.0D-01, -6.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.979256 1 Cl s 225 -4.485924 8 C s
47 -3.662752 2 C s 22 -3.406724 1 Cl s
37 -3.217020 1 Cl dzz 32 -3.076842 1 Cl dxx
35 -3.067962 1 Cl dyy 139 -3.054121 5 C px
135 -2.763875 5 C px 76 -2.388382 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947720D+00
MO Center= 4.8D-01, 6.8D-01, 2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.366269 6 C s 227 -4.116090 8 C py
197 3.954588 7 C px 283 -3.321888 10 C s
284 -3.329315 10 C px 255 -3.240558 9 C px
340 3.235874 15 H s 169 3.174456 6 C py
51 -3.071064 2 C s 320 -2.962542 13 H s
Vector 215 Occ=0.000000D+00 E= 1.970237D+00
MO Center= -6.1D-01, 1.3D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.356829 1 Cl s 279 7.260393 10 C s
250 -4.548639 9 C s 136 4.356709 5 C py
281 3.036865 10 C py 135 -2.824126 5 C px
47 -2.725571 2 C s 254 2.300113 9 C s
35 -2.272004 1 Cl dyy 22 -2.231239 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.055080D+00
MO Center= -9.3D-01, 7.2D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.949843 2 C s 6 -6.099236 1 Cl s
43 -4.610278 2 C s 90 3.873852 3 C dxx
105 -3.643802 4 O s 72 2.882280 3 C s
64 -2.804473 2 C dyy 148 -2.720425 5 C dxx
66 -2.654914 2 C dzz 61 -2.631011 2 C dxx
Vector 217 Occ=0.000000D+00 E= 2.128020D+00
MO Center= 2.2D+00, -2.3D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.078853 8 C s 135 4.255643 5 C px
223 -4.249075 8 C py 251 -3.999608 9 C px
280 -3.365719 10 C px 294 3.308601 10 C dxy
279 -3.228449 10 C s 136 3.204162 5 C py
252 -3.038006 9 C py 165 2.902278 6 C py
Vector 218 Occ=0.000000D+00 E= 2.153037D+00
MO Center= 2.0D+00, 6.2D-02, -3.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.791787 9 C s 279 -4.691449 10 C s
265 4.173090 9 C dxy 236 3.672583 8 C dxy
294 3.504427 10 C dxy 51 3.431780 2 C s
223 3.200519 8 C py 254 2.504469 9 C s
136 -2.421346 5 C py 196 -2.414774 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188942D+00
MO Center= 6.7D-01, 1.2D+00, -5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.873828 7 C s 134 -3.228905 5 C s
207 -3.223820 7 C dxy 51 2.958814 2 C s
135 2.877109 5 C px 225 -2.771839 8 C s
164 -2.570810 6 C px 238 -2.442442 8 C dyy
151 -2.315659 5 C dyy 178 -2.229924 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.202489D+00
MO Center= 7.4D-01, 8.7D-01, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.174138 8 C dyy 265 -4.663393 9 C dxy
279 4.090280 10 C s 207 3.837965 7 C dxy
178 3.729553 6 C dxy 294 -3.738621 10 C dxy
136 3.590759 5 C py 130 -3.145876 5 C s
206 -3.155218 7 C dxx 264 -3.105070 9 C dxx
Vector 221 Occ=0.000000D+00 E= 2.241528D+00
MO Center= 3.3D-01, 7.2D-01, 6.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.644587 3 C s 275 -5.518142 10 C s
134 -4.987232 5 C s 151 4.871513 5 C dyy
177 -4.593942 6 C dxx 130 4.214496 5 C s
149 -4.069295 5 C dxy 296 -3.716943 10 C dyy
196 -3.490019 7 C s 188 3.436137 7 C s
Vector 222 Occ=0.000000D+00 E= 2.294266D+00
MO Center= -1.6D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.633566 16 H s 149 4.348314 5 C dxy
91 4.049460 3 C dxy 246 4.008542 9 C s
293 -3.872471 10 C dxx 296 -3.847375 10 C dyy
76 3.552488 3 C s 148 3.471434 5 C dxx
267 3.430678 9 C dyy 275 -3.442982 10 C s
Vector 223 Occ=0.000000D+00 E= 2.398028D+00
MO Center= 2.7D-01, -1.7D-02, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.440801 10 C dxy 350 -6.449543 16 H s
178 -4.978652 6 C dxy 148 -4.899276 5 C dxx
254 -4.695723 9 C s 296 4.717505 10 C dyy
284 4.479335 10 C px 320 -4.052374 13 H s
151 4.017232 5 C dyy 225 -4.018025 8 C s
Vector 224 Occ=0.000000D+00 E= 2.423570D+00
MO Center= -1.9D+00, -1.4D+00, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.581726 9 C s 51 2.440264 2 C s
196 -2.041949 7 C s 320 -1.880205 13 H s
148 -1.844410 5 C dxx 235 -1.747074 8 C dxx
330 1.727399 14 H s 178 -1.709082 6 C dxy
77 1.676634 3 C px 17 -1.636439 1 Cl py
Vector 225 Occ=0.000000D+00 E= 2.455479D+00
MO Center= -2.1D+00, -1.5D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.489478 7 C s 225 -2.304425 8 C s
47 2.260875 2 C s 140 -2.205982 5 C py
284 2.079136 10 C px 255 2.060203 9 C px
294 1.994386 10 C dxy 178 -1.860185 6 C dxy
283 1.822914 10 C s 352 1.685251 16 H s
Vector 226 Occ=0.000000D+00 E= 2.473714D+00
MO Center= 1.3D+00, 2.9D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.679488 15 H s 265 9.985639 9 C dxy
350 -8.384454 16 H s 294 8.071726 10 C dxy
267 -7.977793 9 C dyy 250 7.013448 9 C s
296 6.588022 10 C dyy 330 -6.614941 14 H s
235 6.472076 8 C dxx 246 -6.254902 9 C s
Vector 227 Occ=0.000000D+00 E= 2.516411D+00
MO Center= -2.2D+00, -1.5D+00, -3.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.497068 3 C s 51 5.385103 2 C s
134 3.901445 5 C s 225 -3.064114 8 C s
81 2.459434 3 C px 47 2.175520 2 C s
168 2.171753 6 C px 82 2.069945 3 C py
196 -1.763479 7 C s 139 1.567558 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552508D+00
MO Center= -2.2D+00, -1.6D+00, -8.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.724975 3 C s 284 6.513953 10 C px
283 4.526519 10 C s 254 -4.464704 9 C s
168 -4.435661 6 C px 225 -4.298614 8 C s
255 4.108985 9 C px 279 4.020352 10 C s
196 3.923797 7 C s 227 3.712479 8 C py
Vector 229 Occ=0.000000D+00 E= 2.563651D+00
MO Center= -2.1D+00, -1.6D+00, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.020260 2 C s 50 -1.729658 2 C pz
151 1.491067 5 C dyy 265 1.379005 9 C dxy
294 1.275120 10 C dxy 16 -1.244009 1 Cl px
105 1.235269 4 O s 78 1.209568 3 C py
225 1.177929 8 C s 77 1.167871 3 C px
Vector 230 Occ=0.000000D+00 E= 2.635679D+00
MO Center= -1.6D+00, -4.8D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.557803 2 C s 149 -3.701735 5 C dxy
250 -3.270946 9 C s 91 -3.079310 3 C dxy
196 -3.077476 7 C s 81 3.023161 3 C px
82 3.005638 3 C py 134 2.500283 5 C s
296 -2.504915 10 C dyy 279 2.397217 10 C s
Vector 231 Occ=0.000000D+00 E= 2.647210D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.742274 3 C s 51 -3.997714 2 C s
284 3.931706 10 C px 105 3.783466 4 O s
254 -3.795300 9 C s 255 3.546489 9 C px
285 -3.112543 10 C py 227 2.705182 8 C py
283 2.708521 10 C s 78 -2.570210 3 C py
Vector 232 Occ=0.000000D+00 E= 2.674333D+00
MO Center= -1.5D+00, -3.7D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.171507 10 C s 196 4.130124 7 C s
149 -3.973057 5 C dxy 51 3.563284 2 C s
91 -3.560289 3 C dxy 138 -3.406475 5 C s
250 -3.363570 9 C s 296 -3.379454 10 C dyy
350 3.315224 16 H s 275 -3.274043 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732304D+00
MO Center= -1.6D+00, 8.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.652624 4 O s 78 -5.693804 3 C py
107 -4.483735 4 O py 47 -4.418003 2 C s
134 -4.382289 5 C s 51 -4.061446 2 C s
91 3.645818 3 C dxy 109 3.655128 4 O s
77 3.361729 3 C px 72 -3.162494 3 C s
Vector 234 Occ=0.000000D+00 E= 2.799733D+00
MO Center= -1.1D+00, -8.5D-01, 8.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.045116 1 Cl s 105 -3.182156 4 O s
51 -2.865854 2 C s 134 2.589180 5 C s
225 2.552110 8 C s 196 -2.036866 7 C s
279 -1.731725 10 C s 78 1.552172 3 C py
22 1.458164 1 Cl s 72 1.369659 3 C s
Vector 235 Occ=0.000000D+00 E= 2.817097D+00
MO Center= 9.0D-01, -5.9D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.091846 1 Cl s 51 -2.849664 2 C s
80 2.719047 3 C s 139 2.197208 5 C px
138 2.175278 5 C s 254 -2.148123 9 C s
47 -1.951595 2 C s 250 1.714505 9 C s
196 -1.704042 7 C s 285 -1.521867 10 C py
Vector 236 Occ=0.000000D+00 E= 2.916768D+00
MO Center= -1.9D-01, -4.0D-02, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.892027 3 C s 47 2.979649 2 C s
300 -2.842876 11 H s 196 -2.546614 7 C s
285 -2.499217 10 C py 76 -2.263157 3 C s
256 2.203253 9 C py 284 2.066112 10 C px
51 -1.940303 2 C s 283 1.941967 10 C s
Vector 237 Occ=0.000000D+00 E= 2.964872D+00
MO Center= 2.2D+00, 3.1D-01, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.220518 10 C s 220 1.200514 8 C pz
196 -0.994480 7 C s 76 -0.928159 3 C s
135 -0.913629 5 C px 216 -0.908042 8 C pz
352 -0.903589 16 H s 302 0.844660 11 H s
285 -0.809853 10 C py 80 0.770142 3 C s
Vector 238 Occ=0.000000D+00 E= 2.972749D+00
MO Center= 1.7D+00, 5.5D-01, -2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.597787 2 C s 139 2.290253 5 C px
82 1.946744 3 C py 254 -1.629919 9 C s
81 1.537865 3 C px 283 -1.524702 10 C s
83 -1.317315 3 C pz 168 1.260971 6 C px
227 -1.221106 8 C py 279 -1.127517 10 C s
Vector 239 Occ=0.000000D+00 E= 2.985706D+00
MO Center= -5.5D-02, -4.2D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.536323 9 C s 310 3.823518 12 H s
80 -3.466542 3 C s 340 3.430686 15 H s
51 3.351769 2 C s 134 2.670966 5 C s
77 -2.627462 3 C px 135 -2.262571 5 C px
284 -2.239083 10 C px 48 2.126442 2 C px
Vector 240 Occ=0.000000D+00 E= 3.009790D+00
MO Center= 1.7D+00, 1.5D-02, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.036243 2 C s 254 -3.706781 9 C s
340 -3.163635 15 H s 330 -2.684952 14 H s
310 2.576314 12 H s 139 2.372062 5 C px
196 2.251124 7 C s 252 -2.006931 9 C py
250 -1.924036 9 C s 167 -1.762542 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034246D+00
MO Center= 6.7D-01, 2.2D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.862772 2 C s 310 -2.535587 12 H s
81 1.918334 3 C px 163 1.641970 6 C s
139 1.538350 5 C px 43 1.409564 2 C s
168 1.375625 6 C px 135 -1.323318 5 C px
47 1.227953 2 C s 136 -1.181198 5 C py
Vector 242 Occ=0.000000D+00 E= 3.060073D+00
MO Center= 1.3D-01, -1.8D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.197420 2 C s 300 -3.892884 11 H s
76 -3.243738 3 C s 78 2.571255 3 C py
163 2.281117 6 C s 135 -2.071310 5 C px
48 1.838463 2 C px 350 1.801168 16 H s
136 -1.497951 5 C py 77 -1.425390 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091300D+00
MO Center= -9.1D-02, 4.2D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.799021 2 C s 47 -2.251817 2 C s
279 2.258326 10 C s 196 -2.034991 7 C s
76 1.742281 3 C s 134 -1.730940 5 C s
78 -1.611630 3 C py 250 -1.568766 9 C s
310 1.499525 12 H s 254 1.205537 9 C s
Vector 244 Occ=0.000000D+00 E= 3.135499D+00
MO Center= 6.5D-01, 1.0D+00, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.840792 13 H s 350 -4.140996 16 H s
163 3.971767 6 C s 159 -3.234384 6 C s
281 -3.236961 10 C py 196 3.044603 7 C s
250 2.995646 9 C s 279 -2.997733 10 C s
165 -2.800686 6 C py 192 -2.503274 7 C s
Vector 245 Occ=0.000000D+00 E= 3.150815D+00
MO Center= 1.4D+00, 5.0D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.679057 5 C s 330 3.589601 14 H s
225 3.471794 8 C s 283 -3.299874 10 C s
76 -3.083802 3 C s 222 -3.005074 8 C px
51 2.970260 2 C s 163 -2.527863 6 C s
47 2.512276 2 C s 221 2.323082 8 C s
Vector 246 Occ=0.000000D+00 E= 3.197199D+00
MO Center= 1.2D+00, 9.5D-03, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.925058 2 C s 167 -3.875313 6 C s
135 3.708198 5 C px 47 3.590627 2 C s
221 3.509732 8 C s 254 -3.481728 9 C s
139 3.355483 5 C px 196 3.266558 7 C s
279 -3.264328 10 C s 168 -3.131173 6 C px
Vector 247 Occ=0.000000D+00 E= 3.227769D+00
MO Center= 4.5D-01, 3.0D-01, 8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.545876 3 C s 284 -2.483695 10 C px
225 2.414295 8 C s 167 1.993840 6 C s
81 -1.827972 3 C px 283 -1.823713 10 C s
149 1.678913 5 C dxy 227 -1.648082 8 C py
255 -1.566461 9 C px 51 -1.523681 2 C s
Vector 248 Occ=0.000000D+00 E= 3.247202D+00
MO Center= 1.3D+00, 2.5D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.916732 2 C s 47 1.844512 2 C s
300 -1.625244 11 H s 221 1.551223 8 C s
284 -1.467614 10 C px 196 -1.366333 7 C s
80 -1.204713 3 C s 168 1.149589 6 C px
222 -1.038891 8 C px 330 0.995656 14 H s
Vector 249 Occ=0.000000D+00 E= 3.271404D+00
MO Center= 7.0D-01, 6.1D-01, 5.5D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.515656 6 C s 168 3.205218 6 C px
196 -3.024184 7 C s 254 2.912563 9 C s
105 -2.571675 4 O s 284 -2.562663 10 C px
140 2.309565 5 C py 350 -2.068308 16 H s
255 -1.905740 9 C px 296 1.884759 10 C dyy
Vector 250 Occ=0.000000D+00 E= 3.279457D+00
MO Center= 1.6D+00, 6.3D-01, -2.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.486082 6 C px 196 -2.320717 7 C s
51 1.849054 2 C s 254 1.763223 9 C s
167 1.484999 6 C s 140 1.472686 5 C py
284 -1.343290 10 C px 197 1.287133 7 C px
255 -1.183496 9 C px 227 -1.088105 8 C py
Vector 251 Occ=0.000000D+00 E= 3.303732D+00
MO Center= 4.5D-02, 7.4D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.315617 4 O s 167 -2.852917 6 C s
80 2.739560 3 C s 254 -2.619058 9 C s
168 -2.453879 6 C px 140 -2.418652 5 C py
279 2.262969 10 C s 109 -2.085634 4 O s
225 2.090500 8 C s 221 2.066155 8 C s
Vector 252 Occ=0.000000D+00 E= 3.336021D+00
MO Center= -6.6D-02, 6.3D-02, 4.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.212564 2 C s 105 -3.104210 4 O s
225 2.625876 8 C s 51 2.497410 2 C s
310 2.256151 12 H s 48 2.244604 2 C px
80 -1.957698 3 C s 300 -1.622540 11 H s
78 1.580496 3 C py 82 1.515003 3 C py
Vector 253 Occ=0.000000D+00 E= 3.338842D+00
MO Center= -1.7D-01, 2.0D-01, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.691022 4 O s 80 5.575243 3 C s
254 -3.130763 9 C s 134 -2.975885 5 C s
284 2.849002 10 C px 250 2.477265 9 C s
139 2.376949 5 C px 255 2.267573 9 C px
310 2.167098 12 H s 136 2.091374 5 C py
Vector 254 Occ=0.000000D+00 E= 3.364930D+00
MO Center= 1.2D+00, 9.2D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.997363 4 O s 51 4.667623 2 C s
134 4.175243 5 C s 279 -3.936623 10 C s
80 3.159885 3 C s 221 -3.161305 8 C s
163 -2.556100 6 C s 250 2.536594 9 C s
252 2.521551 9 C py 281 -2.475449 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383669D+00
MO Center= 1.5D+00, 3.0D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.884366 5 C s 221 -6.571196 8 C s
279 -6.452992 10 C s 250 6.243416 9 C s
225 4.793521 8 C s 163 -4.607329 6 C s
281 -4.239091 10 C py 252 3.686279 9 C py
283 -3.306056 10 C s 135 3.113404 5 C px
Vector 256 Occ=0.000000D+00 E= 3.421838D+00
MO Center= 9.8D-01, 7.0D-01, -3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.387742 9 C s 105 -3.210327 4 O s
320 2.419492 13 H s 164 2.296069 6 C px
280 -2.102736 10 C px 300 -2.043625 11 H s
78 2.025221 3 C py 47 1.964252 2 C s
169 -1.822246 6 C py 251 -1.816402 9 C px
Vector 257 Occ=0.000000D+00 E= 3.436839D+00
MO Center= -1.7D-01, -2.3D-01, 4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.860428 5 C s 300 -3.137900 11 H s
47 -2.990949 2 C s 43 2.499455 2 C s
225 2.268275 8 C s 51 -1.993456 2 C s
62 -1.931876 2 C dxy 105 -1.868720 4 O s
283 -1.818561 10 C s 281 -1.797229 10 C py
Vector 258 Occ=0.000000D+00 E= 3.462893D+00
MO Center= 1.5D+00, 3.2D-01, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.982176 9 C s 76 -2.216914 3 C s
80 -1.966905 3 C s 134 1.900570 5 C s
283 -1.546188 10 C s 285 1.467329 10 C py
139 -1.433144 5 C px 256 -1.277578 9 C py
284 -1.282099 10 C px 246 -1.261030 9 C s
Vector 259 Occ=0.000000D+00 E= 3.468289D+00
MO Center= 1.8D+00, 1.8D-01, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.647360 9 C s 196 2.135315 7 C s
139 -1.845993 5 C px 246 -1.714923 9 C s
80 -1.687507 3 C s 135 -1.690364 5 C px
138 -1.627598 5 C s 136 1.560596 5 C py
225 -1.437261 8 C s 330 -1.373177 14 H s
Vector 260 Occ=0.000000D+00 E= 3.481656D+00
MO Center= 1.0D+00, 1.9D-01, -3.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.043207 5 C px 255 1.858209 9 C px
139 1.671767 5 C px 167 -1.676698 6 C s
226 -1.577169 8 C px 196 -1.536048 7 C s
281 -1.435431 10 C py 264 1.417323 9 C dxx
80 1.394481 3 C s 51 1.359746 2 C s
Vector 261 Occ=0.000000D+00 E= 3.491190D+00
MO Center= 1.1D+00, 4.4D-01, -7.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.530512 8 C s 51 2.312807 2 C s
134 -1.993748 5 C s 105 -1.842985 4 O s
225 -1.545033 8 C s 340 -1.482236 15 H s
47 1.467587 2 C s 78 1.308901 3 C py
76 -1.130814 3 C s 22 -1.050955 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.498309D+00
MO Center= -6.9D-01, -5.2D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.284085 5 C s 250 3.495772 9 C s
51 -3.298345 2 C s 76 2.649353 3 C s
225 2.611920 8 C s 135 2.572519 5 C px
105 -2.537331 4 O s 163 -2.512242 6 C s
279 -2.477314 10 C s 281 -2.291080 10 C py
Vector 263 Occ=0.000000D+00 E= 3.507361D+00
MO Center= 1.5D+00, 2.9D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.115568 9 C s 51 2.402579 2 C s
47 2.116627 2 C s 76 -1.964730 3 C s
80 -1.717117 3 C s 251 -1.609321 9 C px
330 -1.601597 14 H s 164 1.496281 6 C px
246 -1.472591 9 C s 222 1.406267 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541850D+00
MO Center= 6.2D-01, 4.3D-01, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.721569 9 C s 80 -2.537861 3 C s
76 2.467107 3 C s 163 -2.201160 6 C s
105 -1.925375 4 O s 225 1.920711 8 C s
284 -1.875738 10 C px 280 -1.420241 10 C px
254 1.388802 9 C s 136 1.326397 5 C py
Vector 265 Occ=0.000000D+00 E= 3.557894D+00
MO Center= 1.3D+00, 4.4D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.702632 6 C s 250 -4.246298 9 C s
279 3.837419 10 C s 138 -2.861150 5 C s
281 2.715807 10 C py 225 -2.483057 8 C s
135 -2.334933 5 C px 139 -2.012961 5 C px
254 1.989557 9 C s 192 -1.957641 7 C s
Vector 266 Occ=0.000000D+00 E= 3.560495D+00
MO Center= 5.0D-01, 2.7D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.109109 5 C s 78 2.104399 3 C py
76 -2.021427 3 C s 80 1.881482 3 C s
136 -1.776835 5 C py 279 -1.684362 10 C s
281 -1.626596 10 C py 47 1.404531 2 C s
254 -1.367548 9 C s 285 -1.342266 10 C py
Vector 267 Occ=0.000000D+00 E= 3.586532D+00
MO Center= 1.1D-01, 3.0D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.764167 5 C s 51 2.657502 2 C s
78 2.053253 3 C py 136 -1.670866 5 C py
275 -1.677567 10 C s 192 -1.569874 7 C s
350 1.413335 16 H s 296 -1.325181 10 C dyy
62 1.285585 2 C dxy 76 -1.261996 3 C s
Vector 268 Occ=0.000000D+00 E= 3.599424D+00
MO Center= 1.0D+00, 1.1D-01, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.777279 5 C s 225 -3.781929 8 C s
279 3.676391 10 C s 221 -3.480212 8 C s
192 -2.787230 7 C s 256 2.641672 9 C py
252 2.229823 9 C py 149 -2.103586 5 C dxy
285 -2.071915 10 C py 164 1.902601 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619129D+00
MO Center= 9.0D-01, 2.1D-01, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.047854 10 C s 134 -5.578563 5 C s
250 -4.899666 9 C s 275 -3.184183 10 C s
281 3.139795 10 C py 221 2.928907 8 C s
252 -2.420660 9 C py 136 2.372885 5 C py
340 -2.110226 15 H s 246 2.026153 9 C s
Vector 270 Occ=0.000000D+00 E= 3.649326D+00
MO Center= 1.1D+00, 4.5D-01, -5.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.185915 3 C s 221 5.830267 8 C s
192 -4.479409 7 C s 168 -4.022777 6 C px
254 -3.781397 9 C s 135 3.529092 5 C px
340 -3.546257 15 H s 136 3.341015 5 C py
252 -3.319427 9 C py 139 3.041189 5 C px
Vector 271 Occ=0.000000D+00 E= 3.658309D+00
MO Center= 1.3D-01, 6.2D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.550585 2 C s 79 -1.370490 3 C pz
167 -1.328004 6 C s 94 1.316544 3 C dyz
49 1.228594 2 C py 64 1.183394 2 C dyy
81 1.176707 3 C px 310 -1.131327 12 H s
139 1.118181 5 C px 284 1.106327 10 C px
Vector 272 Occ=0.000000D+00 E= 3.662658D+00
MO Center= 5.5D-01, 4.0D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.933126 10 C s 250 -4.310709 9 C s
134 -4.221712 5 C s 221 3.609164 8 C s
105 3.447816 4 O s 136 3.259323 5 C py
192 -2.991714 7 C s 254 -2.666808 9 C s
78 -2.584799 3 C py 47 -2.114032 2 C s
Vector 273 Occ=0.000000D+00 E= 3.671035D+00
MO Center= -3.0D-01, -2.6D-01, 4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -6.527043 9 C s 47 5.983597 2 C s
279 5.103419 10 C s 51 -4.382504 2 C s
221 4.274489 8 C s 192 -4.166797 7 C s
80 3.694689 3 C s 134 -3.402925 5 C s
254 -3.169452 9 C s 196 2.928745 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678778D+00
MO Center= 1.7D+00, 5.5D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.686252 9 C s 134 -5.489839 5 C s
80 5.241830 3 C s 139 4.361194 5 C px
225 3.469061 8 C s 138 3.360937 5 C s
192 -2.873887 7 C s 163 2.757206 6 C s
283 -2.671669 10 C s 251 2.186153 9 C px
Vector 275 Occ=0.000000D+00 E= 3.693517D+00
MO Center= 5.7D-01, 2.9D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.195053 3 C s 250 5.090810 9 C s
135 3.994274 5 C px 279 -3.846096 10 C s
221 -3.394057 8 C s 163 -3.001903 6 C s
280 -2.813890 10 C px 51 -2.584170 2 C s
251 -2.064868 9 C px 77 1.812473 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731713D+00
MO Center= 1.3D+00, -9.1D-02, -8.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.864869 3 C s 138 2.033933 5 C s
47 1.826008 2 C s 196 -1.810882 7 C s
254 -1.649975 9 C s 49 1.620777 2 C py
163 -1.314910 6 C s 310 -1.276885 12 H s
135 1.263223 5 C px 77 1.251836 3 C px
Vector 277 Occ=0.000000D+00 E= 3.734760D+00
MO Center= 1.3D+00, 2.3D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.296805 10 C s 136 5.947995 5 C py
134 -4.387227 5 C s 78 -4.104741 3 C py
47 -4.024846 2 C s 105 3.124826 4 O s
149 -2.431088 5 C dxy 281 2.226715 10 C py
192 -2.204419 7 C s 164 2.071409 6 C px
Vector 278 Occ=0.000000D+00 E= 3.749395D+00
MO Center= 1.1D+00, 2.2D-01, -4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.351216 10 C s 80 -1.886487 3 C s
254 1.894920 9 C s 136 1.693444 5 C py
139 -1.479791 5 C px 192 -1.477019 7 C s
310 -1.310751 12 H s 138 -1.176062 5 C s
47 -1.170038 2 C s 320 1.164189 13 H s
Vector 279 Occ=0.000000D+00 E= 3.768036D+00
MO Center= 3.3D-01, 1.3D-01, 2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.793232 10 C s 250 -4.515792 9 C s
51 4.121761 2 C s 192 -3.979742 7 C s
136 3.321405 5 C py 138 -3.332357 5 C s
196 3.192615 7 C s 135 -3.022489 5 C px
281 2.734418 10 C py 221 2.657524 8 C s
Vector 280 Occ=0.000000D+00 E= 3.774173D+00
MO Center= 1.3D+00, 7.5D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.786449 6 C s 192 -3.113621 7 C s
136 -2.099635 5 C py 221 1.875822 8 C s
134 -1.584102 5 C s 94 -1.324939 3 C dyz
250 -1.299723 9 C s 51 1.256973 2 C s
76 1.215471 3 C s 152 1.102113 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806333D+00
MO Center= 1.2D+00, 8.9D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.568175 7 C s 254 -3.349138 9 C s
196 2.753278 7 C s 77 -2.373327 3 C px
135 -2.154002 5 C px 340 -1.984108 15 H s
267 1.941043 9 C dyy 279 1.864991 10 C s
221 -1.783200 8 C s 163 -1.739979 6 C s
Vector 282 Occ=0.000000D+00 E= 3.818446D+00
MO Center= 1.5D+00, 9.7D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.873025 7 C s 221 -4.450550 8 C s
279 -3.528864 10 C s 250 3.372839 9 C s
227 -3.247762 8 C py 255 -2.763328 9 C px
196 2.659041 7 C s 222 2.586910 8 C px
76 -2.547456 3 C s 254 -2.317962 9 C s
Vector 283 Occ=0.000000D+00 E= 3.825536D+00
MO Center= 1.2D+00, 6.3D-01, -7.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.239192 6 C s 192 -6.683415 7 C s
250 -5.626920 9 C s 134 -5.385926 5 C s
221 4.426447 8 C s 136 -4.325236 5 C py
165 -3.302498 6 C py 135 -3.274556 5 C px
279 3.235275 10 C s 280 2.798578 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848385D+00
MO Center= 1.4D+00, 4.8D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.937880 5 C s 192 6.653153 7 C s
221 -5.375357 8 C s 163 -5.237873 6 C s
227 3.715005 8 C py 279 -3.478506 10 C s
194 -3.062695 7 C py 223 -2.991439 8 C py
281 -2.958961 10 C py 168 -2.708754 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868364D+00
MO Center= 1.2D+00, 6.9D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.076576 7 C s 163 -8.599572 6 C s
279 -8.175567 10 C s 221 -7.687363 8 C s
134 7.360965 5 C s 250 6.315077 9 C s
135 5.418636 5 C px 281 -3.878485 10 C py
194 -3.342950 7 C py 165 3.096422 6 C py
Vector 286 Occ=0.000000D+00 E= 3.873961D+00
MO Center= 4.2D-01, 5.1D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.620139 7 C s 279 -9.720066 10 C s
250 7.757791 9 C s 51 7.592903 2 C s
221 -6.712893 8 C s 163 -6.542815 6 C s
134 5.701303 5 C s 225 -5.466164 8 C s
135 4.839367 5 C px 164 -3.770425 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915879D+00
MO Center= 1.2D+00, 4.3D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.655062 8 C s 76 4.403757 3 C s
135 4.148541 5 C px 254 -3.956587 9 C s
192 3.883531 7 C s 250 3.646465 9 C s
163 -3.208636 6 C s 279 -3.091114 10 C s
275 2.995951 10 C s 77 2.771012 3 C px
Vector 288 Occ=0.000000D+00 E= 3.926995D+00
MO Center= 1.2D+00, 4.0D-01, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.585642 8 C s 163 -3.412816 6 C s
135 3.286752 5 C px 192 3.030992 7 C s
51 2.722587 2 C s 196 2.717337 7 C s
76 2.700726 3 C s 279 -2.710335 10 C s
254 -2.694489 9 C s 250 2.526076 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950581D+00
MO Center= 9.3D-01, 5.3D-01, -7.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.248979 7 C s 163 -4.372728 6 C s
192 3.322328 7 C s 254 -3.300237 9 C s
76 2.922760 3 C s 47 -2.404975 2 C s
236 -2.147584 8 C dxy 135 2.080834 5 C px
105 2.042353 4 O s 238 2.002885 8 C dyy
Vector 290 Occ=0.000000D+00 E= 4.000439D+00
MO Center= 6.6D-01, 3.6D-01, 4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.664631 10 C dyy 350 -4.219448 16 H s
135 -3.615036 5 C px 149 3.271829 5 C dxy
225 -3.155567 8 C s 51 -3.049892 2 C s
340 2.956815 15 H s 265 2.767490 9 C dxy
91 2.714031 3 C dxy 267 -2.513389 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.020132D+00
MO Center= 9.6D-02, 3.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.112449 8 C s 196 4.034342 7 C s
168 -4.007947 6 C px 265 3.862791 9 C dxy
279 -3.781597 10 C s 135 3.718325 5 C px
294 3.604999 10 C dxy 350 -3.401566 16 H s
340 3.214289 15 H s 134 3.020245 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056283D+00
MO Center= -5.2D-01, -9.2D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.406218 3 C px 254 -2.298937 9 C s
105 2.245778 4 O s 135 2.064695 5 C px
167 -2.023104 6 C s 80 2.012335 3 C s
139 2.017392 5 C px 255 1.530377 9 C px
284 1.533530 10 C px 140 -1.452619 5 C py
Vector 293 Occ=0.000000D+00 E= 4.102614D+00
MO Center= 2.0D+00, -4.3D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.012408 3 C s 294 -2.795821 10 C dxy
192 2.579756 7 C s 265 -2.066349 9 C dxy
51 -1.949239 2 C s 284 1.937799 10 C px
254 -1.919580 9 C s 138 1.831173 5 C s
151 -1.756721 5 C dyy 163 -1.629582 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117189D+00
MO Center= 1.1D+00, -7.7D-03, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.485370 9 C dxy 196 3.039575 7 C s
294 2.834249 10 C dxy 254 -2.576223 9 C s
168 -2.422566 6 C px 192 -2.291385 7 C s
167 -2.271560 6 C s 178 -2.055690 6 C dxy
238 -1.913977 8 C dyy 284 1.921968 10 C px
Vector 295 Occ=0.000000D+00 E= 4.125309D+00
MO Center= 1.3D+00, 3.4D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.431232 8 C py 168 -4.045850 6 C px
283 3.930097 10 C s 136 3.684310 5 C py
197 -3.342238 7 C px 149 3.322812 5 C dxy
255 3.335294 9 C px 294 -3.307071 10 C dxy
284 3.146592 10 C px 51 -3.076750 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149875D+00
MO Center= 5.6D-01, -3.4D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.525519 9 C s 80 3.443288 3 C s
134 -2.888048 5 C s 76 2.797881 3 C s
51 -2.602353 2 C s 77 1.567010 3 C px
138 1.559395 5 C s 284 1.512563 10 C px
140 -1.476903 5 C py 265 1.430950 9 C dxy
Vector 297 Occ=0.000000D+00 E= 4.158977D+00
MO Center= 2.2D+00, -4.0D-01, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.711661 3 C s 80 1.626347 3 C s
254 -1.485059 9 C s 134 -1.158643 5 C s
250 1.157106 9 C s 192 1.119636 7 C s
51 -1.032043 2 C s 284 0.978125 10 C px
225 -0.815785 8 C s 279 -0.745224 10 C s
Vector 298 Occ=0.000000D+00 E= 4.169997D+00
MO Center= 9.4D-01, 1.9D+00, 5.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.556694 3 C s 51 -1.411829 2 C s
254 -1.328441 9 C s 168 -1.176182 6 C px
76 1.120849 3 C s 192 1.090406 7 C s
134 -1.077687 5 C s 221 -1.056905 8 C s
225 1.037374 8 C s 325 -0.972683 13 H pz
Vector 299 Occ=0.000000D+00 E= 4.189887D+00
MO Center= -5.0D-01, -1.3D-01, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.801360 5 C s 279 -5.759397 10 C s
51 4.505866 2 C s 76 -3.963341 3 C s
163 -2.590130 6 C s 281 -2.310033 10 C py
275 2.295235 10 C s 192 2.140619 7 C s
130 -2.077795 5 C s 80 -1.849825 3 C s
Vector 300 Occ=0.000000D+00 E= 4.220964D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.403047 5 C s 279 -3.354129 10 C s
76 -2.593273 3 C s 192 2.301092 7 C s
275 1.862149 10 C s 130 -1.775959 5 C s
221 -1.773472 8 C s 250 1.637756 9 C s
91 1.581265 3 C dxy 136 -1.459706 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235868D+00
MO Center= 1.5D+00, 5.4D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.007423 8 C s 196 -3.871816 7 C s
51 3.688496 2 C s 235 3.523636 8 C dxx
330 -3.527992 14 H s 217 3.260084 8 C s
149 -2.576370 5 C dxy 225 2.392352 8 C s
267 -2.270526 9 C dyy 163 -2.258629 6 C s
Vector 302 Occ=0.000000D+00 E= 4.246625D+00
MO Center= 4.4D-01, -5.3D-02, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.817983 8 C s 192 4.766910 7 C s
250 3.760335 9 C s 225 3.650937 8 C s
340 3.211266 15 H s 51 -3.159163 2 C s
246 -3.169474 9 C s 279 -2.981999 10 C s
267 -2.863276 9 C dyy 217 2.446805 8 C s
Vector 303 Occ=0.000000D+00 E= 4.247576D+00
MO Center= 1.2D+00, 4.2D-01, -9.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.678112 6 C s 149 3.000154 5 C dxy
265 -2.868772 9 C dxy 134 -2.784427 5 C s
250 -2.730720 9 C s 254 -2.707280 9 C s
80 2.457254 3 C s 178 2.438051 6 C dxy
320 2.415092 13 H s 136 -2.281779 5 C py
Vector 304 Occ=0.000000D+00 E= 4.273577D+00
MO Center= 7.5D-01, 9.0D-02, 8.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.365604 13 H s 163 3.169408 6 C s
51 2.668537 2 C s 180 -2.647298 6 C dyy
159 -2.633532 6 C s 148 2.519461 5 C dxx
47 2.431982 2 C s 76 -2.409359 3 C s
178 2.398904 6 C dxy 265 2.177138 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291981D+00
MO Center= 8.3D-01, 1.4D-01, 9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.400300 10 C s 134 7.869056 5 C s
250 5.970686 9 C s 51 -3.650945 2 C s
163 -3.498210 6 C s 130 -3.283732 5 C s
139 -2.987041 5 C px 296 2.808622 10 C dyy
148 -2.705552 5 C dxx 221 -2.621859 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332450D+00
MO Center= -6.6D-02, -4.8D-01, 6.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.203550 10 C s 250 -3.748003 9 C s
47 2.626989 2 C s 51 2.621192 2 C s
221 2.516949 8 C s 254 2.500178 9 C s
275 -2.283475 10 C s 296 -2.266899 10 C dyy
225 -2.183305 8 C s 350 2.129041 16 H s
Vector 307 Occ=0.000000D+00 E= 4.352042D+00
MO Center= 1.5D+00, 4.0D-01, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.457686 9 C s 279 -6.267980 10 C s
192 3.728340 7 C s 196 -3.464484 7 C s
148 3.232310 5 C dxx 221 -3.212167 8 C s
164 -2.767249 6 C px 320 2.667540 13 H s
251 -2.572493 9 C px 168 2.475574 6 C px
Vector 308 Occ=0.000000D+00 E= 4.369092D+00
MO Center= 9.7D-01, 1.7D-01, 5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.312066 8 C s 250 5.771235 9 C s
279 -5.020249 10 C s 350 -4.701912 16 H s
196 -4.670651 7 C s 192 4.622912 7 C s
275 4.186083 10 C s 296 3.862175 10 C dyy
159 3.689450 6 C s 246 -3.601715 9 C s
Vector 309 Occ=0.000000D+00 E= 4.424227D+00
MO Center= 3.0D+00, 4.2D-01, -6.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.598910 8 C s 250 -4.892449 9 C s
223 -4.482785 8 C py 252 -4.198043 9 C py
225 -3.209799 8 C s 283 3.164885 10 C s
281 2.967662 10 C py 227 2.945938 8 C py
265 2.941128 9 C dxy 255 2.889191 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487259D+00
MO Center= 1.5D+00, -2.8D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.766226 9 C s 196 3.505803 7 C s
246 -3.418103 9 C s 238 2.874471 8 C dyy
275 2.858611 10 C s 264 -2.772153 9 C dxx
134 -2.638539 5 C s 254 -2.567613 9 C s
280 -2.399212 10 C px 217 2.379831 8 C s
Vector 311 Occ=0.000000D+00 E= 4.521042D+00
MO Center= 1.4D+00, 4.8D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.271698 5 C py 280 -6.059773 10 C px
223 -5.028216 8 C py 227 5.011420 8 C py
163 -4.813186 6 C s 164 4.385775 6 C px
168 -4.354773 6 C px 251 -4.356425 9 C px
165 4.263224 6 C py 197 -3.916643 7 C px
Vector 312 Occ=0.000000D+00 E= 4.549362D+00
MO Center= 1.4D+00, 3.2D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.565753 10 C dxy 350 -6.526761 16 H s
265 6.018569 9 C dxy 340 5.898335 15 H s
196 -5.043295 7 C s 279 4.903011 10 C s
254 4.646552 9 C s 296 4.442164 10 C dyy
192 4.238460 7 C s 250 -3.637720 9 C s
Vector 313 Occ=0.000000D+00 E= 4.628467D+00
MO Center= 1.1D+00, 3.8D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.078877 5 C s 151 -5.548442 5 C dyy
340 5.150486 15 H s 246 -4.514221 9 C s
163 -4.194312 6 C s 130 -4.161515 5 C s
267 -4.146356 9 C dyy 275 4.088631 10 C s
178 3.888974 6 C dxy 293 3.907540 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.708908D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.691224 1 Cl s 51 -6.647884 2 C s
5 6.148173 1 Cl s 32 -4.394066 1 Cl dxx
35 -4.355347 1 Cl dyy 37 -4.343222 1 Cl dzz
4 -3.591899 1 Cl s 26 -3.052420 1 Cl dxx
29 -3.059796 1 Cl dyy 31 -3.056719 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.718951D+00
MO Center= 4.0D-01, 3.7D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.472359 3 C s 51 4.723001 2 C s
80 -4.622267 3 C s 178 4.179426 6 C dxy
330 -4.048098 14 H s 320 3.998752 13 H s
163 -3.866792 6 C s 254 3.883428 9 C s
148 3.794873 5 C dxx 225 -3.538145 8 C s
Vector 316 Occ=0.000000D+00 E= 4.842924D+00
MO Center= 1.9D+00, -5.8D-02, -3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.407473 5 C px 250 3.196866 9 C s
80 2.872132 3 C s 320 2.767051 13 H s
178 2.669428 6 C dxy 138 2.625014 5 C s
163 -2.297574 6 C s 254 -2.172821 9 C s
196 -1.960496 7 C s 225 1.827604 8 C s
Vector 317 Occ=0.000000D+00 E= 4.866784D+00
MO Center= -2.6D-01, -3.0D-01, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.952901 2 C s 279 2.939255 10 C s
294 2.497088 10 C dxy 350 -2.355329 16 H s
167 -2.248051 6 C s 192 -2.222121 7 C s
330 2.229377 14 H s 163 2.073852 6 C s
22 -1.951062 1 Cl s 81 1.778171 3 C px
Vector 318 Occ=0.000000D+00 E= 4.990230D+00
MO Center= 1.5D+00, 6.8D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.705438 2 C s 134 -3.285050 5 C s
139 2.638648 5 C px 178 -2.615107 6 C dxy
151 2.480169 5 C dyy 254 -2.246407 9 C s
225 2.085177 8 C s 167 -2.071400 6 C s
279 2.013837 10 C s 221 1.892753 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111020D+00
MO Center= 8.5D-01, 3.6D-01, -3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.899617 5 C s 80 3.876641 3 C s
139 3.659037 5 C px 225 3.401601 8 C s
196 -3.292462 7 C s 254 -2.460421 9 C s
51 -2.044044 2 C s 131 -1.896371 5 C px
285 -1.588583 10 C py 169 1.462990 6 C py
Vector 320 Occ=0.000000D+00 E= 5.209931D+00
MO Center= -1.5D+00, 2.5D-01, 8.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.363380 3 C pz 51 1.338015 2 C s
139 1.302204 5 C px 91 1.152051 3 C dxy
53 1.108943 2 C py 80 1.100807 3 C s
81 1.069891 3 C px 104 1.054327 4 O pz
196 -1.018361 7 C s 57 0.920669 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.225905D+00
MO Center= 7.7D-01, 1.5D+00, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.737532 8 C s 168 2.569780 6 C px
254 2.313324 9 C s 140 1.901690 5 C py
226 1.873132 8 C px 167 1.755027 6 C s
189 -1.393696 7 C px 80 -1.369313 3 C s
322 1.308656 13 H s 139 -1.211822 5 C px
Vector 322 Occ=0.000000D+00 E= 5.243894D+00
MO Center= 2.2D+00, 2.7D-01, -4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.847665 5 C dxy 267 1.808223 9 C dyy
350 1.609943 16 H s 161 1.440389 6 C py
217 -1.438676 8 C s 132 1.402866 5 C py
218 1.382623 8 C px 246 1.370397 9 C s
277 1.343727 10 C py 294 -1.320001 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262927D+00
MO Center= -7.2D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.041754 2 C s 225 1.742038 8 C s
283 -1.601305 10 C s 149 -1.368995 5 C dxy
80 -1.354778 3 C s 280 1.294314 10 C px
136 -1.237509 5 C py 250 -1.225090 9 C s
91 -1.208538 3 C dxy 284 -1.158718 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321984D+00
MO Center= 1.7D+00, -8.3D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.285036 9 C dxy 294 3.253751 10 C dxy
296 2.842580 10 C dyy 340 2.670199 15 H s
350 -2.668411 16 H s 267 -2.537077 9 C dyy
246 -2.397486 9 C s 275 2.345891 10 C s
76 -2.084179 3 C s 196 -2.062642 7 C s
Vector 325 Occ=0.000000D+00 E= 5.374383D+00
MO Center= 1.5D+00, 4.9D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.811670 5 C dxy 276 -2.434857 10 C px
51 -2.359685 2 C s 227 2.325406 8 C py
247 -2.198505 9 C px 219 -2.157967 8 C py
132 2.126459 5 C py 283 2.090644 10 C s
236 1.952700 8 C dxy 255 1.822507 9 C px
Vector 326 Occ=0.000000D+00 E= 5.553288D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.667020 5 C dxy 47 -3.215538 2 C s
135 -3.025798 5 C px 77 -2.898715 3 C px
167 -2.592259 6 C s 196 2.162438 7 C s
51 2.062344 2 C s 138 -1.983036 5 C s
296 1.976533 10 C dyy 91 1.914831 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.383098D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.532105 3 C dxy 73 2.073805 3 C px
74 -1.980351 3 C py 151 1.893792 5 C dyy
103 -1.880368 4 O py 163 1.844947 6 C s
294 1.698690 10 C dxy 72 -1.538952 3 C s
93 -1.508086 3 C dyy 102 1.469345 4 O px
Vector 328 Occ=0.000000D+00 E= 6.957342D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.512123 2 C s 196 1.372294 7 C s
225 -1.337205 8 C s 284 1.292521 10 C px
115 1.259806 4 O dxz 167 -1.053836 6 C s
117 0.854956 4 O dyz 283 0.790501 10 C s
138 -0.783954 5 C s 255 0.732154 9 C px
Vector 329 Occ=0.000000D+00 E= 7.022648D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.825220 2 C s 139 1.323558 5 C px
91 -1.293770 3 C dxy 196 -1.251434 7 C s
138 1.136715 5 C s 283 -1.076068 10 C s
47 -1.063985 2 C s 80 1.061040 3 C s
254 -1.040637 9 C s 169 1.022695 6 C py
Vector 330 Occ=0.000000D+00 E= 7.193221D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.414133 4 O dyz 115 -1.161135 4 O dxz
123 -1.045128 4 O dyz 134 -0.865262 5 C s
121 0.854201 4 O dxz 136 0.826380 5 C py
94 -0.660254 3 C dyz 279 0.589125 10 C s
92 0.549925 3 C dxz 135 0.549667 5 C px
Vector 331 Occ=0.000000D+00 E= 7.408803D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.584306 5 C dxy 80 1.364452 3 C s
91 1.314991 3 C dxy 279 -1.266903 10 C s
93 1.242906 3 C dyy 138 1.204493 5 C s
105 -1.153641 4 O s 47 1.124846 2 C s
106 -1.120979 4 O px 78 1.085006 3 C py
Vector 332 Occ=0.000000D+00 E= 7.462192D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.324754 4 O s 134 -3.035560 5 C s
47 -2.899077 2 C s 78 -2.879568 3 C py
279 2.840463 10 C s 90 -2.507882 3 C dxx
51 -2.472946 2 C s 107 -2.413881 4 O py
93 -2.159345 3 C dyy 76 1.892576 3 C s
Vector 333 Occ=0.000000D+00 E= 8.748060D+00
MO Center= 1.8D+00, 3.0D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.580263 9 C s 275 3.274759 10 C s
217 2.981085 8 C s 130 2.790677 5 C s
159 2.499289 6 C s 188 2.429240 7 C s
279 2.380134 10 C s 250 2.276721 9 C s
80 -2.204317 3 C s 134 2.204976 5 C s
Vector 334 Occ=0.000000D+00 E= 8.871360D+00
MO Center= 1.8D+00, 8.3D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.323898 7 C s 159 3.450894 6 C s
275 -3.429372 10 C s 163 3.039882 6 C s
250 -2.853842 9 C s 246 -2.658766 9 C s
192 2.176909 7 C s 279 -1.901131 10 C s
200 -1.753777 7 C dxx 205 -1.757809 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.874567D+00
MO Center= 8.1D-01, 3.6D-01, 2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.145315 5 C s 47 3.969630 2 C s
134 -3.296718 5 C s 217 3.094959 8 C s
221 2.894451 8 C s 76 -2.616878 3 C s
43 2.368106 2 C s 246 2.019835 9 C s
72 -1.964214 3 C s 147 1.950471 5 C dzz
Vector 336 Occ=0.000000D+00 E= 8.900113D+00
MO Center= -9.7D-01, -5.0D-01, 8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.478102 2 C s 43 5.246472 2 C s
55 -2.906892 2 C dxx 58 -2.891425 2 C dyy
60 -2.901579 2 C dzz 61 -2.710278 2 C dxx
66 -2.719445 2 C dzz 64 -2.674176 2 C dyy
254 2.026082 9 C s 196 -1.945912 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986351D+00
MO Center= -5.3D-01, 5.3D-01, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.013703 3 C s 72 5.527417 3 C s
87 -2.823627 3 C dyy 89 -2.802772 3 C dzz
84 -2.785477 3 C dxx 93 -2.627878 3 C dyy
90 -2.389521 3 C dxx 95 -2.373354 3 C dzz
51 -2.181595 2 C s 275 -1.790413 10 C s
Vector 338 Occ=0.000000D+00 E= 9.097977D+00
MO Center= 1.6D+00, 4.8D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.817301 7 C s 279 -6.519905 10 C s
192 -4.535263 7 C s 225 -4.410247 8 C s
134 4.123796 5 C s 188 -3.356668 7 C s
250 3.247410 9 C s 76 -3.221968 3 C s
254 -3.059703 9 C s 275 -3.004473 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117528D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.881612 8 C s 250 5.446218 9 C s
221 -5.103212 8 C s 163 4.916067 6 C s
254 -4.869000 9 C s 134 -4.463511 5 C s
283 -3.625209 10 C s 167 -3.373942 6 C s
139 3.029114 5 C px 168 -2.969832 6 C px
Vector 340 Occ=0.000000D+00 E= 9.221168D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.005816 7 C s 163 6.504440 6 C s
221 6.059436 8 C s 134 -5.770741 5 C s
250 -5.699292 9 C s 279 5.484574 10 C s
196 3.707304 7 C s 225 -3.645734 8 C s
188 -2.900442 7 C s 51 2.581580 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446210D+01
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.452297 1 Cl s 5 4.841788 1 Cl s
3 -3.142772 1 Cl s 26 -2.642305 1 Cl dxx
29 -2.642563 1 Cl dyy 31 -2.641678 1 Cl dzz
51 -2.586665 2 C s 32 -2.125364 1 Cl dxx
35 -2.122825 1 Cl dyy 37 -2.123891 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793834D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580988 4 O s 105 7.319384 4 O s
113 -3.320537 4 O dxx 116 -3.321525 4 O dyy
118 -3.316980 4 O dzz 124 -2.830563 4 O dzz
119 -2.791251 4 O dxx 122 -2.771933 4 O dyy
80 2.732633 3 C s 51 2.215525 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609731D+01
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.688657 1 Cl py 8 2.666581 1 Cl py
12 -2.026122 1 Cl pz 9 -2.009624 1 Cl pz
14 -1.914388 1 Cl py 196 1.636384 7 C s
80 1.475476 3 C s 284 1.478536 10 C px
15 1.444777 1 Cl pz 254 -1.324001 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620905D+01
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.810122 1 Cl px 7 2.789762 1 Cl px
13 -2.016262 1 Cl px 12 -1.928144 1 Cl pz
9 -1.914506 1 Cl pz 15 1.387722 1 Cl pz
284 -1.230543 10 C px 196 -1.165059 7 C s
255 -1.154683 9 C px 283 -1.157390 10 C s
Vector 345 Occ=0.000000D+00 E= 2.727412D+01
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.019246 2 C s 8 -2.149260 1 Cl py
11 -2.143611 1 Cl py 9 -2.106670 1 Cl pz
12 -2.100855 1 Cl pz 7 -1.927442 1 Cl px
10 -1.922717 1 Cl px 14 1.676233 1 Cl py
15 1.646351 1 Cl pz 13 1.498675 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458605D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.407299 7 C s 254 3.137109 9 C s
279 3.086055 10 C s 196 -2.980291 7 C s
47 2.857931 2 C s 192 2.839351 7 C s
80 -2.814256 3 C s 246 2.804078 9 C s
184 -2.315270 7 C s 159 2.254255 6 C s
Vector 347 Occ=0.000000D+00 E= 3.525958D+01
MO Center= -1.1D+00, -5.5D-01, 8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.837266 2 C s 43 4.689989 2 C s
39 -4.183194 2 C s 61 -3.010453 2 C dxx
64 -2.987332 2 C dyy 66 -2.981438 2 C dzz
196 -2.691757 7 C s 225 2.699363 8 C s
60 -2.577521 2 C dzz 55 -2.555548 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569550D+01
MO Center= 1.6D+00, 7.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.070568 3 C s 221 -5.051668 8 C s
225 3.837640 8 C s 217 -3.385249 8 C s
163 3.257611 6 C s 47 -2.830879 2 C s
192 2.589307 7 C s 213 2.585719 8 C s
159 2.554925 6 C s 246 -2.327508 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584056D+01
MO Center= 1.9D+00, 6.8D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.403643 9 C s 196 6.299225 7 C s
254 -4.812017 9 C s 192 -4.736624 7 C s
188 -3.940972 7 C s 140 -3.725152 5 C py
168 -3.324843 6 C px 279 -3.333768 10 C s
76 2.813550 3 C s 184 2.769158 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593446D+01
MO Center= 1.2D+00, 3.4D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.476433 7 C s 225 -6.142397 8 C s
279 -5.774221 10 C s 221 4.307375 8 C s
76 -4.218940 3 C s 163 3.564577 6 C s
275 -3.433150 10 C s 138 -3.334629 5 C s
159 3.241678 6 C s 283 3.123825 10 C s
Vector 351 Occ=0.000000D+00 E= 3.614185D+01
MO Center= 6.9D-01, 7.2D-01, -9.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.171565 8 C s 221 -5.013604 8 C s
163 4.420136 6 C s 76 -4.294725 3 C s
250 4.210505 9 C s 254 -3.991250 9 C s
283 -3.919045 10 C s 72 -3.653419 3 C s
134 -3.366208 5 C s 80 3.256005 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625327D+01
MO Center= 6.6D-01, 2.3D-01, -1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.694829 5 C s 225 -4.341842 8 C s
76 -4.218961 3 C s 130 4.029867 5 C s
275 3.522864 10 C s 126 -3.162740 5 C s
151 -2.795254 5 C dyy 250 -2.185306 9 C s
271 -2.169111 10 C s 168 2.095224 6 C px
Vector 353 Occ=0.000000D+00 E= 3.651495D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.226837 6 C s 192 -5.512758 7 C s
134 -5.467830 5 C s 279 5.213696 10 C s
221 5.081419 8 C s 250 -5.068900 9 C s
76 3.976827 3 C s 196 3.440735 7 C s
225 -3.327048 8 C s 275 3.220791 10 C s
Vector 354 Occ=0.000000D+00 E= 6.751044D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.399214 4 O s 101 5.181210 4 O s
97 -4.359413 4 O s 80 3.116649 3 C s
96 2.717281 4 O s 124 -2.585868 4 O dzz
119 -2.563511 4 O dxx 122 -2.553919 4 O dyy
51 2.466796 2 C s 254 -2.396356 9 C s
Vector 355 Occ=0.000000D+00 E= 2.212350D+02
MO Center= -2.4D+00, -1.8D+00, -1.7D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766741 1 Cl s
1 -1.555302 1 Cl s 6 1.225694 1 Cl s
5 1.081823 1 Cl s 4 0.775806 1 Cl s
26 -0.624825 1 Cl dxx 29 -0.624858 1 Cl dyy
31 -0.624653 1 Cl dzz 51 -0.604377 2 C s
center of mass
--------------
x = -0.11201769 y = 0.00281303 z = -0.02407859
moments of inertia (a.u.)
------------------
1112.387224828348 -701.067394823707 322.662526631154
-701.067394823707 2333.773738751650 5.812246484016
322.662526631154 5.812246484016 3172.186692429631
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.869938 -0.133155 -0.133155 -1.603629
1 0 1 0 -2.877216 -1.594685 -1.594685 0.312154
1 0 0 1 0.984249 0.520230 0.520230 -0.056212
2 2 0 0 -77.160186 -612.663088 -612.663088 1148.165989
2 1 1 0 -12.846055 -178.438262 -178.438262 344.030469
2 1 0 1 1.992209 92.304386 92.304386 -182.616563
2 0 2 0 -70.065829 -288.866529 -288.866529 507.667230
2 0 1 1 1.621212 4.351574 4.351574 -7.081936
2 0 0 2 -52.499980 -66.779135 -66.779135 81.058290
Line search:
step= 1.00 grad=-4.2D-05 hess= 9.8D-06 energy= -844.005614 mode=downhill
new step= 2.14 predicted energy= -844.005627
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 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39231619 -1.79891309 -0.18028757
2 C 6.0000 -1.57815118 -0.73081757 1.07533801
3 C 6.0000 -0.99358846 0.53976884 0.44186717
4 O 8.0000 -1.73660834 1.51369436 0.38511934
5 C 6.0000 0.41635096 0.53816215 0.04185940
6 C 6.0000 1.10736770 1.76756717 -0.08804160
7 C 6.0000 2.45397086 1.89232702 -0.47667803
8 C 6.0000 3.08535239 0.64938191 -0.68880808
9 C 6.0000 2.47306062 -0.59748532 -0.48321375
10 C 6.0000 1.13375280 -0.66143908 -0.13381973
11 H 1.0000 -0.84093519 -1.36159838 1.55668718
12 H 1.0000 -2.36868696 -0.44849140 1.76111258
13 H 1.0000 0.53177691 2.65313295 0.16920301
14 H 1.0000 4.11358410 0.62834272 -1.05528918
15 H 1.0000 3.02648255 -1.51899761 -0.64495401
16 H 1.0000 0.64523757 -1.62374934 -0.04951941
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.6815474647
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.6366707544 0.4562968127 -0.2185912828
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12350E-06
Largest S eigenvalue : 4.69565E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 2.76D-06 4.70D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 3014.5
Time prior to 1st pass: 3014.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0055457836 -1.37D+03 2.36D-04 3.94D-04 3040.7
d= 0,ls=0.0,diis 2 -844.0056219025 -7.61D-05 1.65D-04 1.18D-05 3067.5
d= 0,ls=0.0,diis 3 -844.0056213116 5.91D-07 8.91D-05 2.33D-05 3092.3
d= 0,ls=0.0,diis 4 -844.0056245590 -3.25D-06 2.82D-05 2.60D-06 3119.4
d= 0,ls=0.0,diis 5 -844.0056249213 -3.62D-07 7.28D-06 4.27D-07 3145.2
Total DFT energy = -844.005624921292
One electron energy = -2219.967366798277
Coulomb energy = 927.952539814089
Exchange-Corr. energy = -82.672345401763
Nuclear repulsion energy = 530.681547464658
Numeric. integr. density = 79.999955064136
Total iterative time = 130.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014414D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898726D+01
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041075 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013750D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452961 3 C s
76 0.065744 3 C s 72 0.031265 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012622D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565197 2 C s 39 0.453217 2 C s
47 0.072390 2 C s 43 0.027471 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003800D+01
MO Center= 5.9D-01, 2.5D-01, -1.9D-04, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.493093 5 C s 126 0.394874 5 C s
270 0.275951 10 C s 271 0.221042 10 C s
134 0.047449 5 C s 130 0.031411 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003739D+01
MO Center= 9.6D-01, -3.7D-01, -9.2D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.492712 10 C s 271 0.394698 10 C s
125 -0.276190 5 C s 126 -0.221224 5 C s
279 0.043397 10 C s 196 -0.040289 7 C s
275 0.031810 10 C s 225 0.030940 8 C s
134 -0.028547 5 C s
Vector 7 Occ=2.000000D+00 E=-1.002992D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564582 9 C s 242 0.452405 9 C s
250 0.059221 9 C s 225 0.036199 8 C s
246 0.033879 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001718D+01
MO Center= 3.1D+00, 6.5D-01, -6.9D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565055 8 C s 213 0.452828 8 C s
221 0.066022 8 C s 225 -0.056125 8 C s
217 0.031658 8 C s 196 0.025260 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001365D+01
MO Center= 1.1D+00, 1.8D+00, -8.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565155 6 C s 155 0.452841 6 C s
163 0.056779 6 C s 159 0.034429 6 C s
167 -0.026994 6 C s 254 -0.026107 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963109D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565173 7 C s 184 0.453266 7 C s
196 -0.058875 7 C s 192 0.045004 7 C s
188 0.037600 7 C s 254 0.033514 9 C s
225 0.028197 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355230D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500766 1 Cl s
2 -0.327285 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119574D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.829091 1 Cl pz 8 0.725774 1 Cl py
7 0.554386 1 Cl px 12 0.224194 1 Cl pz
11 0.196258 1 Cl py 10 0.149914 1 Cl px
15 0.035624 1 Cl pz 14 0.031171 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.110070D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.906751 1 Cl pz 8 -0.745983 1 Cl py
7 -0.379483 1 Cl px 12 0.245112 1 Cl pz
11 -0.201656 1 Cl py 10 -0.102584 1 Cl px
15 0.038294 1 Cl pz 14 -0.031490 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109926D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.034950 1 Cl px 8 -0.662607 1 Cl py
10 0.279768 1 Cl px 11 -0.179115 1 Cl py
9 -0.111996 1 Cl pz 13 0.043682 1 Cl px
12 -0.030275 1 Cl pz 14 -0.027972 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.132758D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473389 4 O s 105 0.326620 4 O s
72 0.217863 3 C s 97 -0.162408 4 O s
96 -0.105413 4 O s 76 0.099668 3 C s
68 -0.097058 3 C s 103 -0.089625 4 O py
74 0.074434 3 C py 43 0.068498 2 C s
Vector 16 Occ=2.000000D+00 E=-7.461183D-01
MO Center= -2.1D+00, -1.4D+00, 2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584015 1 Cl s 4 -0.326892 1 Cl s
43 0.251304 2 C s 6 0.221763 1 Cl s
3 -0.181414 1 Cl s 2 0.088829 1 Cl s
39 -0.088139 2 C s 101 -0.085190 4 O s
22 0.077464 1 Cl s 105 -0.071204 4 O s
Vector 17 Occ=2.000000D+00 E=-6.999282D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255699 10 C s 130 0.251579 5 C s
246 0.210067 9 C s 159 0.175363 6 C s
217 0.166331 8 C s 5 -0.115651 1 Cl s
188 0.111966 7 C s 134 0.098285 5 C s
126 -0.094766 5 C s 271 -0.094214 10 C s
Vector 18 Occ=2.000000D+00 E=-6.194808D-01
MO Center= 2.5D-01, -1.1D-01, 9.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.261867 1 Cl s 246 0.205604 9 C s
43 -0.204289 2 C s 72 -0.201318 3 C s
217 0.197291 8 C s 130 -0.182587 5 C s
4 -0.146625 1 Cl s 101 0.138002 4 O s
6 0.124058 1 Cl s 105 0.118875 4 O s
Vector 19 Occ=2.000000D+00 E=-5.868375D-01
MO Center= 3.7D-01, 1.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.253433 6 C s 43 -0.237522 2 C s
5 0.225678 1 Cl s 246 -0.205685 9 C s
130 0.173058 5 C s 4 -0.125558 1 Cl s
6 0.108521 1 Cl s 275 -0.104988 10 C s
163 0.102836 6 C s 51 0.101535 2 C s
Vector 20 Occ=2.000000D+00 E=-5.712534D-01
MO Center= 1.0D+00, 2.2D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -0.251053 10 C s 188 0.229960 7 C s
217 0.210883 8 C s 43 0.208373 2 C s
5 -0.166042 1 Cl s 159 0.153781 6 C s
279 -0.109185 10 C s 130 -0.095795 5 C s
271 0.093089 10 C s 4 0.092328 1 Cl s
Vector 21 Occ=2.000000D+00 E=-4.817965D-01
MO Center= 6.4D-01, 3.4D-01, 5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.244333 3 C s 217 0.210282 8 C s
159 -0.174969 6 C s 275 -0.149090 10 C s
43 -0.131768 2 C s 131 -0.125864 5 C px
101 -0.115363 4 O s 105 -0.108645 4 O s
73 0.096327 3 C px 130 0.094753 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401697D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234652 9 C s 188 -0.194407 7 C s
159 0.165492 6 C s 275 -0.162221 10 C s
132 0.138419 5 C py 219 -0.119406 8 C py
340 0.116574 15 H s 250 0.107679 9 C s
217 -0.103316 8 C s 128 0.097401 5 C py
Vector 23 Occ=2.000000D+00 E=-4.019249D-01
MO Center= -2.5D-02, 2.2D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.217672 3 C s 51 -0.173221 2 C s
130 -0.172687 5 C s 188 0.149121 7 C s
105 -0.144077 4 O s 101 -0.139934 4 O s
45 0.137371 2 C py 76 0.119403 3 C s
217 -0.113283 8 C s 103 -0.103360 4 O py
Vector 24 Occ=2.000000D+00 E=-3.802648D-01
MO Center= -1.0D-01, -2.9D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -0.139833 10 C py 196 0.135649 7 C s
45 -0.133617 2 C py 300 0.127469 11 H s
350 0.126412 16 H s 51 0.125729 2 C s
167 -0.123769 6 C s 44 0.122727 2 C px
254 -0.106690 9 C s 131 -0.104899 5 C px
Vector 25 Occ=2.000000D+00 E=-3.392088D-01
MO Center= 6.7D-02, -3.2D-01, 3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181121 2 C px 310 -0.144638 12 H s
40 0.127473 2 C px 48 0.121472 2 C px
350 -0.115683 16 H s 309 -0.113610 12 H s
330 -0.112435 14 H s 16 0.109047 1 Cl px
218 -0.105078 8 C px 277 0.101948 10 C py
Vector 26 Occ=2.000000D+00 E=-3.304443D-01
MO Center= -6.9D-01, -5.6D-03, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.180265 1 Cl py 46 -0.171100 2 C pz
51 -0.149881 2 C s 102 -0.149886 4 O px
74 -0.133923 3 C py 196 -0.130220 7 C s
50 -0.128484 2 C pz 105 0.119504 4 O s
8 -0.117105 1 Cl py 106 -0.116428 4 O px
Vector 27 Occ=2.000000D+00 E=-3.235121D-01
MO Center= -1.3D+00, -2.2D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.211813 1 Cl pz 17 0.168378 1 Cl py
75 -0.143286 3 C pz 6 -0.142165 1 Cl s
9 -0.136900 1 Cl pz 45 -0.128672 2 C py
102 0.116144 4 O px 16 0.113498 1 Cl px
8 -0.109641 1 Cl py 44 -0.110079 2 C px
Vector 28 Occ=2.000000D+00 E=-3.010612D-01
MO Center= -6.2D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192337 4 O py 105 0.179961 4 O s
73 0.169129 3 C px 188 0.143102 7 C s
99 0.136430 4 O py 107 0.130969 4 O py
101 0.121600 4 O s 69 0.117451 3 C px
131 -0.112568 5 C px 102 -0.098372 4 O px
Vector 29 Occ=2.000000D+00 E=-2.784237D-01
MO Center= 9.6D-01, 2.7D-01, -9.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.176186 9 C px 276 -0.169102 10 C px
103 -0.141492 4 O py 225 -0.138056 8 C s
243 0.125227 9 C px 160 0.122796 6 C px
272 -0.119126 10 C px 132 -0.115353 5 C py
340 0.111998 15 H s 189 -0.101779 7 C px
Vector 30 Occ=2.000000D+00 E=-2.731051D-01
MO Center= 1.6D+00, 5.6D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.200460 9 C py 161 0.190726 6 C py
219 -0.150373 8 C py 244 0.139497 9 C py
157 0.132766 6 C py 340 -0.121017 15 H s
252 0.117701 9 C py 132 -0.116578 5 C py
215 -0.106774 8 C py 320 0.105766 13 H s
Vector 31 Occ=2.000000D+00 E=-2.540785D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.258050 2 C s 104 -0.232339 4 O pz
18 -0.201401 1 Cl pz 108 -0.197673 4 O pz
75 -0.164745 3 C pz 100 -0.158694 4 O pz
9 0.128209 1 Cl pz 21 -0.116702 1 Cl pz
79 -0.112130 3 C pz 71 -0.111153 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.341173D-01
MO Center= 1.5D+00, 7.5D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180664 10 C py 350 -0.145122 16 H s
132 -0.143810 5 C py 218 0.143642 8 C px
161 0.137536 6 C py 273 0.126885 10 C py
330 0.126019 14 H s 349 -0.124519 16 H s
281 0.120252 10 C py 351 -0.107159 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094830D-01
MO Center= 3.5D-01, -1.6D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.211712 1 Cl px 17 -0.162633 1 Cl py
278 -0.155620 10 C pz 19 0.145087 1 Cl px
249 -0.138634 9 C pz 7 -0.132538 1 Cl px
196 0.131998 7 C s 104 0.123157 4 O pz
225 -0.118852 8 C s 282 -0.118812 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.068279D-01
MO Center= -2.1D+00, -1.3D+00, -5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.373464 3 C s 18 0.367915 1 Cl pz
17 -0.333875 1 Cl py 51 -0.295140 2 C s
254 -0.296100 9 C s 21 0.254849 1 Cl pz
82 -0.233436 3 C py 284 0.230800 10 C px
9 -0.229153 1 Cl pz 20 -0.226265 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.985634D-01
MO Center= -1.4D+00, -1.1D+00, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.401371 1 Cl px 284 0.386365 10 C px
80 0.333306 3 C s 255 0.309875 9 C px
19 0.284559 1 Cl px 254 -0.275796 9 C s
168 -0.268339 6 C px 167 -0.264884 6 C s
196 0.258694 7 C s 225 -0.259103 8 C s
Vector 36 Occ=2.000000D+00 E=-1.794348D-01
MO Center= 2.0D+00, 1.1D+00, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.178577 6 C px 189 -0.165047 7 C px
218 0.157642 8 C px 320 -0.131317 13 H s
156 0.124776 6 C px 225 -0.125377 8 C s
185 -0.121577 7 C px 330 0.119660 14 H s
219 -0.115334 8 C py 214 0.109396 8 C px
Vector 37 Occ=2.000000D+00 E=-1.327856D-01
MO Center= -1.4D+00, 9.4D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.268922 4 O px 106 0.259870 4 O px
103 0.205304 4 O py 107 0.195756 4 O py
98 0.186702 4 O px 104 -0.152110 4 O pz
196 0.150878 7 C s 99 0.144148 4 O py
108 -0.144800 4 O pz 51 0.143418 2 C s
Vector 38 Occ=2.000000D+00 E=-1.053228D-01
MO Center= 1.4D+00, 5.3D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209806 5 C pz 249 -0.188651 9 C pz
137 0.178856 5 C pz 220 -0.175691 8 C pz
253 -0.171635 9 C pz 162 0.144998 6 C pz
224 -0.142133 8 C pz 104 -0.137999 4 O pz
129 0.137684 5 C pz 108 -0.130432 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.791388D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.212950 3 C s 278 0.205724 10 C pz
191 -0.200610 7 C pz 282 0.192055 10 C pz
284 0.178222 10 C px 162 -0.175159 6 C pz
254 -0.160373 9 C s 195 -0.157024 7 C pz
166 -0.153191 6 C pz 255 0.146846 9 C px
Vector 40 Occ=2.000000D+00 E=-7.831805D-03
MO Center= 2.5D+00, 2.0D+00, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.637048 9 C s 80 -0.278550 3 C s
192 0.276237 7 C s 190 0.266051 7 C py
194 0.245925 7 C py 283 0.243050 10 C s
225 -0.237549 8 C s 188 0.231682 7 C s
196 -0.229431 7 C s 139 -0.224438 5 C px
Vector 41 Occ=0.000000D+00 E= 5.486955D-02
MO Center= -7.9D-01, 4.5D-02, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.128419 7 C s 22 -0.947320 1 Cl s
139 -0.742987 5 C px 53 -0.498444 2 C py
225 -0.489910 8 C s 352 0.405588 16 H s
138 -0.401506 5 C s 285 0.385894 10 C py
54 -0.352498 2 C pz 284 0.339302 10 C px
Vector 42 Occ=0.000000D+00 E= 8.566681D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.395084 2 C s 225 3.792092 8 C s
196 -2.608870 7 C s 312 -2.497080 12 H s
139 2.321303 5 C px 284 -2.224335 10 C px
302 -2.097019 11 H s 342 -2.026186 15 H s
254 1.968983 9 C s 256 -1.740626 9 C py
Vector 43 Occ=0.000000D+00 E= 9.783020D-02
MO Center= 1.8D+00, -2.0D+00, -1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.960993 5 C px 225 4.725948 8 C s
342 -4.749066 15 H s 80 3.710836 3 C s
255 3.525045 9 C px 138 2.960138 5 C s
167 -2.941694 6 C s 256 -2.752258 9 C py
254 -2.719956 9 C s 312 2.595022 12 H s
Vector 44 Occ=0.000000D+00 E= 1.066366D-01
MO Center= -1.3D+00, -1.4D+00, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.100595 7 C s 22 -3.357575 1 Cl s
51 3.310026 2 C s 352 2.998678 16 H s
284 2.886753 10 C px 254 -2.235243 9 C s
312 2.047663 12 H s 54 -1.816777 2 C pz
285 1.760072 10 C py 140 -1.654998 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158566D-01
MO Center= 1.1D+00, -9.2D-01, 6.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.241977 7 C s 312 -3.964603 12 H s
332 -3.911542 14 H s 352 3.497209 16 H s
302 3.320818 11 H s 285 2.996947 10 C py
226 2.961360 8 C px 52 -2.288835 2 C px
254 -2.278281 9 C s 284 1.776074 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296167D-01
MO Center= 2.5D+00, -7.8D-01, -4.0D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.132503 8 C s 80 7.970934 3 C s
226 -7.682711 8 C px 332 7.366077 14 H s
138 7.033068 5 C s 51 -6.952646 2 C s
342 -5.836320 15 H s 196 -4.975431 7 C s
254 -4.969244 9 C s 302 4.476105 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325948D-01
MO Center= -1.8D-02, 2.6D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.228142 9 C s 80 -12.555567 3 C s
139 -10.462352 5 C px 322 7.582125 13 H s
284 -7.287766 10 C px 196 -7.205450 7 C s
168 6.024968 6 C px 169 -5.684408 6 C py
81 -5.381440 3 C px 140 5.395966 5 C py
Vector 48 Occ=0.000000D+00 E= 1.418542D-01
MO Center= 1.4D+00, 4.0D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.433111 9 C s 80 -3.328877 3 C s
322 3.238685 13 H s 168 3.175385 6 C px
352 -2.990149 16 H s 196 -2.909277 7 C s
225 -2.760844 8 C s 140 2.501582 5 C py
342 2.274148 15 H s 139 -2.163175 5 C px
Vector 49 Occ=0.000000D+00 E= 1.447305D-01
MO Center= 8.6D-01, -8.2D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.641091 16 H s 225 6.628431 8 C s
256 -5.236130 9 C py 302 -5.154839 11 H s
342 -4.962364 15 H s 285 4.844579 10 C py
283 -4.609866 10 C s 168 -3.449424 6 C px
332 3.197112 14 H s 226 -3.160951 8 C px
Vector 50 Occ=0.000000D+00 E= 1.606488D-01
MO Center= -9.3D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.140222 8 C s 283 -6.831529 10 C s
256 -5.339677 9 C py 352 5.242824 16 H s
342 -4.218030 15 H s 254 -3.849230 9 C s
285 2.801056 10 C py 167 -2.644785 6 C s
22 2.629425 1 Cl s 51 -2.371345 2 C s
Vector 51 Occ=0.000000D+00 E= 1.641445D-01
MO Center= -9.6D-01, -3.3D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.115610 2 C s 80 -9.664595 3 C s
82 6.340089 3 C py 138 -5.823868 5 C s
196 5.501519 7 C s 256 -5.113632 9 C py
285 4.997619 10 C py 283 -4.874255 10 C s
53 4.073645 2 C py 322 -3.960004 13 H s
Vector 52 Occ=0.000000D+00 E= 1.679604D-01
MO Center= -1.2D-01, -7.8D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.179983 8 C s 283 -9.043615 10 C s
139 8.821450 5 C px 51 8.733922 2 C s
254 -7.379314 9 C s 196 -5.951791 7 C s
138 5.325481 5 C s 256 -5.149054 9 C py
54 -5.017864 2 C pz 22 -4.463226 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.774264D-01
MO Center= -1.7D+00, -2.3D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.013318 7 C s 284 7.159715 10 C px
51 -6.890121 2 C s 225 -6.772477 8 C s
168 -5.023212 6 C px 82 -4.662238 3 C py
138 -4.621931 5 C s 139 -4.553762 5 C px
283 4.185693 10 C s 197 -3.595737 7 C px
Vector 54 Occ=0.000000D+00 E= 1.850865D-01
MO Center= 1.1D-02, 2.0D-01, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.788811 7 C s 254 -15.766186 9 C s
284 10.874539 10 C px 225 -10.753735 8 C s
80 10.675783 3 C s 140 -10.428965 5 C py
168 -9.873757 6 C px 255 7.609182 9 C px
283 7.398862 10 C s 197 -5.787878 7 C px
Vector 55 Occ=0.000000D+00 E= 1.895500D-01
MO Center= 2.3D-02, -2.0D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.344738 9 C s 80 -4.943784 3 C s
284 -3.587850 10 C px 312 -3.236975 12 H s
139 -3.091849 5 C px 196 -2.278140 7 C s
283 2.231929 10 C s 81 -1.955399 3 C px
22 1.942149 1 Cl s 54 1.805533 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.965868D-01
MO Center= 4.4D-02, -5.5D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.475338 5 C px 80 18.127296 3 C s
254 -15.001006 9 C s 196 -14.241490 7 C s
138 13.974724 5 C s 225 13.265956 8 C s
51 12.057781 2 C s 167 -9.877085 6 C s
285 -7.234801 10 C py 283 -6.986074 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043039D-01
MO Center= 1.6D+00, 1.5D-01, 4.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.990719 7 C s 225 -13.968567 8 C s
284 11.732221 10 C px 283 9.221820 10 C s
140 -8.057961 5 C py 254 -7.979497 9 C s
255 8.005833 9 C px 80 7.839194 3 C s
168 -5.556077 6 C px 197 -5.196826 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089508D-01
MO Center= 1.6D+00, -1.2D+00, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.481594 2 C s 139 10.789243 5 C px
167 -8.912290 6 C s 255 8.279688 9 C px
225 6.060027 8 C s 342 -5.874077 15 H s
285 -5.343872 10 C py 81 5.258580 3 C px
227 5.253066 8 C py 140 -4.809281 5 C py
Vector 59 Occ=0.000000D+00 E= 2.129992D-01
MO Center= 5.3D-01, 5.5D-01, 8.1D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.716177 2 C s 139 15.095955 5 C px
167 -12.007497 6 C s 254 -10.176886 9 C s
81 9.649306 3 C px 255 7.097740 9 C px
83 -7.034440 3 C pz 284 6.856165 10 C px
82 5.508666 3 C py 80 5.432170 3 C s
Vector 60 Occ=0.000000D+00 E= 2.172166D-01
MO Center= 4.3D-01, -3.0D-01, 1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.113055 8 C s 51 24.025091 2 C s
138 -16.308776 5 C s 80 -10.828990 3 C s
196 10.789650 7 C s 81 9.738289 3 C px
256 7.864317 9 C py 283 7.745306 10 C s
226 7.025915 8 C px 22 -6.675408 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.184496D-01
MO Center= -1.0D+00, -5.8D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -17.898784 9 C s 196 16.618902 7 C s
283 -7.371174 10 C s 284 7.329909 10 C px
140 -7.019589 5 C py 352 6.801212 16 H s
256 -6.559215 9 C py 80 5.833457 3 C s
312 5.327500 12 H s 52 5.127161 2 C px
Vector 62 Occ=0.000000D+00 E= 2.254549D-01
MO Center= -3.5D-01, 1.4D-03, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.818593 10 C s 225 -9.542087 8 C s
256 8.970544 9 C py 284 8.619984 10 C px
227 8.138363 8 C py 255 6.793759 9 C px
312 6.821637 12 H s 285 -5.448008 10 C py
51 -5.145933 2 C s 169 -5.053073 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301366D-01
MO Center= 1.0D+00, -1.4D+00, 6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.350542 8 C s 256 -13.042857 9 C py
283 -10.981885 10 C s 285 10.243803 10 C py
80 -9.686459 3 C s 284 -7.595663 10 C px
342 -6.935728 15 H s 302 6.667904 11 H s
51 -6.439008 2 C s 227 -6.312865 8 C py
Vector 64 Occ=0.000000D+00 E= 2.368033D-01
MO Center= 1.4D-02, -4.9D-01, -1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.617984 5 C px 80 13.414196 3 C s
254 -11.901703 9 C s 81 10.575599 3 C px
22 9.588460 1 Cl s 196 -9.503857 7 C s
285 -9.431400 10 C py 167 -8.268738 6 C s
53 8.157658 2 C py 255 8.149943 9 C px
Vector 65 Occ=0.000000D+00 E= 2.440704D-01
MO Center= 1.5D+00, 5.1D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.015952 9 C s 80 -16.945893 3 C s
196 -14.854718 7 C s 284 -14.754559 10 C px
225 10.646635 8 C s 139 -7.319929 5 C px
226 -7.092824 8 C px 352 -6.472888 16 H s
332 6.280943 14 H s 168 5.871928 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465064D-01
MO Center= 1.3D+00, -3.0D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.424042 3 C s 51 19.208548 2 C s
138 -14.473939 5 C s 254 11.307520 9 C s
226 10.127131 8 C px 225 -9.652980 8 C s
196 8.790414 7 C s 255 -7.325385 9 C px
332 -6.683839 14 H s 302 -6.583071 11 H s
Vector 67 Occ=0.000000D+00 E= 2.526757D-01
MO Center= 4.9D-01, 1.8D+00, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.877968 9 C s 51 -19.670933 2 C s
139 -18.660071 5 C px 80 -16.646155 3 C s
225 -16.048854 8 C s 167 14.267405 6 C s
168 13.278697 6 C px 196 -12.762714 7 C s
140 11.291383 5 C py 283 10.864947 10 C s
Vector 68 Occ=0.000000D+00 E= 2.582699D-01
MO Center= 1.8D+00, 1.0D+00, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.851769 2 C s 168 21.101736 6 C px
225 -19.671287 8 C s 81 17.359831 3 C px
197 15.744427 7 C px 82 14.697157 3 C py
196 -12.649775 7 C s 169 12.353064 6 C py
198 -9.577317 7 C py 139 9.339013 5 C px
Vector 69 Occ=0.000000D+00 E= 2.618950D-01
MO Center= 1.5D+00, 5.3D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.043774 7 C s 254 -6.049824 9 C s
168 -5.180101 6 C px 284 4.819248 10 C px
167 -4.523342 6 C s 51 4.094961 2 C s
228 -3.870104 8 C pz 199 3.562442 7 C pz
83 -3.160051 3 C pz 140 -3.071669 5 C py
Vector 70 Occ=0.000000D+00 E= 2.658818D-01
MO Center= 9.3D-01, 3.8D-01, 5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.301632 9 C s 80 -6.098833 3 C s
285 5.963007 10 C py 225 -5.829522 8 C s
352 5.726734 16 H s 139 -4.266656 5 C px
196 -3.531291 7 C s 342 -3.467196 15 H s
168 3.262008 6 C px 52 -2.983778 2 C px
Vector 71 Occ=0.000000D+00 E= 2.695182D-01
MO Center= 9.4D-01, 1.0D+00, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -7.966383 9 C s 139 7.819219 5 C px
169 7.716553 6 C py 322 -6.736509 13 H s
22 6.142275 1 Cl s 82 5.270521 3 C py
140 -5.079899 5 C py 80 4.000705 3 C s
227 -3.993492 8 C py 197 3.909803 7 C px
Vector 72 Occ=0.000000D+00 E= 2.752008D-01
MO Center= 8.4D-01, 3.2D-01, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.987507 3 C s 51 -8.124154 2 C s
284 7.456136 10 C px 254 -5.821105 9 C s
196 5.523408 7 C s 82 -5.192221 3 C py
140 -4.411790 5 C py 141 -4.103809 5 C pz
83 3.985840 3 C pz 168 -3.970481 6 C px
Vector 73 Occ=0.000000D+00 E= 2.791111D-01
MO Center= 1.9D+00, 4.3D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.944426 8 C s 51 -18.801286 2 C s
197 -10.546431 7 C px 81 -9.794354 3 C px
168 -9.748904 6 C px 82 -8.234600 3 C py
352 -7.851664 16 H s 255 -7.071641 9 C px
198 5.514519 7 C py 342 5.397736 15 H s
Vector 74 Occ=0.000000D+00 E= 2.858827D-01
MO Center= 1.4D+00, -4.7D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -13.171235 9 C s 80 12.902158 3 C s
227 -12.701551 8 C py 168 9.430006 6 C px
352 -8.774447 16 H s 51 -8.307857 2 C s
285 -8.129464 10 C py 255 -8.010491 9 C px
167 7.748795 6 C s 138 7.703716 5 C s
Vector 75 Occ=0.000000D+00 E= 2.925923D-01
MO Center= 6.9D-01, 3.6D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.856389 7 C s 225 14.593782 8 C s
227 -14.351017 8 C py 283 -13.052101 10 C s
80 -12.922405 3 C s 284 -12.824139 10 C px
255 -12.420529 9 C px 51 12.102095 2 C s
256 -9.187602 9 C py 257 7.109619 9 C pz
Vector 76 Occ=0.000000D+00 E= 2.990622D-01
MO Center= 6.0D-01, 7.6D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.004445 2 C s 225 -16.368652 8 C s
283 8.179845 10 C s 22 -7.983689 1 Cl s
254 7.144013 9 C s 256 5.882103 9 C py
83 -5.500350 3 C pz 140 5.031776 5 C py
139 4.757787 5 C px 138 -4.679366 5 C s
Vector 77 Occ=0.000000D+00 E= 3.092359D-01
MO Center= 4.5D-01, 2.2D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.227280 9 C s 51 -26.838754 2 C s
225 -20.875569 8 C s 283 20.770738 10 C s
139 -18.698048 5 C px 81 -16.577235 3 C px
227 15.332620 8 C py 285 12.570800 10 C py
80 -11.599660 3 C s 167 10.586771 6 C s
Vector 78 Occ=0.000000D+00 E= 3.152933D-01
MO Center= 2.1D-01, 4.9D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.348046 3 C s 196 -25.625307 7 C s
225 -25.027737 8 C s 138 15.498695 5 C s
22 -13.776933 1 Cl s 283 13.366236 10 C s
140 12.618917 5 C py 256 12.655755 9 C py
82 -10.837430 3 C py 168 10.525374 6 C px
Vector 79 Occ=0.000000D+00 E= 3.237259D-01
MO Center= 1.6D-01, -2.6D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.371160 2 C s 80 -35.191026 3 C s
254 35.310938 9 C s 225 -30.608675 8 C s
138 -23.856470 5 C s 140 16.135106 5 C py
283 12.629004 10 C s 168 12.390198 6 C px
226 10.681928 8 C px 139 -10.093826 5 C px
Vector 80 Occ=0.000000D+00 E= 3.274596D-01
MO Center= 1.1D+00, 9.8D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 59.946533 8 C s 51 49.401549 2 C s
196 -45.911945 7 C s 283 -33.082120 10 C s
167 -29.665490 6 C s 82 19.231479 3 C py
81 18.045861 3 C px 139 13.768152 5 C px
80 -12.502105 3 C s 198 11.713299 7 C py
Vector 81 Occ=0.000000D+00 E= 3.345249D-01
MO Center= 1.4D+00, 7.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -51.041803 9 C s 196 46.596529 7 C s
227 -38.209445 8 C py 283 -36.653020 10 C s
225 27.682161 8 C s 255 -22.730696 9 C px
256 -22.731347 9 C py 197 12.697818 7 C px
198 -9.595296 7 C py 139 8.279481 5 C px
Vector 82 Occ=0.000000D+00 E= 3.395959D-01
MO Center= 6.7D-01, 1.8D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.774218 3 C s 167 -27.734497 6 C s
139 26.588056 5 C px 227 25.603555 8 C py
255 25.644165 9 C px 254 -16.992699 9 C s
196 -16.786502 7 C s 284 16.661462 10 C px
138 16.204766 5 C s 197 -13.943302 7 C px
Vector 83 Occ=0.000000D+00 E= 3.448110D-01
MO Center= 8.6D-01, 2.5D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.330434 9 C s 139 -33.622234 5 C px
225 -32.064731 8 C s 283 27.410292 10 C s
138 -23.698148 5 C s 80 -22.187851 3 C s
256 16.210098 9 C py 227 15.962631 8 C py
51 -12.303144 2 C s 197 -11.626335 7 C px
Vector 84 Occ=0.000000D+00 E= 3.530856D-01
MO Center= 1.3D+00, 2.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.706788 8 C py 255 -42.321490 9 C px
167 41.023633 6 C s 80 -36.188218 3 C s
284 -35.551750 10 C px 283 -34.719546 10 C s
139 -28.697692 5 C px 197 27.642536 7 C px
225 23.385895 8 C s 140 21.859593 5 C py
Vector 85 Occ=0.000000D+00 E= 3.614985D-01
MO Center= 1.1D+00, 9.4D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 74.637062 7 C s 225 -47.319291 8 C s
284 46.955456 10 C px 168 -43.400832 6 C px
283 38.427473 10 C s 138 -36.324455 5 C s
197 -34.048311 7 C px 167 -33.225250 6 C s
140 -31.796390 5 C py 255 31.323208 9 C px
Vector 86 Occ=0.000000D+00 E= 3.693961D-01
MO Center= 7.6D-01, 3.4D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.238662 6 C s 227 -30.130375 8 C py
168 23.778080 6 C px 255 -23.036965 9 C px
284 -23.142797 10 C px 197 22.354496 7 C px
283 -17.584717 10 C s 256 -17.494090 9 C py
139 -15.822739 5 C px 80 -14.944206 3 C s
Vector 87 Occ=0.000000D+00 E= 3.823602D-01
MO Center= 8.1D-01, 1.2D+00, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 59.138827 6 C px 197 46.464290 7 C px
227 -43.436607 8 C py 80 38.437132 3 C s
254 -36.496786 9 C s 169 35.977547 6 C py
196 -35.645358 7 C s 225 -30.730068 8 C s
51 29.101537 2 C s 138 28.712410 5 C s
Vector 88 Occ=0.000000D+00 E= 3.967477D-01
MO Center= -5.0D-01, -2.5D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 71.934726 2 C s 168 29.850625 6 C px
227 -27.488252 8 C py 225 -23.549533 8 C s
197 23.244363 7 C px 255 -20.142027 9 C px
22 -17.512242 1 Cl s 81 17.233281 3 C px
169 16.509874 6 C py 80 -16.047495 3 C s
Vector 89 Occ=0.000000D+00 E= 4.036229D-01
MO Center= 6.5D-01, -2.5D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.597381 7 C s 168 -27.551426 6 C px
138 -25.921193 5 C s 284 21.706317 10 C px
197 -19.676790 7 C px 140 -17.442757 5 C py
51 14.011838 2 C s 169 -13.934968 6 C py
167 -13.666015 6 C s 225 -12.674103 8 C s
Vector 90 Occ=0.000000D+00 E= 4.132685D-01
MO Center= -7.4D-02, 4.4D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -15.947262 7 C s 80 15.387312 3 C s
138 12.043700 5 C s 51 -11.209718 2 C s
168 10.958673 6 C px 139 8.439782 5 C px
256 -7.903740 9 C py 81 6.817408 3 C px
342 -6.801924 15 H s 255 6.579407 9 C px
Vector 91 Occ=0.000000D+00 E= 4.158173D-01
MO Center= 1.3D-02, 1.2D+00, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.436532 2 C s 168 21.378828 6 C px
196 -19.703021 7 C s 80 -16.250262 3 C s
82 16.230856 3 C py 254 15.259132 9 C s
284 -14.171229 10 C px 256 -13.336098 9 C py
283 -11.649452 10 C s 81 8.318495 3 C px
Vector 92 Occ=0.000000D+00 E= 4.186554D-01
MO Center= 2.2D+00, 4.5D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.005946 3 C s 254 -21.555723 9 C s
138 18.064059 5 C s 139 15.652519 5 C px
226 -15.328941 8 C px 196 -13.707793 7 C s
169 13.060294 6 C py 255 10.059123 9 C px
332 9.466211 14 H s 197 8.422540 7 C px
Vector 93 Occ=0.000000D+00 E= 4.338476D-01
MO Center= -4.6D-01, 9.4D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.525513 7 C s 254 -23.915976 9 C s
168 -19.245001 6 C px 225 18.086753 8 C s
140 -16.248824 5 C py 139 15.322210 5 C px
256 -10.558671 9 C py 167 -10.220413 6 C s
283 -9.605512 10 C s 51 8.469878 2 C s
Vector 94 Occ=0.000000D+00 E= 4.421403D-01
MO Center= 1.6D-01, 4.7D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.230661 8 C s 254 -15.382952 9 C s
283 -14.438575 10 C s 82 13.080520 3 C py
51 12.318997 2 C s 256 -11.697434 9 C py
139 11.360254 5 C px 140 -8.192512 5 C py
227 -6.954138 8 C py 167 -6.875024 6 C s
Vector 95 Occ=0.000000D+00 E= 4.538349D-01
MO Center= -8.3D-01, 6.2D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.236495 2 C s 139 13.852378 5 C px
167 -13.585390 6 C s 284 13.421006 10 C px
285 -13.028588 10 C py 80 12.420168 3 C s
81 11.911281 3 C px 256 11.031241 9 C py
254 -10.390387 9 C s 83 -8.641761 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.677467D-01
MO Center= -2.2D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.534512 6 C px 225 -23.338723 8 C s
51 18.956941 2 C s 254 17.294275 9 C s
196 -16.828173 7 C s 140 14.659376 5 C py
167 12.949263 6 C s 80 -11.234074 3 C s
197 10.915645 7 C px 226 10.843950 8 C px
Vector 97 Occ=0.000000D+00 E= 4.851556D-01
MO Center= -2.7D-01, 6.4D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.163465 8 C s 80 -25.963372 3 C s
168 -23.488220 6 C px 196 20.327180 7 C s
167 -14.528609 6 C s 283 -13.206820 10 C s
140 -13.042739 5 C py 138 -12.827238 5 C s
226 -12.547140 8 C px 256 -11.187107 9 C py
Vector 98 Occ=0.000000D+00 E= 4.940542D-01
MO Center= -1.2D+00, -5.1D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.312934 6 C s 51 -12.472299 2 C s
168 11.930877 6 C px 255 -10.147314 9 C px
227 -9.757478 8 C py 139 -7.908107 5 C px
285 7.773659 10 C py 197 7.714825 7 C px
284 -6.442217 10 C px 47 5.988070 2 C s
Vector 99 Occ=0.000000D+00 E= 4.971325D-01
MO Center= 1.5D+00, 2.2D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.788185 2 C s 284 11.764465 10 C px
167 -9.499280 6 C s 225 -9.369489 8 C s
81 7.966713 3 C px 196 7.127938 7 C s
138 -6.488980 5 C s 169 6.023459 6 C py
254 -5.896806 9 C s 250 -5.684009 9 C s
Vector 100 Occ=0.000000D+00 E= 5.095965D-01
MO Center= -7.6D-01, -4.4D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.328693 2 C s 80 10.749354 3 C s
285 -9.678526 10 C py 254 -9.444682 9 C s
81 9.191626 3 C px 284 7.533891 10 C px
352 -7.072249 16 H s 167 -6.433624 6 C s
225 -5.798797 8 C s 256 5.609623 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180949D-01
MO Center= -1.5D+00, -7.6D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.482336 3 C s 196 -10.865326 7 C s
139 10.485226 5 C px 167 -10.204605 6 C s
227 9.177578 8 C py 255 9.195482 9 C px
81 7.811444 3 C px 76 6.801933 3 C s
82 6.205472 3 C py 52 -5.747688 2 C px
Vector 102 Occ=0.000000D+00 E= 5.278431D-01
MO Center= 1.6D-01, -4.6D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -13.945900 9 C s 196 13.548478 7 C s
168 -11.925399 6 C px 284 11.291733 10 C px
139 11.068534 5 C px 140 -11.064778 5 C py
255 10.567649 9 C px 167 -10.315047 6 C s
80 9.196444 3 C s 227 6.882880 8 C py
Vector 103 Occ=0.000000D+00 E= 5.422128D-01
MO Center= -5.9D-01, -3.1D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.388399 2 C s 196 12.196123 7 C s
167 -9.462339 6 C s 138 -8.105182 5 C s
284 7.851282 10 C px 82 7.604477 3 C py
140 -6.796935 5 C py 225 -6.701811 8 C s
81 6.540563 3 C px 254 -6.057381 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562757D-01
MO Center= 6.1D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.822403 3 C s 254 -22.291284 9 C s
138 21.355417 5 C s 139 18.032745 5 C px
225 16.057925 8 C s 283 -12.762233 10 C s
196 -11.178882 7 C s 169 10.651681 6 C py
227 -8.783591 8 C py 256 -8.657409 9 C py
Vector 105 Occ=0.000000D+00 E= 5.604386D-01
MO Center= -1.2D+00, -7.9D-01, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.397748 7 C s 51 -13.060216 2 C s
168 -11.649421 6 C px 139 -11.485346 5 C px
197 -8.869473 7 C px 283 8.213062 10 C s
227 7.658329 8 C py 169 -7.548735 6 C py
81 -7.174556 3 C px 284 6.632544 10 C px
Vector 106 Occ=0.000000D+00 E= 5.659363D-01
MO Center= -3.1D-01, -9.0D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.123427 6 C s 82 -6.183137 3 C py
140 5.564668 5 C py 81 -5.441912 3 C px
279 5.020473 10 C s 51 -4.726165 2 C s
163 -4.591744 6 C s 134 4.309763 5 C s
197 4.177693 7 C px 47 3.669496 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800315D-01
MO Center= -5.9D-02, -4.1D-01, -5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 17.062015 9 C s 80 -10.354970 3 C s
139 -9.060739 5 C px 283 8.840238 10 C s
227 8.086847 8 C py 138 -6.929329 5 C s
134 5.514140 5 C s 197 -5.455062 7 C px
250 -5.110364 9 C s 169 -4.674592 6 C py
Vector 108 Occ=0.000000D+00 E= 5.822096D-01
MO Center= 5.7D-02, -3.8D-02, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.409990 2 C s 163 6.158125 6 C s
225 -4.757043 8 C s 168 4.644887 6 C px
196 -4.202755 7 C s 52 3.353081 2 C px
76 3.336035 3 C s 279 -3.335974 10 C s
82 3.280909 3 C py 250 -3.295778 9 C s
Vector 109 Occ=0.000000D+00 E= 5.936646D-01
MO Center= -1.1D+00, -6.7D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.226127 7 C s 139 -9.787385 5 C px
51 -7.524609 2 C s 225 -6.682640 8 C s
82 -6.387959 3 C py 168 -6.341337 6 C px
138 -6.038606 5 C s 284 4.873250 10 C px
76 -3.844220 3 C s 140 -3.613741 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044042D-01
MO Center= 3.1D-01, -5.1D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.874491 1 Cl s 279 5.557341 10 C s
76 4.746876 3 C s 81 4.407953 3 C px
53 4.381121 2 C py 352 4.272786 16 H s
221 -3.971942 8 C s 51 -3.916338 2 C s
255 3.556637 9 C px 82 3.411971 3 C py
Vector 111 Occ=0.000000D+00 E= 6.130829D-01
MO Center= 9.9D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.739652 3 C s 284 19.124573 10 C px
255 16.606706 9 C px 227 14.180058 8 C py
167 -14.064445 6 C s 283 11.679166 10 C s
254 -11.560397 9 C s 168 -11.354465 6 C px
197 -9.232440 7 C px 140 -8.863875 5 C py
Vector 112 Occ=0.000000D+00 E= 6.181838D-01
MO Center= -6.3D-01, -5.7D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.395692 10 C s 168 11.867588 6 C px
227 -11.341040 8 C py 255 -9.528454 9 C px
225 8.894825 8 C s 197 8.365730 7 C px
256 -7.727679 9 C py 284 -6.683015 10 C px
167 6.567710 6 C s 196 -5.670566 7 C s
Vector 113 Occ=0.000000D+00 E= 6.242233D-01
MO Center= 4.1D-01, -1.2D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.775905 8 C s 196 -9.270530 7 C s
51 8.790859 2 C s 22 -7.357342 1 Cl s
279 5.964916 10 C s 254 5.308402 9 C s
76 -4.205414 3 C s 138 4.197639 5 C s
140 3.694530 5 C py 283 -3.594194 10 C s
Vector 114 Occ=0.000000D+00 E= 6.396071D-01
MO Center= 6.5D-01, -1.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -18.129424 10 C s 168 17.149327 6 C px
196 -15.767998 7 C s 227 -14.344035 8 C py
51 13.293825 2 C s 197 12.557847 7 C px
225 12.316539 8 C s 255 -12.056771 9 C px
284 -11.961116 10 C px 256 -11.832432 9 C py
Vector 115 Occ=0.000000D+00 E= 6.479171D-01
MO Center= 1.2D+00, 4.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.696276 3 C s 283 12.695271 10 C s
284 12.155098 10 C px 254 -11.939890 9 C s
225 -11.383658 8 C s 255 10.587111 9 C px
139 9.861187 5 C px 285 -9.068487 10 C py
196 9.005193 7 C s 256 8.832922 9 C py
Vector 116 Occ=0.000000D+00 E= 6.485090D-01
MO Center= -4.8D-01, -1.0D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.893420 6 C s 168 12.608435 6 C px
197 9.962431 7 C px 196 -9.187972 7 C s
284 -9.090771 10 C px 225 -8.677523 8 C s
227 -8.458579 8 C py 139 -7.825858 5 C px
254 6.888955 9 C s 140 6.374614 5 C py
Vector 117 Occ=0.000000D+00 E= 6.618399D-01
MO Center= 9.5D-01, 6.3D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.616869 7 C s 254 -12.801860 9 C s
284 10.311635 10 C px 80 9.321393 3 C s
167 -8.768398 6 C s 140 -8.482130 5 C py
225 -7.733256 8 C s 221 -7.252115 8 C s
250 6.560311 9 C s 279 -6.269623 10 C s
Vector 118 Occ=0.000000D+00 E= 6.743258D-01
MO Center= 8.4D-01, -3.1D-01, 8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.300635 8 C s 47 7.424109 2 C s
254 7.084581 9 C s 22 -5.876419 1 Cl s
196 -5.634546 7 C s 139 -4.570066 5 C px
51 -4.284386 2 C s 227 4.237135 8 C py
284 -4.179108 10 C px 76 -3.974232 3 C s
Vector 119 Occ=0.000000D+00 E= 6.781270D-01
MO Center= 9.3D-01, 2.6D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.539292 2 C s 168 17.564598 6 C px
196 -16.551324 7 C s 80 -15.503159 3 C s
254 15.187809 9 C s 284 -12.645719 10 C px
140 12.087706 5 C py 197 11.568012 7 C px
227 -11.596924 8 C py 255 -10.952233 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830022D-01
MO Center= 1.1D-01, 1.6D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.387399 5 C px 138 10.287346 5 C s
196 -10.283173 7 C s 47 10.226560 2 C s
225 9.875637 8 C s 51 9.366046 2 C s
254 -7.309450 9 C s 283 -7.273654 10 C s
168 6.751805 6 C px 80 6.493091 3 C s
Vector 121 Occ=0.000000D+00 E= 6.874239D-01
MO Center= 4.1D-01, 2.1D-02, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.484755 2 C s 225 -15.204026 8 C s
284 11.436823 10 C px 139 11.114300 5 C px
80 9.409328 3 C s 81 9.285377 3 C px
283 8.611420 10 C s 256 8.300595 9 C py
167 -7.968374 6 C s 285 -7.144822 10 C py
Vector 122 Occ=0.000000D+00 E= 7.042771D-01
MO Center= 1.0D+00, 2.3D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.945798 8 C s 196 -9.823189 7 C s
138 6.513960 5 C s 283 -6.233847 10 C s
284 -6.005142 10 C px 6 4.980716 1 Cl s
22 -3.457270 1 Cl s 250 2.946378 9 C s
256 -2.626374 9 C py 47 2.364677 2 C s
Vector 123 Occ=0.000000D+00 E= 7.092953D-01
MO Center= -1.3D-01, -1.9D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -21.118086 9 C s 80 20.590746 3 C s
284 13.460157 10 C px 196 11.693759 7 C s
51 -8.932025 2 C s 225 -8.748774 8 C s
140 -8.299809 5 C py 139 8.096100 5 C px
255 7.455194 9 C px 6 6.305782 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.198515D-01
MO Center= 1.1D+00, 1.0D+00, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.599668 8 C s 196 -10.112535 7 C s
284 -7.294450 10 C px 51 -6.086855 2 C s
283 -5.532907 10 C s 138 4.844350 5 C s
254 4.475052 9 C s 80 -3.476765 3 C s
256 -3.337117 9 C py 255 -3.169369 9 C px
Vector 125 Occ=0.000000D+00 E= 7.250631D-01
MO Center= 9.7D-01, 5.3D-03, -6.9D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.609118 3 C s 80 -4.496702 3 C s
283 -4.259983 10 C s 227 -4.106668 8 C py
279 4.084008 10 C s 6 -3.910215 1 Cl s
255 -3.895862 9 C px 51 3.754424 2 C s
256 -3.341037 9 C py 225 3.172233 8 C s
Vector 126 Occ=0.000000D+00 E= 7.289807D-01
MO Center= 1.9D+00, 1.1D+00, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.319214 8 C s 51 15.654601 2 C s
192 -9.653784 7 C s 255 9.368946 9 C px
82 8.627319 3 C py 81 8.456825 3 C px
76 -8.114587 3 C s 283 7.535803 10 C s
140 -6.509709 5 C py 227 6.394156 8 C py
Vector 127 Occ=0.000000D+00 E= 7.479956D-01
MO Center= 1.6D-01, -5.7D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.565169 2 C s 80 -16.827284 3 C s
284 -14.412211 10 C px 255 -13.388619 9 C px
76 -12.438421 3 C s 227 -11.689808 8 C py
168 11.115207 6 C px 254 10.090159 9 C s
140 9.161263 5 C py 197 9.131442 7 C px
Vector 128 Occ=0.000000D+00 E= 7.566746D-01
MO Center= 7.5D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.149068 2 C s 168 10.625936 6 C px
80 10.129527 3 C s 196 -9.309815 7 C s
81 8.660350 3 C px 225 -8.144849 8 C s
279 8.156850 10 C s 250 -7.522655 9 C s
169 7.443681 6 C py 197 7.351394 7 C px
Vector 129 Occ=0.000000D+00 E= 7.675630D-01
MO Center= 1.2D+00, 3.9D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -15.826824 8 C s 51 15.651113 2 C s
196 13.371222 7 C s 227 -12.584793 8 C py
167 10.950604 6 C s 80 -10.808522 3 C s
138 -10.542827 5 C s 255 -10.511292 9 C px
139 -10.365375 5 C px 197 8.445379 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705588D-01
MO Center= 1.1D+00, 7.1D-02, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.383227 3 C s 51 -18.418345 2 C s
284 10.258060 10 C px 138 9.564670 5 C s
254 -9.595068 9 C s 255 7.128026 9 C px
256 7.095837 9 C py 285 -6.880710 10 C py
283 6.400478 10 C s 225 -6.338436 8 C s
Vector 131 Occ=0.000000D+00 E= 7.804090D-01
MO Center= 6.7D-01, 5.0D-02, -8.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.564519 2 C s 139 14.846494 5 C px
80 14.565139 3 C s 254 -12.344960 9 C s
196 -10.732248 7 C s 285 -10.215592 10 C py
163 8.686158 6 C s 138 8.607465 5 C s
81 7.710131 3 C px 167 -7.633407 6 C s
Vector 132 Occ=0.000000D+00 E= 7.841990D-01
MO Center= 1.9D+00, 3.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 28.726824 8 C s 51 -19.962711 2 C s
221 -16.367180 8 C s 196 -16.037436 7 C s
284 -13.327698 10 C px 226 -10.356876 8 C px
254 10.337259 9 C s 283 -10.247157 10 C s
250 9.964242 9 C s 138 8.845505 5 C s
Vector 133 Occ=0.000000D+00 E= 7.930141D-01
MO Center= 1.6D+00, 6.2D-02, -3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 32.784783 8 C s 283 -22.911265 10 C s
254 -21.879823 9 C s 221 -15.143164 8 C s
139 14.912383 5 C px 138 14.761027 5 C s
80 12.926299 3 C s 250 11.631067 9 C s
256 -10.978011 9 C py 196 -9.467193 7 C s
Vector 134 Occ=0.000000D+00 E= 8.006589D-01
MO Center= 1.0D+00, -2.3D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 36.787396 7 C s 139 -17.888132 5 C px
51 -17.643255 2 C s 225 -16.454995 8 C s
138 -14.159603 5 C s 192 -12.502537 7 C s
168 -10.462705 6 C px 163 10.137198 6 C s
167 9.772932 6 C s 80 -8.560897 3 C s
Vector 135 Occ=0.000000D+00 E= 8.096076D-01
MO Center= -1.7D-01, -2.1D-02, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.142292 2 C s 138 -10.752803 5 C s
80 -10.294941 3 C s 196 10.299022 7 C s
22 -7.643067 1 Cl s 221 6.075510 8 C s
167 -5.830589 6 C s 54 -5.525552 2 C pz
192 -4.790983 7 C s 168 -4.536469 6 C px
Vector 136 Occ=0.000000D+00 E= 8.118190D-01
MO Center= 1.0D+00, -7.9D-03, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.597639 2 C s 196 24.456156 7 C s
254 -13.570050 9 C s 138 -12.764306 5 C s
82 9.315135 3 C py 167 -8.971233 6 C s
140 -8.446520 5 C py 226 8.382844 8 C px
285 8.422500 10 C py 81 7.886138 3 C px
Vector 137 Occ=0.000000D+00 E= 8.200486D-01
MO Center= 1.3D+00, 5.7D-01, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.494690 9 C s 225 19.760346 8 C s
196 15.078854 7 C s 168 -14.809953 6 C px
139 13.837514 5 C px 140 -12.405928 5 C py
167 -11.287152 6 C s 256 -10.168803 9 C py
283 -9.684574 10 C s 250 9.082745 9 C s
Vector 138 Occ=0.000000D+00 E= 8.280226D-01
MO Center= 1.4D+00, 9.4D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.266130 9 C s 225 11.444931 8 C s
80 8.680051 3 C s 139 7.900146 5 C px
226 -7.625687 8 C px 283 -6.963877 10 C s
138 6.919366 5 C s 168 -6.178125 6 C px
163 5.780790 6 C s 169 5.565265 6 C py
Vector 139 Occ=0.000000D+00 E= 8.295722D-01
MO Center= 1.2D+00, 1.0D+00, -1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.598126 8 C s 254 -15.562821 9 C s
168 -14.485789 6 C px 167 -13.383968 6 C s
139 12.690413 5 C px 80 11.562102 3 C s
140 -10.266246 5 C py 192 8.870691 7 C s
226 -8.309984 8 C px 284 7.701983 10 C px
Vector 140 Occ=0.000000D+00 E= 8.410454D-01
MO Center= 7.0D-01, 1.2D-01, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.580982 9 C s 80 -15.031441 3 C s
196 -12.355845 7 C s 139 -11.159339 5 C px
140 9.521359 5 C py 134 8.468299 5 C s
51 7.825003 2 C s 284 -7.835190 10 C px
168 7.328866 6 C px 138 -5.694124 5 C s
Vector 141 Occ=0.000000D+00 E= 8.520571D-01
MO Center= 4.0D-01, 1.8D-01, -2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.367107 3 C s 134 -12.119087 5 C s
51 11.301068 2 C s 256 10.580454 9 C py
225 -10.288414 8 C s 254 9.260312 9 C s
250 -8.774057 9 C s 283 8.595388 10 C s
279 6.244918 10 C s 227 6.210448 8 C py
Vector 142 Occ=0.000000D+00 E= 8.538538D-01
MO Center= 1.1D+00, 3.7D-01, -1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.436118 9 C s 196 -10.904234 7 C s
168 9.068971 6 C px 167 7.928154 6 C s
76 -7.651790 3 C s 139 -6.991086 5 C px
225 -6.937540 8 C s 80 -6.829360 3 C s
284 -6.562672 10 C px 279 -6.357771 10 C s
Vector 143 Occ=0.000000D+00 E= 8.702285D-01
MO Center= 7.8D-01, 1.7D-01, -1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.300009 5 C s 80 -6.787219 3 C s
192 -6.098632 7 C s 225 5.591632 8 C s
196 4.866628 7 C s 221 -4.690410 8 C s
281 -3.610527 10 C py 81 -3.462866 3 C px
168 -3.342131 6 C px 138 -3.209282 5 C s
Vector 144 Occ=0.000000D+00 E= 8.770183D-01
MO Center= 7.7D-01, 3.9D-01, -2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.450797 7 C s 163 8.054960 6 C s
51 7.783092 2 C s 225 5.922570 8 C s
254 5.705665 9 C s 76 -5.190553 3 C s
279 -4.633701 10 C s 284 -4.182587 10 C px
82 3.935279 3 C py 80 -3.548995 3 C s
Vector 145 Occ=0.000000D+00 E= 8.857481D-01
MO Center= 5.0D-01, 5.2D-01, 2.4D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.396200 3 C s 138 8.433007 5 C s
279 8.209219 10 C s 196 -7.081030 7 C s
254 -6.273936 9 C s 163 -5.991981 6 C s
168 5.711038 6 C px 197 5.405178 7 C px
109 -4.231793 4 O s 225 -4.083067 8 C s
Vector 146 Occ=0.000000D+00 E= 9.101017D-01
MO Center= 6.6D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.445148 3 C s 192 4.169358 7 C s
254 -4.177125 9 C s 139 4.048270 5 C px
284 3.546064 10 C px 163 -3.050631 6 C s
6 -2.831114 1 Cl s 279 -2.717864 10 C s
168 -2.633378 6 C px 250 2.455954 9 C s
Vector 147 Occ=0.000000D+00 E= 9.221829D-01
MO Center= 1.4D+00, 3.1D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.030533 6 C s 192 -15.482920 7 C s
279 14.891061 10 C s 250 -14.107798 9 C s
134 -13.428693 5 C s 221 12.485718 8 C s
227 8.540578 8 C py 254 8.156749 9 C s
255 6.781844 9 C px 225 -6.347158 8 C s
Vector 148 Occ=0.000000D+00 E= 9.375574D-01
MO Center= 2.8D-01, 7.9D-02, -8.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.163563 6 C s 192 -12.930660 7 C s
80 -7.802943 3 C s 51 7.700415 2 C s
227 -6.169036 8 C py 168 5.888049 6 C px
139 -5.832204 5 C px 255 -5.846980 9 C px
134 -5.650895 5 C s 221 5.580704 8 C s
Vector 149 Occ=0.000000D+00 E= 9.604455D-01
MO Center= 1.2D+00, 2.0D-01, -6.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.115807 3 C s 196 -11.615324 7 C s
139 11.144825 5 C px 51 8.635114 2 C s
47 -8.503598 2 C s 192 7.329710 7 C s
138 6.901253 5 C s 250 5.236334 9 C s
81 5.085153 3 C px 254 -4.890943 9 C s
Vector 150 Occ=0.000000D+00 E= 9.629149D-01
MO Center= 2.4D-01, -1.3D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.913246 8 C py 283 9.949502 10 C s
51 -9.402044 2 C s 80 9.024659 3 C s
255 8.993112 9 C px 284 8.994817 10 C px
225 -7.361305 8 C s 197 -6.775120 7 C px
256 6.541021 9 C py 163 5.668393 6 C s
Vector 151 Occ=0.000000D+00 E= 9.715544D-01
MO Center= 9.7D-01, 7.3D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -12.552694 6 C px 47 11.998004 2 C s
197 -10.510850 7 C px 227 10.352327 8 C py
225 10.141084 8 C s 167 -8.402614 6 C s
51 -7.900760 2 C s 165 7.501195 6 C py
80 -6.244281 3 C s 254 5.929128 9 C s
Vector 152 Occ=0.000000D+00 E= 9.925449D-01
MO Center= 6.3D-01, -1.9D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -7.600046 10 C s 168 7.239048 6 C px
51 6.377467 2 C s 196 -6.384501 7 C s
227 -5.525759 8 C py 225 5.238566 8 C s
197 4.971644 7 C px 82 4.671259 3 C py
256 -4.531545 9 C py 163 4.335264 6 C s
Vector 153 Occ=0.000000D+00 E= 1.010905D+00
MO Center= 5.8D-01, 6.1D-02, -3.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.744645 8 C s 134 4.422843 5 C s
279 -3.120308 10 C s 80 -2.892192 3 C s
196 2.675429 7 C s 283 -2.509730 10 C s
284 -2.276321 10 C px 81 -2.214991 3 C px
168 -2.184890 6 C px 139 -2.029646 5 C px
Vector 154 Occ=0.000000D+00 E= 1.018590D+00
MO Center= 4.7D-01, 1.7D-01, 1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.888704 5 C py 163 -10.676353 6 C s
284 9.512039 10 C px 280 -8.605088 10 C px
167 -8.454315 6 C s 168 -8.312379 6 C px
227 7.778066 8 C py 255 7.500509 9 C px
47 -7.399033 2 C s 80 7.092308 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035187D+00
MO Center= 5.9D-01, 3.4D-01, 2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.657899 2 C s 192 -9.157744 7 C s
279 6.878225 10 C s 51 -6.240476 2 C s
250 -5.725394 9 C s 167 5.166765 6 C s
76 -4.964649 3 C s 221 4.987130 8 C s
284 -4.591735 10 C px 225 4.254780 8 C s
Vector 156 Occ=0.000000D+00 E= 1.076610D+00
MO Center= 5.2D-01, 7.3D-03, 9.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.150215 5 C s 76 -8.770707 3 C s
51 -5.662282 2 C s 225 4.711812 8 C s
254 4.382528 9 C s 284 -4.334930 10 C px
196 -4.105064 7 C s 77 -4.041784 3 C px
163 -3.224882 6 C s 281 -3.032466 10 C py
Vector 157 Occ=0.000000D+00 E= 1.086254D+00
MO Center= 3.0D-01, 2.0D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.108794 5 C s 136 -8.296434 5 C py
78 7.681858 3 C py 254 6.855580 9 C s
109 -5.971652 4 O s 139 -5.618648 5 C px
163 5.219872 6 C s 168 -5.157256 6 C px
227 4.306083 8 C py 197 -4.205343 7 C px
Vector 158 Occ=0.000000D+00 E= 1.133917D+00
MO Center= 1.0D+00, 3.3D-02, 7.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 18.729790 8 C s 192 -18.591299 7 C s
250 -18.454049 9 C s 134 -16.930083 5 C s
163 15.081991 6 C s 279 14.744122 10 C s
252 -9.462321 9 C py 222 -8.675304 8 C px
47 8.109470 2 C s 80 7.372727 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149965D+00
MO Center= 1.0D+00, 2.9D-01, -1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 16.101128 10 C s 250 -14.139227 9 C s
221 9.045333 8 C s 135 -7.300968 5 C px
281 6.402656 10 C py 136 5.814125 5 C py
252 -5.381613 9 C py 168 5.338270 6 C px
197 5.078972 7 C px 77 -5.003610 3 C px
Vector 160 Occ=0.000000D+00 E= 1.153668D+00
MO Center= 8.8D-02, -1.3D-02, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 6.407449 5 C px 163 -5.996413 6 C s
77 5.182425 3 C px 168 -4.662512 6 C px
76 4.554129 3 C s 284 4.463042 10 C px
196 4.367792 7 C s 283 4.366056 10 C s
78 -4.138876 3 C py 105 4.047213 4 O s
Vector 161 Occ=0.000000D+00 E= 1.167947D+00
MO Center= 5.0D-01, 1.2D-01, -1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.855165 10 C s 250 -11.976098 9 C s
221 11.099789 8 C s 254 10.903316 9 C s
80 -9.226934 3 C s 139 -8.344438 5 C px
281 8.111491 10 C py 136 7.977804 5 C py
192 -7.977619 7 C s 252 -5.902504 9 C py
Vector 162 Occ=0.000000D+00 E= 1.180964D+00
MO Center= 2.2D-01, 1.3D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.798481 3 C s 135 7.766107 5 C px
163 -7.165530 6 C s 136 6.480061 5 C py
134 -6.382114 5 C s 80 -6.013096 3 C s
225 4.860920 8 C s 279 4.836361 10 C s
196 4.811860 7 C s 221 4.764679 8 C s
Vector 163 Occ=0.000000D+00 E= 1.195086D+00
MO Center= 6.2D-01, -1.3D-02, 9.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.300348 9 C s 139 -8.201220 5 C px
76 -7.516566 3 C s 134 7.087537 5 C s
80 -6.854878 3 C s 135 -6.655027 5 C px
279 6.479988 10 C s 51 -5.873635 2 C s
283 5.037551 10 C s 164 4.539250 6 C px
Vector 164 Occ=0.000000D+00 E= 1.198839D+00
MO Center= 6.8D-01, 4.1D-01, 1.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.262974 10 C s 134 -8.166510 5 C s
136 7.731145 5 C py 192 -7.578596 7 C s
138 -7.000928 5 C s 164 6.877802 6 C px
254 6.686987 9 C s 196 6.334031 7 C s
80 -6.058910 3 C s 221 6.043294 8 C s
Vector 165 Occ=0.000000D+00 E= 1.224157D+00
MO Center= -1.2D-03, 4.4D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.672712 9 C s 80 5.445666 3 C s
225 -4.540097 8 C s 76 -4.410054 3 C s
196 -4.161222 7 C s 109 3.257561 4 O s
284 3.114055 10 C px 136 -2.998012 5 C py
51 -2.861400 2 C s 138 2.814427 5 C s
Vector 166 Occ=0.000000D+00 E= 1.236822D+00
MO Center= 1.4D+00, 7.5D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.706473 6 C s 279 -3.382605 10 C s
192 -2.899341 7 C s 80 -2.463267 3 C s
82 2.047389 3 C py 136 -2.051008 5 C py
81 1.820600 3 C px 165 -1.828633 6 C py
164 1.722260 6 C px 47 -1.659070 2 C s
Vector 167 Occ=0.000000D+00 E= 1.242635D+00
MO Center= 2.5D-01, 4.9D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.408333 5 C s 192 13.286121 7 C s
163 -13.057055 6 C s 279 -11.289618 10 C s
250 10.552068 9 C s 135 9.250558 5 C px
221 -8.459893 8 C s 281 -7.618983 10 C py
252 6.097761 9 C py 164 -5.994860 6 C px
Vector 168 Occ=0.000000D+00 E= 1.251560D+00
MO Center= 2.1D-01, 2.7D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.319782 6 C s 134 -10.102828 5 C s
167 9.860291 6 C s 139 -8.032022 5 C px
51 -7.945077 2 C s 221 7.795860 8 C s
168 7.571821 6 C px 47 -7.310891 2 C s
80 -6.499465 3 C s 254 6.447789 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263304D+00
MO Center= -5.5D-01, 4.1D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.573008 5 C px 80 5.986352 3 C s
134 -5.374673 5 C s 279 5.241403 10 C s
250 -4.952513 9 C s 284 4.728119 10 C px
167 -4.163125 6 C s 254 -4.028952 9 C s
285 -4.001860 10 C py 255 3.823071 9 C px
Vector 170 Occ=0.000000D+00 E= 1.275403D+00
MO Center= 7.8D-01, 3.0D-01, 1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.429376 10 C s 135 -10.962522 5 C px
76 -10.684953 3 C s 51 -9.311507 2 C s
221 8.071298 8 C s 139 -7.067945 5 C px
254 6.159422 9 C s 134 -6.068579 5 C s
77 -5.901732 3 C px 281 5.783322 10 C py
Vector 171 Occ=0.000000D+00 E= 1.288695D+00
MO Center= -1.5D-01, 2.1D-01, 3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.555030 10 C s 134 -14.802976 5 C s
250 -12.039945 9 C s 221 9.318324 8 C s
163 8.813655 6 C s 192 -8.786055 7 C s
281 7.729246 10 C py 135 -7.239701 5 C px
196 7.117386 7 C s 251 5.325741 9 C px
Vector 172 Occ=0.000000D+00 E= 1.296691D+00
MO Center= -1.0D+00, 3.6D-01, 4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.776380 2 C s 134 -5.687616 5 C s
105 -5.621370 4 O s 51 -4.721807 2 C s
78 4.470417 3 C py 80 3.606903 3 C s
254 -3.178407 9 C s 192 -3.041296 7 C s
76 -2.991141 3 C s 6 -2.900656 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.314507D+00
MO Center= 2.4D-02, 6.9D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.639629 2 C s 167 -9.146625 6 C s
250 -8.796813 9 C s 284 8.129666 10 C px
76 7.551415 3 C s 196 7.323389 7 C s
81 7.239064 3 C px 138 -6.413042 5 C s
225 -5.951703 8 C s 139 5.141509 5 C px
Vector 174 Occ=0.000000D+00 E= 1.316394D+00
MO Center= 6.9D-01, 2.7D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.814257 2 C s 47 10.328986 2 C s
279 -10.132922 10 C s 76 -9.846807 3 C s
225 -8.202616 8 C s 250 7.672938 9 C s
168 6.368502 6 C px 136 -6.072500 5 C py
78 5.126509 3 C py 134 4.809973 5 C s
Vector 175 Occ=0.000000D+00 E= 1.335342D+00
MO Center= 1.1D+00, 8.6D-02, -3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.374342 10 C s 192 -4.168754 7 C s
80 -3.866901 3 C s 51 3.394781 2 C s
283 -3.378952 10 C s 284 -3.180984 10 C px
196 -3.154347 7 C s 168 2.973099 6 C px
140 2.940927 5 C py 47 2.712046 2 C s
Vector 176 Occ=0.000000D+00 E= 1.346407D+00
MO Center= 8.3D-01, 1.2D+00, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.944318 7 C s 279 -10.167349 10 C s
76 8.797444 3 C s 164 -7.838266 6 C px
135 7.567700 5 C px 225 -7.130000 8 C s
134 -6.929013 5 C s 196 -6.754661 7 C s
80 6.379847 3 C s 77 5.111609 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358451D+00
MO Center= 8.5D-01, 5.1D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.655647 5 C s 250 -8.047399 9 C s
227 6.528937 8 C py 80 -6.068032 3 C s
167 -6.088544 6 C s 197 -5.851406 7 C px
168 -5.625769 6 C px 254 5.567536 9 C s
223 -4.766510 8 C py 225 4.687820 8 C s
Vector 178 Occ=0.000000D+00 E= 1.366154D+00
MO Center= 6.8D-01, 3.8D-01, -6.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.773477 7 C s 227 7.937545 8 C py
167 -7.529595 6 C s 279 -7.279314 10 C s
255 6.618575 9 C px 251 -6.257068 9 C px
168 -6.163173 6 C px 223 -6.114326 8 C py
47 -5.193923 2 C s 197 -5.097522 7 C px
Vector 179 Occ=0.000000D+00 E= 1.384324D+00
MO Center= 2.5D-01, 5.6D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 20.033123 3 C s 51 -13.689173 2 C s
225 11.933795 8 C s 134 -11.384660 5 C s
135 10.032193 5 C px 163 -9.080897 6 C s
168 -9.114696 6 C px 77 8.140901 3 C px
221 6.215681 8 C s 165 5.418290 6 C py
Vector 180 Occ=0.000000D+00 E= 1.395381D+00
MO Center= -4.2D-01, 7.5D-02, 4.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.623073 2 C s 82 5.136138 3 C py
250 -4.811511 9 C s 280 4.690880 10 C px
135 -4.146540 5 C px 163 4.154141 6 C s
196 3.887835 7 C s 221 3.887181 8 C s
78 3.717046 3 C py 81 3.562415 3 C px
Vector 181 Occ=0.000000D+00 E= 1.402295D+00
MO Center= -2.4D-01, 6.4D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.159514 3 C s 254 5.989377 9 C s
136 -5.908923 5 C py 47 5.696673 2 C s
196 -5.428798 7 C s 81 -5.221025 3 C px
167 5.233104 6 C s 163 5.139657 6 C s
51 -4.590107 2 C s 78 4.422108 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420016D+00
MO Center= 3.9D-01, 3.7D-02, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.022644 2 C s 192 -5.425303 7 C s
134 -5.357667 5 C s 225 3.267090 8 C s
77 3.138073 3 C px 135 2.766495 5 C px
138 2.748742 5 C s 283 -2.666398 10 C s
6 -2.431807 1 Cl s 251 2.409650 9 C px
Vector 183 Occ=0.000000D+00 E= 1.438622D+00
MO Center= 1.1D+00, 5.3D-02, 3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.426359 9 C s 280 -7.247428 10 C px
251 -6.075812 9 C px 196 5.305155 7 C s
225 -4.880656 8 C s 279 -4.695332 10 C s
136 4.157798 5 C py 138 -3.619775 5 C s
283 3.266042 10 C s 168 -3.178117 6 C px
Vector 184 Occ=0.000000D+00 E= 1.456650D+00
MO Center= 6.4D-01, 4.0D-01, -1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.980001 5 C s 279 -10.467291 10 C s
163 -9.221825 6 C s 105 -9.102748 4 O s
76 8.324542 3 C s 168 -5.018571 6 C px
280 -4.932786 10 C px 283 4.799548 10 C s
251 -4.719048 9 C px 80 -4.690106 3 C s
Vector 185 Occ=0.000000D+00 E= 1.465027D+00
MO Center= 2.3D-02, -1.5D-02, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.525034 3 C s 250 7.805315 9 C s
254 -7.170143 9 C s 284 6.991596 10 C px
280 -6.102565 10 C px 225 -6.057723 8 C s
192 5.879866 7 C s 255 5.330032 9 C px
283 5.289860 10 C s 279 -4.873303 10 C s
Vector 186 Occ=0.000000D+00 E= 1.469868D+00
MO Center= 1.0D+00, 1.7D-01, -3.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.876333 10 C s 134 -10.930698 5 C s
254 -8.618049 9 C s 80 7.095380 3 C s
225 7.040605 8 C s 163 -6.691909 6 C s
139 6.481252 5 C px 192 5.354093 7 C s
283 -5.149265 10 C s 138 4.502499 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485386D+00
MO Center= 9.4D-01, 8.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 11.865827 10 C s 225 7.155733 8 C s
250 -5.999875 9 C s 134 -5.711092 5 C s
283 -5.158895 10 C s 76 -4.983247 3 C s
136 4.649244 5 C py 256 -4.629639 9 C py
51 4.489766 2 C s 196 -4.124142 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498052D+00
MO Center= 1.1D+00, 8.3D-02, -9.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.776411 7 C s 225 -7.257035 8 C s
76 6.837420 3 C s 284 5.964203 10 C px
51 5.374634 2 C s 105 4.977969 4 O s
250 -4.888322 9 C s 77 4.696160 3 C px
254 -4.543492 9 C s 135 3.691899 5 C px
Vector 189 Occ=0.000000D+00 E= 1.504767D+00
MO Center= 9.6D-01, -3.5D-01, -4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.312450 10 C s 250 -9.417071 9 C s
134 -7.739791 5 C s 80 -7.430828 3 C s
192 7.176675 7 C s 76 6.237582 3 C s
275 -4.640902 10 C s 254 4.491971 9 C s
138 -4.321444 5 C s 285 3.934601 10 C py
Vector 190 Occ=0.000000D+00 E= 1.509738D+00
MO Center= 1.3D+00, 7.5D-01, -2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.061639 9 C s 192 -7.582556 7 C s
221 -5.893063 8 C s 223 5.131517 8 C py
279 4.587126 10 C s 252 3.950595 9 C py
196 2.904014 7 C s 227 -2.831828 8 C py
134 2.744712 5 C s 283 -2.685504 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516016D+00
MO Center= 1.2D+00, 1.7D-01, -6.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.094445 5 C s 250 -10.978685 9 C s
80 -9.850816 3 C s 139 -8.394831 5 C px
254 8.143500 9 C s 280 7.790258 10 C px
279 6.731203 10 C s 251 6.163073 9 C px
285 4.650153 10 C py 76 -4.395088 3 C s
Vector 192 Occ=0.000000D+00 E= 1.524259D+00
MO Center= 1.3D+00, 4.9D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.222050 9 C s 221 -12.139173 8 C s
163 10.240067 6 C s 252 8.342430 9 C py
136 -7.704644 5 C py 223 7.543651 8 C py
227 -7.056988 8 C py 76 6.781943 3 C s
283 -6.767548 10 C s 255 -6.674841 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545151D+00
MO Center= 1.9D+00, 1.3D+00, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.587730 8 C s 250 7.043185 9 C s
139 6.777160 5 C px 134 -6.185817 5 C s
167 -5.792852 6 C s 51 5.047369 2 C s
221 -4.899462 8 C s 227 3.903783 8 C py
80 3.827459 3 C s 196 -3.820882 7 C s
Vector 194 Occ=0.000000D+00 E= 1.547460D+00
MO Center= 1.9D+00, 7.1D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.675059 5 C s 192 -7.641053 7 C s
163 -6.251613 6 C s 80 6.172153 3 C s
255 6.020895 9 C px 221 4.706257 8 C s
225 -4.715316 8 C s 283 4.235979 10 C s
51 -4.196403 2 C s 222 -3.807744 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561114D+00
MO Center= 4.1D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.413383 5 C py 163 -6.973205 6 C s
165 6.310954 6 C py 164 6.226891 6 C px
196 6.178445 7 C s 51 6.139526 2 C s
135 6.044309 5 C px 167 -5.890883 6 C s
134 5.839667 5 C s 105 5.555713 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574455D+00
MO Center= 1.3D+00, 3.7D-01, -6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.889722 5 C py 279 6.684334 10 C s
192 -6.184538 7 C s 221 6.121829 8 C s
250 -5.501889 9 C s 252 -4.204580 9 C py
164 3.905845 6 C px 223 -3.607236 8 C py
255 3.253818 9 C px 281 3.233375 10 C py
Vector 197 Occ=0.000000D+00 E= 1.580725D+00
MO Center= 1.2D+00, 4.7D-02, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.779758 8 C s 80 -9.175078 3 C s
254 7.607754 9 C s 138 -6.769410 5 C s
169 -6.419965 6 C py 196 6.156399 7 C s
192 -5.437395 7 C s 197 -5.060476 7 C px
139 -4.901614 5 C px 227 4.646153 8 C py
Vector 198 Occ=0.000000D+00 E= 1.599828D+00
MO Center= -4.0D-02, -2.1D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.429183 2 C s 283 -7.064596 10 C s
225 6.485825 8 C s 254 -6.371877 9 C s
196 6.071678 7 C s 136 -5.223717 5 C py
250 -5.232644 9 C s 280 5.015277 10 C px
221 -4.987506 8 C s 227 -4.738307 8 C py
Vector 199 Occ=0.000000D+00 E= 1.626196D+00
MO Center= 1.3D-01, 4.6D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.053969 5 C py 279 9.094391 10 C s
163 -8.429911 6 C s 192 7.882601 7 C s
281 6.869596 10 C py 168 -6.612661 6 C px
76 6.495895 3 C s 196 6.420503 7 C s
165 5.305613 6 C py 254 -4.718524 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635334D+00
MO Center= 1.1D+00, 4.3D-01, -9.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.525803 7 C s 134 13.082960 5 C s
279 -11.639976 10 C s 163 -10.169322 6 C s
221 -10.037865 8 C s 250 9.975848 9 C s
47 -6.697836 2 C s 281 -5.076552 10 C py
222 4.529428 8 C px 252 4.505342 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656760D+00
MO Center= 1.2D-01, 5.0D-02, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.406831 8 C s 47 8.887546 2 C s
163 -6.796629 6 C s 168 -6.397784 6 C px
134 5.389035 5 C s 51 -5.221780 2 C s
165 4.863591 6 C py 136 4.570850 5 C py
135 4.082767 5 C px 43 -3.920526 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675611D+00
MO Center= -1.6D-01, -1.9D-01, 7.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.712629 2 C s 134 16.687622 5 C s
80 -16.478666 3 C s 279 -15.621778 10 C s
254 11.876223 9 C s 76 -11.135469 3 C s
47 9.380612 2 C s 163 -8.634446 6 C s
138 -8.079330 5 C s 284 -7.236576 10 C px
Vector 203 Occ=0.000000D+00 E= 1.687927D+00
MO Center= 1.3D+00, 3.6D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.457573 8 C s 196 -14.692979 7 C s
221 -10.665992 8 C s 138 7.415853 5 C s
283 -7.295364 10 C s 134 -7.039736 5 C s
226 -6.881529 8 C px 192 6.643031 7 C s
47 5.577894 2 C s 139 5.575471 5 C px
Vector 204 Occ=0.000000D+00 E= 1.695679D+00
MO Center= 2.0D+00, 5.5D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.657136 8 C s 221 -18.101167 8 C s
192 16.646356 7 C s 196 -15.359172 7 C s
250 14.861151 9 C s 279 -11.983526 10 C s
138 11.512628 5 C s 51 -10.137527 2 C s
283 -10.115158 10 C s 163 -9.537330 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704807D+00
MO Center= 1.1D+00, 8.3D-01, -3.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.025568 9 C s 163 -18.032535 6 C s
51 -16.921978 2 C s 139 -13.732911 5 C px
196 -13.013831 7 C s 192 11.985550 7 C s
225 -10.695057 8 C s 140 10.614730 5 C py
283 9.782133 10 C s 256 9.121503 9 C py
Vector 206 Occ=0.000000D+00 E= 1.708459D+00
MO Center= 7.3D-01, -5.9D-01, 3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.576709 7 C s 279 -16.209228 10 C s
51 -15.581652 2 C s 250 12.379705 9 C s
134 10.069939 5 C s 163 -9.887236 6 C s
140 -6.921308 5 C py 254 -6.839413 9 C s
168 -6.619451 6 C px 221 -6.175137 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746012D+00
MO Center= 2.0D-02, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.484984 7 C s 134 -7.838712 5 C s
76 7.756852 3 C s 138 -6.901266 5 C s
47 -6.420042 2 C s 163 6.113201 6 C s
139 -4.333448 5 C px 225 -4.303033 8 C s
72 -4.280575 3 C s 80 -4.166743 3 C s
Vector 208 Occ=0.000000D+00 E= 1.780232D+00
MO Center= 7.0D-01, 5.2D-01, 7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.526958 3 C s 47 4.282278 2 C s
135 3.740222 5 C px 138 3.517587 5 C s
225 3.510998 8 C s 76 3.320408 3 C s
254 -2.899378 9 C s 285 -2.448048 10 C py
139 2.435258 5 C px 78 2.403271 3 C py
Vector 209 Occ=0.000000D+00 E= 1.814733D+00
MO Center= -7.9D-01, 3.0D-01, 3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.153922 2 C s 51 -10.174586 2 C s
168 -7.351705 6 C px 135 5.946997 5 C px
77 5.744271 3 C px 80 5.356647 3 C s
134 -4.758310 5 C s 140 -4.706114 5 C py
225 4.666042 8 C s 255 4.613012 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852390D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.061346 6 C px 227 -8.346902 8 C py
167 7.714834 6 C s 197 7.259990 7 C px
134 -6.364140 5 C s 255 -5.853784 9 C px
51 5.493604 2 C s 165 -5.267546 6 C py
136 -5.101486 5 C py 140 5.104290 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870446D+00
MO Center= 1.3D+00, 3.0D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.629741 5 C s 250 7.482075 9 C s
279 -7.274500 10 C s 163 -6.421575 6 C s
281 -5.064322 10 C py 76 -4.443234 3 C s
6 3.767660 1 Cl s 330 3.384861 14 H s
221 -3.104409 8 C s 168 2.735355 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894104D+00
MO Center= 2.3D-01, -2.7D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.253331 1 Cl s 227 5.987442 8 C py
197 -4.644811 7 C px 283 4.633359 10 C s
255 4.537063 9 C px 47 -3.725433 2 C s
168 -3.721639 6 C px 284 3.724956 10 C px
167 -3.355421 6 C s 51 -3.294326 2 C s
Vector 213 Occ=0.000000D+00 E= 1.919286D+00
MO Center= -7.5D-01, -1.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.160518 1 Cl s 225 -4.474890 8 C s
47 -3.779595 2 C s 22 -3.412809 1 Cl s
37 -3.269247 1 Cl dzz 32 -3.129189 1 Cl dxx
35 -3.120257 1 Cl dyy 139 -3.096842 5 C px
135 -2.791089 5 C px 76 -2.369325 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947117D+00
MO Center= 4.9D-01, 6.8D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.375106 6 C s 227 -4.138449 8 C py
197 3.969205 7 C px 283 -3.321062 10 C s
284 -3.325992 10 C px 255 -3.259412 9 C px
340 3.239359 15 H s 169 3.182101 6 C py
51 -3.096065 2 C s 138 2.977274 5 C s
Vector 215 Occ=0.000000D+00 E= 1.969657D+00
MO Center= -6.4D-01, 2.2D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.418616 1 Cl s 279 7.122577 10 C s
250 -4.449650 9 C s 136 4.326033 5 C py
281 2.982403 10 C py 135 -2.800980 5 C px
47 -2.727950 2 C s 35 -2.291825 1 Cl dyy
22 -2.262398 1 Cl s 254 2.250314 9 C s
Vector 216 Occ=0.000000D+00 E= 2.055008D+00
MO Center= -9.3D-01, 7.2D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.933328 2 C s 6 -6.072955 1 Cl s
43 -4.597765 2 C s 90 3.862322 3 C dxx
105 -3.614564 4 O s 72 2.870608 3 C s
64 -2.800775 2 C dyy 148 -2.719036 5 C dxx
66 -2.642900 2 C dzz 22 2.608781 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.127258D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.113468 8 C s 223 -4.268542 8 C py
135 4.219480 5 C px 251 -3.958389 9 C px
280 -3.302850 10 C px 136 3.217459 5 C py
294 3.226856 10 C dxy 279 -3.137914 10 C s
252 -3.048136 9 C py 165 2.903290 6 C py
Vector 218 Occ=0.000000D+00 E= 2.152093D+00
MO Center= 2.0D+00, 4.6D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.790059 9 C s 279 -4.760422 10 C s
265 4.217121 9 C dxy 236 3.636917 8 C dxy
294 3.585938 10 C dxy 51 3.455622 2 C s
223 3.135546 8 C py 254 2.478959 9 C s
196 -2.407152 7 C s 136 -2.392658 5 C py
Vector 219 Occ=0.000000D+00 E= 2.188194D+00
MO Center= 6.6D-01, 1.2D+00, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.871135 7 C s 134 -3.236808 5 C s
207 -3.198207 7 C dxy 51 2.949133 2 C s
135 2.914452 5 C px 225 -2.719828 8 C s
164 -2.580150 6 C px 238 -2.412219 8 C dyy
151 -2.339735 5 C dyy 178 -2.214141 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.201161D+00
MO Center= 7.6D-01, 8.8D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.176077 8 C dyy 265 -4.628722 9 C dxy
279 4.032599 10 C s 207 3.874357 7 C dxy
178 3.782485 6 C dxy 294 -3.721004 10 C dxy
136 3.508844 5 C py 130 -3.188686 5 C s
206 -3.181280 7 C dxx 264 -3.097831 9 C dxx
Vector 221 Occ=0.000000D+00 E= 2.240465D+00
MO Center= 3.2D-01, 7.2D-01, 7.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.697225 3 C s 275 -5.495664 10 C s
134 -5.018239 5 C s 151 4.860879 5 C dyy
177 -4.574409 6 C dxx 130 4.193659 5 C s
149 -4.049399 5 C dxy 296 -3.705082 10 C dyy
196 -3.455601 7 C s 188 3.412765 7 C s
Vector 222 Occ=0.000000D+00 E= 2.296328D+00
MO Center= -1.6D-01, 4.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.704515 16 H s 149 4.359527 5 C dxy
91 4.059249 3 C dxy 246 3.956481 9 C s
296 -3.898233 10 C dyy 293 -3.822710 10 C dxx
148 3.537064 5 C dxx 76 3.484677 3 C s
267 3.423312 9 C dyy 275 -3.416612 10 C s
Vector 223 Occ=0.000000D+00 E= 2.397011D+00
MO Center= 3.1D-01, 2.0D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.291020 10 C dxy 350 -6.249218 16 H s
178 -5.025651 6 C dxy 148 -4.883338 5 C dxx
254 -4.709031 9 C s 296 4.559407 10 C dyy
284 4.481330 10 C px 320 -4.120940 13 H s
151 4.036688 5 C dyy 225 -4.000726 8 C s
Vector 224 Occ=0.000000D+00 E= 2.423476D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.629708 9 C s 51 -2.267646 2 C s
196 2.147615 7 C s 320 1.833998 13 H s
235 1.782656 8 C dxx 330 -1.778521 14 H s
148 1.722004 5 C dxx 17 1.646253 1 Cl py
77 -1.649776 3 C px 178 1.616560 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455386D+00
MO Center= -2.1D+00, -1.5D+00, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.440857 7 C s 225 -2.325831 8 C s
47 2.195352 2 C s 140 -2.175604 5 C py
284 2.087938 10 C px 255 2.053746 9 C px
178 -1.855552 6 C dxy 283 1.833830 10 C s
51 -1.743986 2 C s 352 1.701115 16 H s
Vector 226 Occ=0.000000D+00 E= 2.472492D+00
MO Center= 1.3D+00, 2.6D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.679525 15 H s 265 10.019389 9 C dxy
350 -8.471933 16 H s 294 8.178550 10 C dxy
267 -7.941788 9 C dyy 250 6.856151 9 C s
296 6.652989 10 C dyy 330 -6.533221 14 H s
235 6.357096 8 C dxx 246 -6.179320 9 C s
Vector 227 Occ=0.000000D+00 E= 2.516642D+00
MO Center= -2.2D+00, -1.5D+00, -4.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.492041 3 C s 51 5.377373 2 C s
134 3.924583 5 C s 225 -3.002401 8 C s
81 2.458009 3 C px 47 2.157295 2 C s
168 2.157461 6 C px 82 2.060897 3 C py
196 -1.792390 7 C s 139 1.613479 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552478D+00
MO Center= -2.2D+00, -1.6D+00, -9.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.703190 3 C s 284 6.524576 10 C px
283 4.521545 10 C s 168 -4.424264 6 C px
254 -4.443614 9 C s 225 -4.335996 8 C s
255 4.087421 9 C px 279 4.024170 10 C s
196 3.935774 7 C s 227 3.688761 8 C py
Vector 229 Occ=0.000000D+00 E= 2.563960D+00
MO Center= -2.1D+00, -1.6D+00, -5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.999349 2 C s 50 -1.727129 2 C pz
151 1.485066 5 C dyy 265 1.396720 9 C dxy
294 1.291615 10 C dxy 16 -1.248891 1 Cl px
78 1.223395 3 C py 105 1.225977 4 O s
17 -1.155645 1 Cl py 93 -1.159132 3 C dyy
Vector 230 Occ=0.000000D+00 E= 2.637145D+00
MO Center= -1.7D+00, -5.8D-01, 1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.604169 2 C s 149 -3.582447 5 C dxy
196 -3.152182 7 C s 250 -3.143916 9 C s
91 -3.031980 3 C dxy 82 2.996031 3 C py
81 2.864500 3 C px 134 2.664785 5 C s
168 2.399611 6 C px 296 -2.401517 10 C dyy
Vector 231 Occ=0.000000D+00 E= 2.647708D+00
MO Center= -2.0D+00, -1.3D+00, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.707919 3 C s 284 3.898390 10 C px
105 3.868642 4 O s 254 -3.802182 9 C s
51 -3.628509 2 C s 255 3.501000 9 C px
285 -3.136295 10 C py 227 2.647545 8 C py
283 2.637336 10 C s 78 -2.600657 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675177D+00
MO Center= -1.4D+00, -2.9D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.175207 10 C s 149 -4.091719 5 C dxy
196 4.082894 7 C s 51 3.856924 2 C s
91 -3.665945 3 C dxy 138 -3.435722 5 C s
296 -3.431365 10 C dyy 250 -3.387300 9 C s
350 3.354637 16 H s 275 -3.313432 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732146D+00
MO Center= -1.6D+00, 8.4D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.629146 4 O s 78 -5.676540 3 C py
107 -4.472318 4 O py 47 -4.419750 2 C s
134 -4.397856 5 C s 51 -4.108261 2 C s
91 3.641168 3 C dxy 109 3.634645 4 O s
77 3.357229 3 C px 72 -3.155587 3 C s
Vector 234 Occ=0.000000D+00 E= 2.800030D+00
MO Center= -1.0D+00, -8.3D-01, 7.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.007391 1 Cl s 105 -3.243627 4 O s
51 -2.810152 2 C s 225 2.650159 8 C s
134 2.627215 5 C s 196 -2.041667 7 C s
279 -1.721939 10 C s 78 1.587982 3 C py
22 1.457316 1 Cl s 138 1.404810 5 C s
Vector 235 Occ=0.000000D+00 E= 2.817683D+00
MO Center= 8.8D-01, -7.3D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.139993 1 Cl s 51 -2.901469 2 C s
80 2.724059 3 C s 138 2.217987 5 C s
139 2.212530 5 C px 254 -2.108111 9 C s
47 -1.923573 2 C s 250 1.862871 9 C s
196 -1.777806 7 C s 285 -1.546462 10 C py
Vector 236 Occ=0.000000D+00 E= 2.916543D+00
MO Center= -1.9D-01, -4.7D-02, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.001261 3 C s 47 3.030539 2 C s
300 -2.871681 11 H s 196 -2.595861 7 C s
285 -2.536209 10 C py 76 -2.250042 3 C s
256 2.136657 9 C py 284 2.061540 10 C px
255 1.920851 9 C px 51 -1.882526 2 C s
Vector 237 Occ=0.000000D+00 E= 2.964871D+00
MO Center= 2.2D+00, 2.9D-01, -4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.185304 8 C pz 279 1.181257 10 C s
196 -0.973923 7 C s 76 -0.914441 3 C s
352 -0.908506 16 H s 216 -0.898572 8 C pz
135 -0.891358 5 C px 302 0.858755 11 H s
285 -0.776052 10 C py 278 -0.739399 10 C pz
Vector 238 Occ=0.000000D+00 E= 2.972503D+00
MO Center= 1.8D+00, 5.5D-01, -2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.524423 2 C s 139 2.400282 5 C px
82 1.994103 3 C py 254 -1.896700 9 C s
81 1.602669 3 C px 283 -1.593900 10 C s
83 -1.335677 3 C pz 279 -1.322205 10 C s
227 -1.290446 8 C py 168 1.279192 6 C px
Vector 239 Occ=0.000000D+00 E= 2.986699D+00
MO Center= -5.2D-02, -4.1D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.526210 9 C s 310 3.835303 12 H s
51 3.527824 2 C s 80 -3.517509 3 C s
340 3.459969 15 H s 134 2.696789 5 C s
77 -2.575554 3 C px 284 -2.268053 10 C px
135 -2.205873 5 C px 48 2.082766 2 C px
Vector 240 Occ=0.000000D+00 E= 3.010620D+00
MO Center= 1.7D+00, 4.5D-02, -1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.069887 2 C s 254 -3.551277 9 C s
340 -3.062043 15 H s 310 2.627986 12 H s
330 -2.639963 14 H s 139 2.295848 5 C px
196 2.232217 7 C s 252 -1.945331 9 C py
250 -1.915859 9 C s 167 -1.707456 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034489D+00
MO Center= 6.9D-01, 2.4D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.975600 2 C s 310 -2.507462 12 H s
81 1.943343 3 C px 139 1.619288 5 C px
163 1.605085 6 C s 43 1.379376 2 C s
168 1.379331 6 C px 135 -1.335246 5 C px
83 -1.196026 3 C pz 47 1.178313 2 C s
Vector 242 Occ=0.000000D+00 E= 3.060471D+00
MO Center= 8.8D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.276774 2 C s 300 -3.913604 11 H s
76 -3.347853 3 C s 78 2.629279 3 C py
163 2.317423 6 C s 135 -2.106029 5 C px
48 1.876794 2 C px 350 1.720167 16 H s
136 -1.497204 5 C py 77 -1.478251 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091216D+00
MO Center= -8.8D-02, 4.1D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.701782 2 C s 279 2.420463 10 C s
47 -2.277219 2 C s 196 -2.083337 7 C s
134 -1.885271 5 C s 76 1.764026 3 C s
250 -1.683814 9 C s 78 -1.617110 3 C py
310 1.514882 12 H s 254 1.151944 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134727D+00
MO Center= 6.6D-01, 1.0D+00, 1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.870065 13 H s 350 -4.151911 16 H s
163 3.947651 6 C s 159 -3.237328 6 C s
281 -3.222874 10 C py 196 3.121209 7 C s
250 3.005106 9 C s 279 -3.018704 10 C s
165 -2.802290 6 C py 192 -2.499690 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149505D+00
MO Center= 1.4D+00, 4.7D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.730329 5 C s 330 3.594895 14 H s
225 3.447880 8 C s 283 -3.278826 10 C s
51 3.200325 2 C s 76 -3.108608 3 C s
222 -3.003617 8 C px 47 2.590399 2 C s
163 -2.451213 6 C s 221 2.330822 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196106D+00
MO Center= 1.2D+00, 2.1D-02, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.024687 2 C s 167 -3.853384 6 C s
135 3.709656 5 C px 47 3.585604 2 C s
221 3.483686 8 C s 254 -3.420154 9 C s
139 3.398648 5 C px 279 -3.245121 10 C s
196 3.142036 7 C s 105 -3.093279 4 O s
Vector 247 Occ=0.000000D+00 E= 3.227115D+00
MO Center= 4.5D-01, 3.0D-01, 9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.586063 3 C s 225 2.441035 8 C s
284 -2.447535 10 C px 167 1.929682 6 C s
81 -1.818762 3 C px 283 -1.821190 10 C s
149 1.666508 5 C dxy 227 -1.630582 8 C py
255 -1.539177 9 C px 51 -1.488322 2 C s
Vector 248 Occ=0.000000D+00 E= 3.247725D+00
MO Center= 1.3D+00, 2.5D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.882751 2 C s 47 1.875285 2 C s
300 -1.620329 11 H s 284 -1.566112 10 C px
221 1.529215 8 C s 196 -1.409404 7 C s
80 -1.263624 3 C s 168 1.221222 6 C px
197 1.042725 7 C px 255 -1.042274 9 C px
Vector 249 Occ=0.000000D+00 E= 3.271348D+00
MO Center= 6.8D-01, 6.2D-01, 8.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.520253 6 C s 168 3.217749 6 C px
196 -3.069126 7 C s 254 2.956158 9 C s
105 -2.603205 4 O s 284 -2.540372 10 C px
140 2.322410 5 C py 350 -2.032367 16 H s
255 -1.874579 9 C px 296 1.874404 10 C dyy
Vector 250 Occ=0.000000D+00 E= 3.279558D+00
MO Center= 1.6D+00, 6.2D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.317287 6 C px 196 -2.180007 7 C s
51 1.835075 2 C s 254 1.659293 9 C s
140 1.351556 5 C py 167 1.321699 6 C s
284 -1.244214 10 C px 197 1.183005 7 C px
300 -1.092049 11 H s 255 -1.085483 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303973D+00
MO Center= 3.0D-02, 7.1D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.310943 4 O s 167 -2.807713 6 C s
80 2.738039 3 C s 254 -2.543920 9 C s
168 -2.464771 6 C px 140 -2.408069 5 C py
279 2.364446 10 C s 221 2.128289 8 C s
109 -2.050326 4 O s 227 2.052045 8 C py
Vector 252 Occ=0.000000D+00 E= 3.335699D+00
MO Center= -3.0D-01, -6.7D-02, 5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.855890 2 C s 310 2.532542 12 H s
51 2.508678 2 C s 225 2.375520 8 C s
48 2.268134 2 C px 105 -1.949227 4 O s
139 1.866101 5 C px 167 -1.806216 6 C s
300 -1.664062 11 H s 82 1.562289 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339307D+00
MO Center= 8.9D-02, 3.4D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.108974 4 O s 80 5.801608 3 C s
134 -3.019681 5 C s 254 -3.009765 9 C s
284 2.981721 10 C px 250 2.755820 9 C s
225 -2.319575 8 C s 47 -2.277401 2 C s
255 2.254454 9 C px 136 2.194046 5 C py
Vector 254 Occ=0.000000D+00 E= 3.364381D+00
MO Center= 1.2D+00, 9.2D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.000429 4 O s 51 4.689029 2 C s
134 4.190083 5 C s 279 -3.896302 10 C s
221 -3.185651 8 C s 80 3.141432 3 C s
163 -2.558226 6 C s 250 2.530381 9 C s
252 2.533696 9 C py 281 -2.472063 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383210D+00
MO Center= 1.5D+00, 3.0D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.899139 5 C s 221 -6.536199 8 C s
279 -6.383888 10 C s 250 6.143892 9 C s
225 4.843460 8 C s 163 -4.611953 6 C s
281 -4.206692 10 C py 252 3.652834 9 C py
283 -3.330949 10 C s 135 3.119177 5 C px
Vector 256 Occ=0.000000D+00 E= 3.421577D+00
MO Center= 1.0D+00, 7.2D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.373712 9 C s 105 -3.244332 4 O s
320 2.377682 13 H s 164 2.280357 6 C px
47 2.074888 2 C s 280 -2.076336 10 C px
78 2.063195 3 C py 300 -1.917797 11 H s
169 -1.813340 6 C py 251 -1.794146 9 C px
Vector 257 Occ=0.000000D+00 E= 3.437121D+00
MO Center= -1.7D-01, -2.3D-01, 4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.754254 5 C s 300 -3.145354 11 H s
47 -2.921578 2 C s 43 2.492687 2 C s
225 2.241616 8 C s 51 -2.032402 2 C s
105 -2.021512 4 O s 62 -1.910852 2 C dxy
281 -1.758985 10 C py 283 -1.762630 10 C s
Vector 258 Occ=0.000000D+00 E= 3.463007D+00
MO Center= 1.5D+00, 2.7D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.199033 9 C s 76 -2.332424 3 C s
80 -1.982089 3 C s 134 1.765256 5 C s
139 -1.549825 5 C px 285 1.550090 10 C py
283 -1.506551 10 C s 246 -1.361192 9 C s
256 -1.272297 9 C py 284 -1.214778 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467690D+00
MO Center= 1.8D+00, 2.1D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.301323 9 C s 196 2.114541 7 C s
139 -1.776505 5 C px 135 -1.686082 5 C px
246 -1.631191 9 C s 80 -1.619602 3 C s
138 -1.594042 5 C s 136 1.503820 5 C py
225 -1.436578 8 C s 330 -1.345764 14 H s
Vector 260 Occ=0.000000D+00 E= 3.482650D+00
MO Center= 1.1D+00, 2.0D-01, -4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.944483 5 C px 255 1.850033 9 C px
167 -1.635443 6 C s 139 1.585628 5 C px
226 -1.554524 8 C px 196 -1.458995 7 C s
264 1.398428 9 C dxx 80 1.381204 3 C s
281 -1.370650 10 C py 227 1.303969 8 C py
Vector 261 Occ=0.000000D+00 E= 3.490268D+00
MO Center= 1.1D+00, 4.6D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.497926 8 C s 51 2.134939 2 C s
105 -1.917656 4 O s 134 -1.922945 5 C s
340 -1.492941 15 H s 47 1.422750 2 C s
225 -1.428968 8 C s 78 1.272535 3 C py
22 -0.997010 1 Cl s 217 -0.997693 8 C s
Vector 262 Occ=0.000000D+00 E= 3.498577D+00
MO Center= -6.7D-01, -5.1D-01, 5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.371183 5 C s 250 3.497501 9 C s
51 -3.367805 2 C s 76 2.628057 3 C s
225 2.633817 8 C s 135 2.559586 5 C px
163 -2.531852 6 C s 105 -2.509630 4 O s
279 -2.422576 10 C s 281 -2.306673 10 C py
Vector 263 Occ=0.000000D+00 E= 3.508956D+00
MO Center= 1.5D+00, 2.9D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.194692 9 C s 51 2.448540 2 C s
47 2.128181 2 C s 76 -1.974211 3 C s
80 -1.652697 3 C s 251 -1.641533 9 C px
330 -1.592832 14 H s 164 1.495226 6 C px
246 -1.462402 9 C s 222 1.400195 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541866D+00
MO Center= 5.8D-01, 4.3D-01, 1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.917127 9 C s 76 2.487963 3 C s
80 -2.472257 3 C s 163 -2.374272 6 C s
225 2.044465 8 C s 284 -1.954440 10 C px
105 -1.889373 4 O s 279 -1.510303 10 C s
280 -1.472489 10 C px 136 1.327132 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558042D+00
MO Center= 1.4D+00, 4.4D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.604708 6 C s 250 -4.125193 9 C s
279 3.841358 10 C s 138 -2.892578 5 C s
281 2.807725 10 C py 135 -2.344350 5 C px
225 -2.315143 8 C s 254 2.083254 9 C s
139 -2.040007 5 C px 80 -1.980401 3 C s
Vector 266 Occ=0.000000D+00 E= 3.560821D+00
MO Center= 4.4D-01, 2.7D-01, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.046779 5 C s 78 2.102860 3 C py
76 -2.050727 3 C s 80 1.805426 3 C s
136 -1.751001 5 C py 279 -1.494584 10 C s
281 -1.484442 10 C py 47 1.404195 2 C s
255 1.351048 9 C px 284 1.343906 10 C px
Vector 267 Occ=0.000000D+00 E= 3.586085D+00
MO Center= 9.0D-02, 2.5D-02, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.781076 5 C s 51 2.612547 2 C s
78 2.066555 3 C py 136 -1.706753 5 C py
275 -1.631024 10 C s 192 -1.513563 7 C s
350 1.396590 16 H s 296 -1.309609 10 C dyy
76 -1.293686 3 C s 62 1.278633 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.598806D+00
MO Center= 1.0D+00, 1.2D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.822045 8 C s 134 3.737770 5 C s
279 3.706469 10 C s 221 -3.465692 8 C s
192 -2.817709 7 C s 256 2.636978 9 C py
252 2.213218 9 C py 149 -2.073956 5 C dxy
285 -2.041607 10 C py 76 -1.906486 3 C s
Vector 269 Occ=0.000000D+00 E= 3.618943D+00
MO Center= 9.1D-01, 2.2D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.160527 10 C s 134 -5.616924 5 C s
250 -4.890825 9 C s 275 -3.219763 10 C s
281 3.182793 10 C py 221 2.964854 8 C s
136 2.470311 5 C py 252 -2.448791 9 C py
340 -2.168575 15 H s 246 2.065526 9 C s
Vector 270 Occ=0.000000D+00 E= 3.648126D+00
MO Center= 1.1D+00, 4.6D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.145828 3 C s 221 5.963134 8 C s
192 -4.697472 7 C s 168 -4.080466 6 C px
254 -3.849005 9 C s 340 -3.558166 15 H s
135 3.484417 5 C px 252 -3.382238 9 C py
136 3.364445 5 C py 139 3.003320 5 C px
Vector 271 Occ=0.000000D+00 E= 3.658622D+00
MO Center= 2.0D-01, 6.3D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
79 -1.393191 3 C pz 51 1.369921 2 C s
49 1.304205 2 C py 94 1.301093 3 C dyz
167 -1.252704 6 C s 284 1.136243 10 C px
310 -1.132118 12 H s 81 1.119126 3 C px
64 1.093369 2 C dyy 250 -1.017841 9 C s
Vector 272 Occ=0.000000D+00 E= 3.662632D+00
MO Center= 5.2D-01, 3.2D-02, 1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.137684 10 C s 250 -4.557487 9 C s
134 -4.463358 5 C s 221 3.823432 8 C s
105 3.393086 4 O s 136 3.224509 5 C py
192 -3.162930 7 C s 254 -2.879451 9 C s
78 -2.488840 3 C py 139 2.297266 5 C px
Vector 273 Occ=0.000000D+00 E= 3.670838D+00
MO Center= -3.9D-01, -2.9D-01, 5.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -6.288032 9 C s 47 6.162158 2 C s
279 4.788323 10 C s 51 -4.382625 2 C s
192 -4.009795 7 C s 221 3.998252 8 C s
80 3.702885 3 C s 134 -3.391624 5 C s
254 -3.135335 9 C s 196 2.811314 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678572D+00
MO Center= 1.7D+00, 5.5D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.447556 9 C s 134 -5.231631 5 C s
80 5.064732 3 C s 139 4.268714 5 C px
225 3.425328 8 C s 138 3.310413 5 C s
283 -2.658816 10 C s 163 2.630152 6 C s
192 -2.556063 7 C s 164 -2.144053 6 C px
Vector 275 Occ=0.000000D+00 E= 3.693396D+00
MO Center= 5.7D-01, 2.9D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.183252 3 C s 250 5.146008 9 C s
279 -4.109835 10 C s 135 3.992256 5 C px
221 -3.400004 8 C s 163 -2.946048 6 C s
280 -2.792878 10 C px 51 -2.588799 2 C s
251 -2.143600 9 C px 77 1.804987 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731354D+00
MO Center= 1.4D+00, -5.1D-02, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.078614 3 C s 47 2.560493 2 C s
138 2.274979 5 C s 279 -2.212290 10 C s
196 -1.798823 7 C s 254 -1.713038 9 C s
49 1.659725 2 C py 192 1.656892 7 C s
135 1.519527 5 C px 51 -1.477224 2 C s
Vector 277 Occ=0.000000D+00 E= 3.734251D+00
MO Center= 1.2D+00, 2.0D-01, -7.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.951518 10 C s 136 5.816444 5 C py
134 -4.376495 5 C s 78 -3.924422 3 C py
47 -3.562633 2 C s 105 3.098754 4 O s
149 -2.461899 5 C dxy 163 -2.064546 6 C s
281 2.019841 10 C py 164 1.959828 6 C px
Vector 278 Occ=0.000000D+00 E= 3.749762D+00
MO Center= 1.1D+00, 2.3D-01, -3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.230038 10 C s 254 1.805680 9 C s
80 -1.772647 3 C s 136 1.738771 5 C py
139 -1.458321 5 C px 310 -1.399035 12 H s
192 -1.356268 7 C s 134 1.216320 5 C s
47 -1.147909 2 C s 320 1.133490 13 H s
Vector 279 Occ=0.000000D+00 E= 3.768115D+00
MO Center= 3.3D-01, 1.3D-01, 2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.706832 10 C s 250 -4.404361 9 C s
51 4.133677 2 C s 192 -3.801318 7 C s
136 3.377666 5 C py 138 -3.327200 5 C s
196 3.083646 7 C s 135 -2.989410 5 C px
281 2.689053 10 C py 80 -2.640947 3 C s
Vector 280 Occ=0.000000D+00 E= 3.773630D+00
MO Center= 1.3D+00, 7.5D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.933621 6 C s 192 -3.315701 7 C s
221 2.022334 8 C s 136 -2.006126 5 C py
134 -1.742326 5 C s 250 -1.520023 9 C s
51 1.405174 2 C s 94 -1.282532 3 C dyz
76 1.105586 3 C s 152 1.097453 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806130D+00
MO Center= 1.2D+00, 8.9D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.589970 7 C s 254 -3.347885 9 C s
196 2.804531 7 C s 77 -2.361811 3 C px
135 -2.179460 5 C px 340 -1.984380 15 H s
267 1.948945 9 C dyy 279 1.834809 10 C s
221 -1.793212 8 C s 76 -1.719058 3 C s
Vector 282 Occ=0.000000D+00 E= 3.817785D+00
MO Center= 1.4D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.475966 7 C s 221 -4.187418 8 C s
279 -3.321362 10 C s 227 -3.116787 8 C py
250 3.022525 9 C s 255 -2.701311 9 C px
196 2.614657 7 C s 76 -2.565908 3 C s
222 2.460070 8 C px 136 -2.439145 5 C py
Vector 283 Occ=0.000000D+00 E= 3.825665D+00
MO Center= 1.2D+00, 6.2D-01, -8.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.447836 6 C s 192 -7.258979 7 C s
250 -5.881065 9 C s 134 -5.588746 5 C s
221 4.821085 8 C s 136 -4.265044 5 C py
279 3.483408 10 C s 165 -3.382910 6 C py
135 -3.267089 5 C px 254 2.898239 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848066D+00
MO Center= 1.4D+00, 4.7D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.853803 5 C s 192 6.529538 7 C s
221 -5.328338 8 C s 163 -5.070916 6 C s
227 3.710572 8 C py 279 -3.424230 10 C s
194 -3.051388 7 C py 223 -2.995410 8 C py
281 -2.935224 10 C py 168 -2.701680 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868815D+00
MO Center= 1.2D+00, 7.0D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.497667 7 C s 163 -8.906243 6 C s
279 -8.560838 10 C s 221 -7.950725 8 C s
134 7.620219 5 C s 250 6.600932 9 C s
135 5.674337 5 C px 281 -4.028722 10 C py
194 -3.433612 7 C py 165 3.177384 6 C py
Vector 286 Occ=0.000000D+00 E= 3.873747D+00
MO Center= 3.9D-01, 5.0D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.111190 7 C s 279 -9.359194 10 C s
51 7.576726 2 C s 250 7.481466 9 C s
221 -6.388632 8 C s 163 -6.137194 6 C s
225 -5.489807 8 C s 134 5.318696 5 C s
135 4.629975 5 C px 164 -3.690303 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915348D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.485313 8 C s 76 4.353708 3 C s
135 4.059207 5 C px 254 -3.812586 9 C s
192 3.620118 7 C s 250 3.488603 9 C s
163 -2.956856 6 C s 275 2.934716 10 C s
279 -2.937953 10 C s 77 2.755078 3 C px
Vector 288 Occ=0.000000D+00 E= 3.927079D+00
MO Center= 1.2D+00, 3.9D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.621855 8 C s 163 -3.484277 6 C s
135 3.338313 5 C px 192 3.022991 7 C s
196 2.847479 7 C s 51 2.822867 2 C s
254 -2.744821 9 C s 76 2.708168 3 C s
279 -2.706181 10 C s 250 2.558220 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950347D+00
MO Center= 9.3D-01, 5.3D-01, -8.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.222393 7 C s 163 -4.249005 6 C s
254 -3.263501 9 C s 192 3.219096 7 C s
76 2.937626 3 C s 47 -2.382777 2 C s
236 -2.161864 8 C dxy 105 2.030649 4 O s
225 -2.016361 8 C s 135 1.997077 5 C px
Vector 290 Occ=0.000000D+00 E= 4.000022D+00
MO Center= 6.5D-01, 3.6D-01, 5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.677135 10 C dyy 350 -4.240593 16 H s
135 -3.611825 5 C px 149 3.268494 5 C dxy
51 -3.096954 2 C s 225 -3.064248 8 C s
340 2.941886 15 H s 265 2.768589 9 C dxy
91 2.729721 3 C dxy 267 -2.515140 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.020678D+00
MO Center= 1.0D-01, 3.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.051763 8 C s 196 4.034345 7 C s
168 -3.977912 6 C px 265 3.889189 9 C dxy
279 -3.793728 10 C s 135 3.717523 5 C px
294 3.620794 10 C dxy 350 -3.379040 16 H s
340 3.238938 15 H s 134 2.960081 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056291D+00
MO Center= -5.2D-01, -9.1D-01, 9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.373505 3 C px 105 2.209237 4 O s
254 -2.200425 9 C s 135 2.021444 5 C px
80 1.989094 3 C s 139 1.974898 5 C px
167 -1.973051 6 C s 255 1.510034 9 C px
284 1.490581 10 C px 81 1.422931 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102509D+00
MO Center= 2.0D+00, -4.2D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.988504 3 C s 294 -2.801601 10 C dxy
192 2.710899 7 C s 265 -2.117962 9 C dxy
254 -1.928739 9 C s 51 -1.911680 2 C s
138 1.866499 5 C s 284 1.873480 10 C px
151 -1.786702 5 C dyy 163 -1.706156 6 C s
Vector 294 Occ=0.000000D+00 E= 4.116946D+00
MO Center= 1.2D+00, 3.0D-02, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.361017 9 C dxy 196 3.111049 7 C s
168 -2.668236 6 C px 254 -2.480865 9 C s
294 2.484944 10 C dxy 167 -2.407171 6 C s
284 2.172655 10 C px 178 -2.046427 6 C dxy
192 -1.983005 7 C s 140 -1.905431 5 C py
Vector 295 Occ=0.000000D+00 E= 4.125180D+00
MO Center= 1.3D+00, 3.2D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.368084 8 C py 168 -3.915101 6 C px
283 3.923489 10 C s 136 3.675706 5 C py
294 -3.529440 10 C dxy 149 3.351600 5 C dxy
197 -3.241396 7 C px 255 3.241517 9 C px
51 -3.209838 2 C s 284 3.041130 10 C px
Vector 296 Occ=0.000000D+00 E= 4.150057D+00
MO Center= 6.3D-01, -3.3D-01, 2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.469289 9 C s 80 3.370856 3 C s
134 -2.941667 5 C s 76 2.801491 3 C s
51 -2.614252 2 C s 138 1.566850 5 C s
77 1.554467 3 C px 265 1.445154 9 C dxy
140 -1.424516 5 C py 284 1.400811 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158877D+00
MO Center= 2.1D+00, -4.2D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.738882 3 C s 80 1.665516 3 C s
254 -1.506808 9 C s 250 1.208451 9 C s
192 1.158788 7 C s 134 -1.150786 5 C s
51 -1.020265 2 C s 284 0.993364 10 C px
225 -0.896205 8 C s 279 -0.764660 10 C s
Vector 298 Occ=0.000000D+00 E= 4.169930D+00
MO Center= 9.8D-01, 1.9D+00, 4.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.716946 3 C s 254 -1.536634 9 C s
51 -1.416273 2 C s 76 1.249685 3 C s
168 -1.254069 6 C px 192 1.240756 7 C s
221 -1.188505 8 C s 134 -1.096155 5 C s
225 1.048283 8 C s 139 1.016685 5 C px
Vector 299 Occ=0.000000D+00 E= 4.190250D+00
MO Center= -5.0D-01, -1.1D-01, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.902356 5 C s 279 -5.877176 10 C s
51 4.501183 2 C s 76 -4.002476 3 C s
163 -2.632745 6 C s 281 -2.337934 10 C py
275 2.317167 10 C s 192 2.196582 7 C s
130 -2.103627 5 C s 80 -1.858036 3 C s
Vector 300 Occ=0.000000D+00 E= 4.222065D+00
MO Center= -1.1D+00, -6.5D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.399948 5 C s 279 -3.361032 10 C s
76 -2.579176 3 C s 192 2.326071 7 C s
275 1.847609 10 C s 221 -1.836421 8 C s
130 -1.766781 5 C s 250 1.678334 9 C s
91 1.582172 3 C dxy 136 -1.480304 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235704D+00
MO Center= 1.5D+00, 5.3D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.011235 8 C s 196 -3.789652 7 C s
51 3.770111 2 C s 330 -3.670290 14 H s
235 3.614035 8 C dxx 217 3.336967 8 C s
149 -2.377129 5 C dxy 225 2.361529 8 C s
267 -2.208754 9 C dyy 279 2.204864 10 C s
Vector 302 Occ=0.000000D+00 E= 4.247127D+00
MO Center= 1.4D+00, 1.2D-01, -1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.819092 6 C s 250 -4.183508 9 C s
265 -3.429256 9 C dxy 340 -3.308250 15 H s
134 -2.907195 5 C s 246 2.537623 9 C s
51 2.324697 2 C s 149 2.237889 5 C dxy
221 2.136992 8 C s 159 -2.063383 6 C s
Vector 303 Occ=0.000000D+00 E= 4.247547D+00
MO Center= 2.3D-01, 2.4D-01, 2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.405547 7 C s 221 -4.331760 8 C s
279 -3.401657 10 C s 225 3.285392 8 C s
254 -3.008237 9 C s 217 2.844515 8 C s
149 2.633040 5 C dxy 168 -2.376181 6 C px
235 2.336189 8 C dxx 246 -2.317289 9 C s
Vector 304 Occ=0.000000D+00 E= 4.272800D+00
MO Center= 6.9D-01, 9.9D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.443474 13 H s 163 3.130802 6 C s
51 2.694333 2 C s 180 -2.680588 6 C dyy
159 -2.662188 6 C s 76 -2.570644 3 C s
148 2.459107 5 C dxx 47 2.424807 2 C s
178 2.411255 6 C dxy 265 2.092169 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291551D+00
MO Center= 8.5D-01, 1.5D-01, 7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.535871 10 C s 134 7.899573 5 C s
250 6.095072 9 C s 51 -3.778957 2 C s
163 -3.684262 6 C s 130 -3.339061 5 C s
139 -2.947207 5 C px 296 2.852988 10 C dyy
148 -2.763446 5 C dxx 221 -2.692766 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333584D+00
MO Center= -5.4D-02, -4.9D-01, 6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.024455 10 C s 250 -3.573797 9 C s
47 2.591451 2 C s 254 2.566069 9 C s
51 2.519106 2 C s 221 2.471538 8 C s
225 -2.296808 8 C s 275 -2.203742 10 C s
296 -2.188281 10 C dyy 350 2.069753 16 H s
Vector 307 Occ=0.000000D+00 E= 4.351752D+00
MO Center= 1.5D+00, 4.1D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.344494 9 C s 279 -6.201267 10 C s
192 3.700883 7 C s 196 -3.425500 7 C s
148 3.233280 5 C dxx 221 -3.148970 8 C s
164 -2.792116 6 C px 320 2.666696 13 H s
251 -2.524745 9 C px 168 2.444430 6 C px
Vector 308 Occ=0.000000D+00 E= 4.368574D+00
MO Center= 9.5D-01, 1.7D-01, 6.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.340130 8 C s 250 5.803961 9 C s
279 -4.882353 10 C s 196 -4.807898 7 C s
350 -4.640766 16 H s 192 4.603310 7 C s
275 4.124193 10 C s 296 3.800491 10 C dyy
159 3.665216 6 C s 246 -3.607319 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423294D+00
MO Center= 3.0D+00, 4.1D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.529233 8 C s 250 -4.797440 9 C s
223 -4.486027 8 C py 252 -4.186053 9 C py
225 -3.107553 8 C s 283 3.105133 10 C s
227 2.939096 8 C py 281 2.953177 10 C py
265 2.928539 9 C dxy 255 2.876437 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487285D+00
MO Center= 1.5D+00, -2.5D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.822157 9 C s 196 3.561691 7 C s
246 -3.421551 9 C s 238 2.874356 8 C dyy
275 2.847144 10 C s 264 -2.762059 9 C dxx
254 -2.671426 9 C s 134 -2.569119 5 C s
217 2.367309 8 C s 280 -2.327577 10 C px
Vector 311 Occ=0.000000D+00 E= 4.520714D+00
MO Center= 1.3D+00, 4.6D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.260509 5 C py 280 -6.085864 10 C px
223 -5.004738 8 C py 227 5.008512 8 C py
163 -4.727254 6 C s 164 4.378943 6 C px
168 -4.385907 6 C px 251 -4.371471 9 C px
165 4.242327 6 C py 197 -3.920122 7 C px
Vector 312 Occ=0.000000D+00 E= 4.548434D+00
MO Center= 1.4D+00, 2.9D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.529355 10 C dxy 350 -6.516195 16 H s
265 5.983920 9 C dxy 340 5.914339 15 H s
196 -4.952423 7 C s 279 4.882465 10 C s
254 4.533436 9 C s 296 4.458335 10 C dyy
192 4.219995 7 C s 250 -3.602706 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627706D+00
MO Center= 1.1D+00, 3.8D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.047856 5 C s 151 -5.549193 5 C dyy
340 5.155537 15 H s 246 -4.510861 9 C s
163 -4.217588 6 C s 130 -4.158829 5 C s
267 -4.149557 9 C dyy 275 4.064773 10 C s
178 3.889796 6 C dxy 293 3.902903 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709325D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.703965 1 Cl s 51 -6.776827 2 C s
5 6.148948 1 Cl s 32 -4.396001 1 Cl dxx
35 -4.357313 1 Cl dyy 37 -4.346066 1 Cl dzz
4 -3.593597 1 Cl s 26 -3.054192 1 Cl dxx
29 -3.061624 1 Cl dyy 31 -3.057869 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.717278D+00
MO Center= 4.1D-01, 3.8D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.452721 3 C s 51 4.603258 2 C s
80 -4.582021 3 C s 178 4.121796 6 C dxy
330 -4.026161 14 H s 320 3.980360 13 H s
254 3.929464 9 C s 163 -3.871207 6 C s
148 3.760191 5 C dxx 225 -3.542819 8 C s
Vector 316 Occ=0.000000D+00 E= 4.842434D+00
MO Center= 1.9D+00, -5.5D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.345804 5 C px 250 3.216788 9 C s
80 2.860303 3 C s 320 2.756833 13 H s
178 2.655838 6 C dxy 138 2.619803 5 C s
163 -2.314154 6 C s 254 -2.153824 9 C s
196 -1.958237 7 C s 225 1.817125 8 C s
Vector 317 Occ=0.000000D+00 E= 4.866485D+00
MO Center= -2.4D-01, -3.0D-01, 6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.868724 2 C s 279 2.888368 10 C s
294 2.501703 10 C dxy 350 -2.386891 16 H s
167 -2.262570 6 C s 192 -2.219020 7 C s
330 2.177938 14 H s 163 2.006266 6 C s
22 -1.929448 1 Cl s 81 1.765268 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989323D+00
MO Center= 1.5D+00, 6.8D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.795616 2 C s 134 -3.236890 5 C s
139 2.651597 5 C px 178 -2.605437 6 C dxy
151 2.462593 5 C dyy 254 -2.208219 9 C s
167 -2.081564 6 C s 225 2.076205 8 C s
279 2.003895 10 C s 221 1.870557 8 C s
Vector 319 Occ=0.000000D+00 E= 5.110732D+00
MO Center= 8.3D-01, 3.6D-01, -2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.900992 5 C s 80 3.852321 3 C s
139 3.610602 5 C px 225 3.397089 8 C s
196 -3.307133 7 C s 254 -2.415361 9 C s
51 -2.139977 2 C s 131 -1.903640 5 C px
285 -1.573350 10 C py 169 1.443878 6 C py
Vector 320 Occ=0.000000D+00 E= 5.209702D+00
MO Center= -1.5D+00, 2.4D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.355893 3 C pz 139 1.361402 5 C px
51 1.271353 2 C s 80 1.182253 3 C s
91 1.160781 3 C dxy 53 1.107370 2 C py
81 1.073322 3 C px 104 1.045054 4 O pz
196 -0.992325 7 C s 57 0.922071 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.225179D+00
MO Center= 8.3D-01, 1.5D+00, -3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.726201 8 C s 168 2.578269 6 C px
254 2.301542 9 C s 140 1.896516 5 C py
226 1.887396 8 C px 167 1.769179 6 C s
189 -1.416069 7 C px 80 -1.388187 3 C s
322 1.300343 13 H s 139 -1.229093 5 C px
Vector 322 Occ=0.000000D+00 E= 5.243482D+00
MO Center= 2.1D+00, 2.7D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.855883 5 C dxy 267 1.786077 9 C dyy
350 1.575717 16 H s 161 1.450571 6 C py
132 1.412941 5 C py 217 -1.416054 8 C s
218 1.361013 8 C px 246 1.350826 9 C s
277 1.342346 10 C py 294 -1.294143 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262289D+00
MO Center= -7.4D-01, 7.1D-01, 6.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.082139 2 C s 225 1.731042 8 C s
283 -1.594263 10 C s 80 -1.381540 3 C s
149 -1.379192 5 C dxy 280 1.298458 10 C px
136 -1.232491 5 C py 91 -1.221346 3 C dxy
250 -1.215623 9 C s 284 -1.165176 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321094D+00
MO Center= 1.7D+00, -8.4D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.276429 9 C dxy 294 3.250123 10 C dxy
296 2.820785 10 C dyy 340 2.662696 15 H s
350 -2.654054 16 H s 267 -2.528154 9 C dyy
246 -2.398624 9 C s 275 2.336749 10 C s
76 -2.102345 3 C s 196 -2.041843 7 C s
Vector 325 Occ=0.000000D+00 E= 5.373313D+00
MO Center= 1.5D+00, 5.1D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.833642 5 C dxy 276 -2.415480 10 C px
51 -2.367677 2 C s 227 2.334161 8 C py
247 -2.179233 9 C px 219 -2.165395 8 C py
132 2.132278 5 C py 283 2.102714 10 C s
236 1.958034 8 C dxy 255 1.816956 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552478D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.642493 5 C dxy 47 -3.221134 2 C s
135 -3.045309 5 C px 77 -2.912539 3 C px
167 -2.574630 6 C s 196 2.123915 7 C s
51 2.076428 2 C s 138 -1.996226 5 C s
296 1.962478 10 C dyy 91 1.903452 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.382410D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.551834 3 C dxy 73 2.073628 3 C px
74 -1.975095 3 C py 151 1.892372 5 C dyy
103 -1.878028 4 O py 163 1.855933 6 C s
294 1.707290 10 C dxy 72 -1.523874 3 C s
93 -1.502552 3 C dyy 102 1.470477 4 O px
Vector 328 Occ=0.000000D+00 E= 6.957542D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.526029 2 C s 196 1.368113 7 C s
225 -1.323954 8 C s 284 1.292884 10 C px
115 1.259388 4 O dxz 167 -1.056982 6 C s
117 0.859841 4 O dyz 138 -0.793602 5 C s
283 0.778590 10 C s 255 0.732081 9 C px
Vector 329 Occ=0.000000D+00 E= 7.022852D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.848621 2 C s 139 1.319931 5 C px
91 -1.301361 3 C dxy 196 -1.255587 7 C s
138 1.116515 5 C s 283 -1.081908 10 C s
47 -1.069960 2 C s 80 1.048772 3 C s
254 -1.027678 9 C s 169 1.021841 6 C py
Vector 330 Occ=0.000000D+00 E= 7.193475D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.415814 4 O dyz 115 -1.161938 4 O dxz
123 -1.045912 4 O dyz 134 -0.861459 5 C s
121 0.854454 4 O dxz 136 0.808182 5 C py
94 -0.662420 3 C dyz 279 0.571337 10 C s
92 0.550656 3 C dxz 135 0.550163 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409255D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.589184 5 C dxy 80 1.366958 3 C s
91 1.319364 3 C dxy 279 -1.255439 10 C s
93 1.230845 3 C dyy 138 1.213378 5 C s
47 1.109577 2 C s 105 -1.110954 4 O s
106 -1.108951 4 O px 94 -1.084909 3 C dyz
Vector 332 Occ=0.000000D+00 E= 7.463446D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.341277 4 O s 134 -3.055663 5 C s
47 -2.930471 2 C s 78 -2.899854 3 C py
279 2.866457 10 C s 51 -2.493914 2 C s
90 -2.503312 3 C dxx 107 -2.414519 4 O py
93 -2.174796 3 C dyy 76 1.915228 3 C s
Vector 333 Occ=0.000000D+00 E= 8.748354D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.575193 9 C s 275 3.270863 10 C s
217 2.986550 8 C s 130 2.793250 5 C s
159 2.501084 6 C s 188 2.431066 7 C s
279 2.368214 10 C s 250 2.281948 9 C s
134 2.210400 5 C s 80 -2.195534 3 C s
Vector 334 Occ=0.000000D+00 E= 8.871681D+00
MO Center= 1.8D+00, 8.1D-01, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.134483 7 C s 159 3.612137 6 C s
275 -3.299326 10 C s 163 3.081518 6 C s
250 -2.959670 9 C s 246 -2.855018 9 C s
192 2.124516 7 C s 279 -1.879791 10 C s
176 -1.764554 6 C dzz 174 -1.749879 6 C dyy
Vector 335 Occ=0.000000D+00 E= 8.874174D+00
MO Center= 9.1D-01, 4.1D-01, -1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.153240 5 C s 47 -3.702305 2 C s
134 3.329362 5 C s 217 -3.203825 8 C s
221 -3.039920 8 C s 76 2.573555 3 C s
43 -2.209614 2 C s 188 -2.116851 7 C s
72 1.956138 3 C s 147 -1.958619 5 C dzz
Vector 336 Occ=0.000000D+00 E= 8.900259D+00
MO Center= -1.0D+00, -5.3D-01, 8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.578334 2 C s 43 5.308467 2 C s
55 -2.940321 2 C dxx 58 -2.925007 2 C dyy
60 -2.935591 2 C dzz 61 -2.742695 2 C dxx
66 -2.750119 2 C dzz 64 -2.704776 2 C dyy
254 2.029607 9 C s 196 -1.972696 7 C s
Vector 337 Occ=0.000000D+00 E= 8.985460D+00
MO Center= -5.2D-01, 5.4D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.011680 3 C s 72 5.520099 3 C s
87 -2.821800 3 C dyy 89 -2.801882 3 C dzz
84 -2.784512 3 C dxx 93 -2.629427 3 C dyy
90 -2.393289 3 C dxx 95 -2.374180 3 C dzz
51 -2.203530 2 C s 275 -1.810606 10 C s
Vector 338 Occ=0.000000D+00 E= 9.097468D+00
MO Center= 1.6D+00, 4.9D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.814155 7 C s 279 -6.512816 10 C s
192 -4.545654 7 C s 225 -4.347115 8 C s
134 4.092872 5 C s 188 -3.367313 7 C s
250 3.268522 9 C s 76 -3.223765 3 C s
254 -3.084675 9 C s 275 -3.001080 10 C s
Vector 339 Occ=0.000000D+00 E= 9.116987D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.907296 8 C s 250 5.430198 9 C s
221 -5.119424 8 C s 163 4.895986 6 C s
254 -4.795266 9 C s 134 -4.488952 5 C s
283 -3.630245 10 C s 167 -3.340316 6 C s
139 3.004960 5 C px 159 2.934306 6 C s
Vector 340 Occ=0.000000D+00 E= 9.220840D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.982875 7 C s 163 6.502922 6 C s
221 6.056394 8 C s 134 -5.788821 5 C s
250 -5.698089 9 C s 279 5.478149 10 C s
196 3.705711 7 C s 225 -3.657654 8 C s
188 -2.887126 7 C s 51 2.583795 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446230D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.454440 1 Cl s 5 4.841301 1 Cl s
3 -3.142776 1 Cl s 26 -2.642364 1 Cl dxx
29 -2.642598 1 Cl dyy 31 -2.641701 1 Cl dzz
51 -2.609997 2 C s 32 -2.125633 1 Cl dxx
35 -2.123168 1 Cl dyy 37 -2.124239 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793838D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.579683 4 O s 105 7.323079 4 O s
113 -3.320514 4 O dxx 116 -3.321515 4 O dyy
118 -3.316894 4 O dzz 124 -2.831090 4 O dzz
119 -2.791745 4 O dxx 122 -2.772778 4 O dyy
80 2.719030 3 C s 51 2.232207 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609747D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.694582 1 Cl py 8 2.672457 1 Cl py
12 -2.016401 1 Cl pz 9 -1.999984 1 Cl pz
14 -1.918602 1 Cl py 196 1.639403 7 C s
284 1.484524 10 C px 80 1.466458 3 C s
15 1.437868 1 Cl pz 254 -1.319092 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620896D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.808394 1 Cl px 7 2.788039 1 Cl px
13 -2.014977 1 Cl px 12 -1.933476 1 Cl pz
9 -1.919796 1 Cl pz 15 1.391544 1 Cl pz
284 -1.235193 10 C px 283 -1.170207 10 C s
196 -1.152396 7 C s 255 -1.153896 9 C px
Vector 345 Occ=0.000000D+00 E= 2.727518D+01
MO Center= -2.4D+00, -1.8D+00, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.021349 2 C s 8 -2.144107 1 Cl py
11 -2.138456 1 Cl py 9 -2.111495 1 Cl pz
12 -2.105651 1 Cl pz 7 -1.928094 1 Cl px
10 -1.923354 1 Cl px 14 1.672303 1 Cl py
15 1.650209 1 Cl pz 13 1.499263 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458532D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.400071 7 C s 254 3.111367 9 C s
279 3.065403 10 C s 196 -2.967122 7 C s
47 2.881747 2 C s 192 2.848823 7 C s
80 -2.799471 3 C s 246 2.800246 9 C s
184 -2.313403 7 C s 159 2.252444 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526196D+01
MO Center= -1.0D+00, -5.5D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.825380 2 C s 43 4.681049 2 C s
39 -4.176666 2 C s 61 -3.007057 2 C dxx
64 -2.984095 2 C dyy 66 -2.978140 2 C dzz
196 -2.702516 7 C s 225 2.712078 8 C s
60 -2.573678 2 C dzz 55 -2.551716 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569416D+01
MO Center= 1.6D+00, 7.4D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.057465 3 C s 221 -5.029272 8 C s
225 3.829133 8 C s 217 -3.373797 8 C s
163 3.224818 6 C s 47 -2.849242 2 C s
192 2.643530 7 C s 213 2.574557 8 C s
159 2.546330 6 C s 188 2.349267 7 C s
Vector 349 Occ=0.000000D+00 E= 3.583984D+01
MO Center= 1.9D+00, 6.8D-01, -3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.386120 9 C s 196 6.344442 7 C s
254 -4.837287 9 C s 192 -4.753238 7 C s
188 -3.923196 7 C s 140 -3.762632 5 C py
168 -3.352750 6 C px 279 -3.363328 10 C s
76 2.780361 3 C s 163 2.790922 6 C s
Vector 350 Occ=0.000000D+00 E= 3.593384D+01
MO Center= 1.2D+00, 3.2D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.412533 7 C s 225 -6.184953 8 C s
279 -5.761309 10 C s 221 4.349440 8 C s
76 -4.203084 3 C s 163 3.488373 6 C s
275 -3.451078 10 C s 138 -3.360135 5 C s
159 3.212470 6 C s 283 3.141721 10 C s
Vector 351 Occ=0.000000D+00 E= 3.613801D+01
MO Center= 6.7D-01, 7.3D-01, -4.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.100202 8 C s 221 -4.968103 8 C s
163 4.436615 6 C s 76 -4.339755 3 C s
250 4.164728 9 C s 254 -3.929507 9 C s
283 -3.886229 10 C s 72 -3.666002 3 C s
134 -3.348064 5 C s 80 3.222964 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625258D+01
MO Center= 6.7D-01, 2.2D-01, -1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.658537 5 C s 225 -4.368044 8 C s
76 -4.175178 3 C s 130 4.027601 5 C s
275 3.530931 10 C s 126 -3.157979 5 C s
151 -2.790278 5 C dyy 250 -2.237326 9 C s
271 -2.174542 10 C s 168 2.055664 6 C px
Vector 353 Occ=0.000000D+00 E= 3.651357D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.238407 6 C s 134 -5.518241 5 C s
192 -5.496370 7 C s 279 5.203028 10 C s
221 5.089290 8 C s 250 -5.067291 9 C s
76 4.032145 3 C s 196 3.454065 7 C s
225 -3.333490 8 C s 275 3.177522 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750930D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.403232 4 O s 101 5.179575 4 O s
97 -4.359292 4 O s 80 3.100745 3 C s
96 2.717254 4 O s 124 -2.586362 4 O dzz
119 -2.564027 4 O dxx 122 -2.554756 4 O dyy
51 2.485318 2 C s 113 -2.369513 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212352D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766743 1 Cl s
1 -1.555302 1 Cl s 6 1.226171 1 Cl s
5 1.081710 1 Cl s 4 0.775801 1 Cl s
26 -0.624837 1 Cl dxx 29 -0.624865 1 Cl dyy
31 -0.624658 1 Cl dzz 51 -0.609574 2 C s
center of mass
--------------
x = -0.11249415 y = 0.00482433 z = -0.02632618
moments of inertia (a.u.)
------------------
1111.256435067489 -698.676070144740 320.836924254211
-698.676070144740 2333.397700072313 4.426537312606
320.836924254211 4.426537312606 3170.465265312701
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.851369 -0.107349 -0.107349 -1.636671
1 0 1 0 -2.872946 -1.664622 -1.664622 0.456297
1 0 0 1 0.985412 0.602002 0.602002 -0.218591
2 2 0 0 -77.115554 -612.498760 -612.498760 1147.881966
2 1 1 0 -12.757976 -177.787204 -177.787204 342.816433
2 1 0 1 2.009339 91.854101 91.854101 -181.698862
2 0 2 0 -70.020953 -288.547615 -288.547615 507.074277
2 0 1 1 1.630691 4.032522 4.032522 -6.434352
2 0 0 2 -52.520962 -66.809335 -66.809335 81.097708
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.520822 -3.399453 -0.340694 -0.000248 -0.000437 -0.000343
2 C -2.982273 -1.381045 2.032094 0.000976 0.001721 0.000172
3 C -1.877610 1.020015 0.835008 -0.001037 -0.000611 0.000587
4 O -3.281714 2.860468 0.727770 -0.000131 0.000165 0.000020
5 C 0.786789 1.016979 0.079103 0.000566 -0.000297 -0.000231
6 C 2.092622 3.340218 -0.166375 -0.001079 -0.000339 0.000134
7 C 4.637333 3.575980 -0.900791 0.000467 0.000617 0.000006
8 C 5.830471 1.227154 -1.301659 0.000149 -0.000397 -0.000095
9 C 4.673407 -1.129084 -0.913142 0.001260 -0.000625 -0.000148
10 C 2.142482 -1.249939 -0.252883 -0.000575 0.000758 0.000255
11 H -1.589137 -2.573048 2.941712 0.000115 -0.000248 -0.000206
12 H -4.476169 -0.847526 3.328020 -0.000214 -0.000196 -0.000053
13 H 1.004913 5.013694 0.319747 -0.000193 0.000172 -0.000036
14 H 7.773547 1.187396 -1.994207 0.000306 -0.000138 0.000081
15 H 5.719223 -2.870489 -1.218786 -0.000306 0.000154 -0.000268
16 H 1.219322 -3.068441 -0.093578 -0.000056 -0.000301 0.000124
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 69.68 |
----------------------------------------
| WALL | 0.04 | 69.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -844.00562492 -4.3D-05 0.00112 0.00027 0.01356 0.04498 3241.7
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 1.83856 0.00060
2 Stretch 2 3 1.53538 -0.00112
3 Stretch 2 11 1.08308 0.00013
4 Stretch 2 12 1.08395 0.00007
5 Stretch 3 4 1.22631 0.00021
6 Stretch 3 5 1.46558 0.00057
7 Stretch 5 6 1.41627 -0.00023
8 Stretch 5 10 1.40875 0.00011
9 Stretch 6 7 1.40710 0.00099
10 Stretch 6 13 1.08706 0.00023
11 Stretch 7 8 1.41016 0.00075
12 Stretch 8 9 1.40423 -0.00002
13 Stretch 8 14 1.09179 0.00026
14 Stretch 9 10 1.38561 0.00091
15 Stretch 9 15 1.08702 -0.00025
16 Stretch 10 16 1.08249 0.00030
17 Bend 1 2 3 111.56648 0.00006
18 Bend 1 2 11 105.46183 -0.00012
19 Bend 1 2 12 105.09529 -0.00012
20 Bend 2 3 4 116.46399 0.00018
21 Bend 2 3 5 118.55315 -0.00038
22 Bend 3 2 11 113.96430 -0.00003
23 Bend 3 2 12 108.85380 0.00018
24 Bend 3 5 6 119.56897 -0.00009
25 Bend 3 5 10 121.66034 -0.00003
26 Bend 4 3 5 124.82948 0.00020
27 Bend 5 6 7 124.69680 -0.00003
28 Bend 5 6 13 115.28400 -0.00001
29 Bend 5 10 9 118.97142 0.00029
30 Bend 5 10 16 121.16246 -0.00012
31 Bend 6 5 10 118.63824 0.00012
32 Bend 6 7 8 113.07174 -0.00004
33 Bend 7 6 13 119.99041 0.00004
34 Bend 7 8 9 124.42970 -0.00017
35 Bend 7 8 14 119.28480 0.00016
36 Bend 8 9 10 119.95816 -0.00017
37 Bend 8 9 15 120.59480 0.00014
38 Bend 9 8 14 116.27535 0.00001
39 Bend 9 10 16 119.79346 -0.00018
40 Bend 10 9 15 119.37315 0.00003
41 Bend 11 2 12 111.52677 0.00002
42 Torsion 1 2 3 4 89.83902 0.00004
43 Torsion 1 2 3 5 -94.44336 0.00004
44 Torsion 2 3 5 6 -157.55295 -0.00000
45 Torsion 2 3 5 10 18.20554 -0.00003
46 Torsion 3 5 6 7 -179.36295 -0.00010
47 Torsion 3 5 6 13 2.59762 -0.00006
48 Torsion 3 5 10 9 -178.54076 0.00002
49 Torsion 3 5 10 16 4.56571 0.00002
50 Torsion 4 3 2 11 -150.86052 -0.00010
51 Torsion 4 3 2 12 -25.68408 0.00005
52 Torsion 4 3 5 6 17.77591 -0.00001
53 Torsion 4 3 5 10 -166.46560 -0.00004
54 Torsion 5 3 2 11 24.85710 -0.00010
55 Torsion 5 3 2 12 150.03354 0.00004
56 Torsion 5 6 7 8 -2.01966 0.00006
57 Torsion 5 10 9 8 -1.57421 0.00005
58 Torsion 5 10 9 15 -178.46746 0.00007
59 Torsion 6 5 10 9 -2.74402 -0.00002
60 Torsion 6 5 10 16 -179.63755 -0.00002
61 Torsion 6 7 8 9 -2.67161 -0.00001
62 Torsion 6 7 8 14 176.12380 -0.00000
63 Torsion 7 6 5 10 4.75032 -0.00006
64 Torsion 7 8 9 10 4.54945 -0.00007
65 Torsion 7 8 9 15 -178.59579 -0.00009
66 Torsion 8 7 6 13 175.93350 0.00002
67 Torsion 8 9 10 16 175.36274 0.00005
68 Torsion 10 5 6 13 -173.28911 -0.00003
69 Torsion 10 9 8 14 -174.27885 -0.00008
70 Torsion 14 8 9 15 2.57591 -0.00010
71 Torsion 15 9 10 16 -1.53051 0.00007
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12474E-06
Largest S eigenvalue : 4.68997E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.12D-06 2.77D-06 4.69D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 3245.5
Time prior to 1st pass: 3245.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056208278 -1.37D+03 1.45D-04 9.49D-05 3272.8
d= 0,ls=0.0,diis 2 -844.0056387065 -1.79D-05 4.53D-05 3.55D-06 3298.0
d= 0,ls=0.0,diis 3 -844.0056379706 7.36D-07 5.44D-05 1.15D-05 3323.6
d= 0,ls=0.0,diis 4 -844.0056393965 -1.43D-06 8.63D-06 3.76D-07 3350.6
d= 0,ls=0.0,diis 5 -844.0056394627 -6.62D-08 3.93D-06 6.53D-08 3377.1
Total DFT energy = -844.005639462705
One electron energy = -2220.044467970572
Coulomb energy = 927.995825273508
Exchange-Corr. energy = -82.673998650680
Nuclear repulsion energy = 530.717001885039
Numeric. integr. density = 79.999956066970
Total iterative time = 131.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014414D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898692D+01
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041054 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013723D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565231 3 C s 68 0.452960 3 C s
76 0.065751 3 C s 72 0.031279 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012609D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565197 2 C s 39 0.453217 2 C s
47 0.072341 2 C s 43 0.027479 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003789D+01
MO Center= 6.1D-01, 2.1D-01, -5.7D-03, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.481569 5 C s 126 0.385643 5 C s
270 0.295571 10 C s 271 0.236759 10 C s
134 0.046310 5 C s 130 0.030683 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003731D+01
MO Center= 9.4D-01, -3.3D-01, -8.5D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.481197 10 C s 271 0.385473 10 C s
125 -0.295825 5 C s 126 -0.236948 5 C s
279 0.042840 10 C s 196 -0.039927 7 C s
225 0.031559 8 C s 275 0.030967 10 C s
134 -0.030419 5 C s
Vector 7 Occ=2.000000D+00 E=-1.002984D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564580 9 C s 242 0.452402 9 C s
250 0.059296 9 C s 225 0.036176 8 C s
246 0.033886 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001709D+01
MO Center= 3.1D+00, 6.5D-01, -6.9D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565054 8 C s 213 0.452826 8 C s
221 0.066030 8 C s 225 -0.056135 8 C s
217 0.031697 8 C s 196 0.025266 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001355D+01
MO Center= 1.1D+00, 1.8D+00, -8.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565154 6 C s 155 0.452840 6 C s
163 0.056814 6 C s 159 0.034447 6 C s
167 -0.027015 6 C s 254 -0.026109 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963050D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565171 7 C s 184 0.453261 7 C s
196 -0.058856 7 C s 192 0.045050 7 C s
188 0.037652 7 C s 254 0.033542 9 C s
225 0.028211 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355195D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500766 1 Cl s
2 -0.327285 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119538D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.830242 1 Cl pz 8 0.723825 1 Cl py
7 0.555212 1 Cl px 12 0.224505 1 Cl pz
11 0.195731 1 Cl py 10 0.150137 1 Cl px
15 0.035674 1 Cl pz 14 0.031087 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.110033D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.906208 1 Cl pz 8 -0.743116 1 Cl py
7 -0.386343 1 Cl px 12 0.244966 1 Cl pz
11 -0.200880 1 Cl py 10 -0.104439 1 Cl px
15 0.038271 1 Cl pz 14 -0.031369 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109890D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.031964 1 Cl px 8 -0.667941 1 Cl py
10 0.278961 1 Cl px 11 -0.180557 1 Cl py
9 -0.107779 1 Cl pz 13 0.043557 1 Cl px
12 -0.029135 1 Cl pz 14 -0.028197 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.129198D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473353 4 O s 105 0.326539 4 O s
72 0.217952 3 C s 97 -0.162392 4 O s
96 -0.105403 4 O s 76 0.099512 3 C s
68 -0.097052 3 C s 103 -0.089634 4 O py
74 0.074470 3 C py 43 0.068497 2 C s
Vector 16 Occ=2.000000D+00 E=-7.461299D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584420 1 Cl s 4 -0.327120 1 Cl s
43 0.251034 2 C s 6 0.221941 1 Cl s
3 -0.181532 1 Cl s 2 0.088887 1 Cl s
39 -0.088075 2 C s 101 -0.085090 4 O s
22 0.077646 1 Cl s 105 -0.071017 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000473D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255576 10 C s 130 0.251222 5 C s
246 0.210382 9 C s 159 0.175433 6 C s
217 0.166690 8 C s 5 -0.114625 1 Cl s
188 0.112345 7 C s 134 0.098245 5 C s
126 -0.094640 5 C s 271 -0.094181 10 C s
Vector 18 Occ=2.000000D+00 E=-6.193504D-01
MO Center= 2.6D-01, -1.0D-01, 9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.260271 1 Cl s 246 0.205654 9 C s
43 -0.203057 2 C s 72 -0.201254 3 C s
217 0.197930 8 C s 130 -0.183949 5 C s
4 -0.145733 1 Cl s 101 0.138053 4 O s
6 0.123331 1 Cl s 105 0.118948 4 O s
Vector 19 Occ=2.000000D+00 E=-5.867940D-01
MO Center= 3.7D-01, 1.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.254530 6 C s 43 -0.236476 2 C s
5 0.224923 1 Cl s 246 -0.205512 9 C s
130 0.171524 5 C s 4 -0.125138 1 Cl s
6 0.108168 1 Cl s 275 -0.107346 10 C s
163 0.103267 6 C s 51 0.100980 2 C s
Vector 20 Occ=2.000000D+00 E=-5.714004D-01
MO Center= 1.0D+00, 2.1D-01, -6.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.250129 10 C s 188 -0.228981 7 C s
43 -0.211148 2 C s 217 -0.210730 8 C s
5 0.168821 1 Cl s 159 -0.151541 6 C s
279 0.108832 10 C s 130 0.096756 5 C s
4 -0.093881 1 Cl s 271 -0.092740 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818687D-01
MO Center= 6.5D-01, 3.4D-01, 5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.244013 3 C s 217 0.210627 8 C s
159 -0.175175 6 C s 275 -0.149048 10 C s
43 -0.131433 2 C s 131 -0.125859 5 C px
101 -0.115211 4 O s 105 -0.108448 4 O s
73 0.096460 3 C px 130 0.095099 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401685D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234583 9 C s 188 -0.194471 7 C s
159 0.165531 6 C s 275 -0.162459 10 C s
132 0.138376 5 C py 219 -0.119633 8 C py
340 0.116496 15 H s 250 0.107573 9 C s
217 -0.102820 8 C s 128 0.097358 5 C py
Vector 23 Occ=2.000000D+00 E=-4.018036D-01
MO Center= -2.1D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218164 3 C s 130 -0.172872 5 C s
51 -0.171483 2 C s 188 0.149109 7 C s
105 -0.144236 4 O s 101 -0.139995 4 O s
45 0.136810 2 C py 76 0.119594 3 C s
217 -0.113007 8 C s 103 -0.103089 4 O py
Vector 24 Occ=2.000000D+00 E=-3.801399D-01
MO Center= -1.0D-01, -2.9D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139855 10 C py 196 -0.136156 7 C s
45 0.134187 2 C py 300 -0.127488 11 H s
51 -0.126048 2 C s 350 -0.126647 16 H s
167 0.124000 6 C s 44 -0.121613 2 C px
254 0.106911 9 C s 131 0.104791 5 C px
Vector 25 Occ=2.000000D+00 E=-3.391994D-01
MO Center= 7.0D-02, -3.2D-01, 3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181011 2 C px 310 -0.144756 12 H s
40 0.127415 2 C px 48 0.121290 2 C px
350 -0.115223 16 H s 309 -0.113550 12 H s
330 -0.112757 14 H s 16 0.109502 1 Cl px
218 -0.105470 8 C px 277 0.101391 10 C py
Vector 26 Occ=2.000000D+00 E=-3.303840D-01
MO Center= -7.1D-01, -2.2D-02, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.181509 1 Cl py 46 -0.172466 2 C pz
51 -0.151209 2 C s 102 -0.148501 4 O px
74 -0.132943 3 C py 196 -0.132483 7 C s
50 -0.129328 2 C pz 8 -0.117926 1 Cl py
105 0.118332 4 O s 6 -0.116224 1 Cl s
Vector 27 Occ=2.000000D+00 E=-3.234310D-01
MO Center= -1.3D+00, -2.1D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212043 1 Cl pz 17 0.166798 1 Cl py
75 -0.142416 3 C pz 6 -0.141172 1 Cl s
9 -0.137049 1 Cl pz 45 -0.128099 2 C py
102 0.117186 4 O px 16 0.112150 1 Cl px
44 -0.111181 2 C px 8 -0.108613 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.009419D-01
MO Center= -6.4D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192293 4 O py 105 0.180321 4 O s
73 0.168808 3 C px 188 0.142657 7 C s
99 0.136402 4 O py 107 0.130910 4 O py
101 0.121993 4 O s 69 0.117234 3 C px
131 -0.112258 5 C px 102 -0.098896 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783204D-01
MO Center= 9.4D-01, 2.9D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.176040 9 C px 276 -0.169788 10 C px
103 -0.141488 4 O py 225 -0.138919 8 C s
243 0.125151 9 C px 160 0.123165 6 C px
272 -0.119618 10 C px 132 -0.116959 5 C py
340 0.108990 15 H s 189 -0.103172 7 C px
Vector 30 Occ=2.000000D+00 E=-2.730762D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201635 9 C py 161 0.190645 6 C py
219 -0.148795 8 C py 244 0.140318 9 C py
157 0.132687 6 C py 340 -0.123382 15 H s
252 0.118436 9 C py 132 -0.114033 5 C py
320 0.106590 13 H s 215 -0.105670 8 C py
Vector 31 Occ=2.000000D+00 E=-2.540130D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259247 2 C s 104 -0.232233 4 O pz
18 -0.201259 1 Cl pz 108 -0.197590 4 O pz
75 -0.165132 3 C pz 100 -0.158624 4 O pz
9 0.128125 1 Cl pz 21 -0.116652 1 Cl pz
79 -0.112366 3 C pz 71 -0.111407 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342852D-01
MO Center= 1.5D+00, 7.7D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180953 10 C py 350 -0.145073 16 H s
132 -0.144221 5 C py 218 0.143447 8 C px
161 0.137688 6 C py 273 0.127081 10 C py
330 0.126014 14 H s 349 -0.124542 16 H s
281 0.120462 10 C py 351 -0.106978 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094902D-01
MO Center= 3.6D-01, -1.5D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.208520 1 Cl px 17 -0.162836 1 Cl py
278 -0.155751 10 C pz 19 0.142833 1 Cl px
249 -0.138962 9 C pz 7 -0.130536 1 Cl px
196 0.130265 7 C s 104 0.123928 4 O pz
225 -0.119875 8 C s 282 -0.118836 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.067261D-01
MO Center= -2.1D+00, -1.3D+00, -5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.372169 3 C s 18 0.367213 1 Cl pz
17 -0.333104 1 Cl py 51 -0.297175 2 C s
254 -0.294984 9 C s 21 0.254410 1 Cl pz
82 -0.234902 3 C py 284 0.231088 10 C px
9 -0.228706 1 Cl pz 20 -0.225753 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.985489D-01
MO Center= -1.4D+00, -1.1D+00, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.402000 1 Cl px 284 0.386869 10 C px
80 0.331438 3 C s 255 0.311325 9 C px
19 0.284998 1 Cl px 254 -0.273420 9 C s
168 -0.269362 6 C px 167 -0.265223 6 C s
225 -0.260944 8 C s 196 0.258214 7 C s
Vector 36 Occ=2.000000D+00 E=-1.794158D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.178286 6 C px 189 -0.164599 7 C px
218 0.157503 8 C px 320 -0.131234 13 H s
225 -0.125821 8 C s 156 0.124593 6 C px
185 -0.121308 7 C px 330 0.119289 14 H s
219 -0.115129 8 C py 214 0.109291 8 C px
Vector 37 Occ=2.000000D+00 E=-1.325273D-01
MO Center= -1.4D+00, 9.4D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269250 4 O px 106 0.260206 4 O px
103 0.205469 4 O py 107 0.195906 4 O py
98 0.186925 4 O px 196 0.152637 7 C s
104 -0.151743 4 O pz 51 0.144514 2 C s
99 0.144270 4 O py 108 -0.144463 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.052465D-01
MO Center= 1.4D+00, 5.3D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209900 5 C pz 249 -0.188419 9 C pz
137 0.178993 5 C pz 220 -0.175375 8 C pz
253 -0.171493 9 C pz 162 0.144866 6 C pz
224 -0.141872 8 C pz 104 -0.138408 4 O pz
129 0.137738 5 C pz 108 -0.130831 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.807303D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.211197 3 C s 278 0.205787 10 C pz
191 -0.200600 7 C pz 282 0.192049 10 C pz
284 0.176632 10 C px 162 -0.174912 6 C pz
254 -0.159491 9 C s 195 -0.156996 7 C pz
166 -0.152860 6 C pz 255 0.146445 9 C px
Vector 40 Occ=2.000000D+00 E=-7.938064D-03
MO Center= 2.5D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.632918 9 C s 192 0.275880 7 C s
80 -0.273342 3 C s 190 0.266038 7 C py
194 0.246024 7 C py 283 0.243091 10 C s
225 -0.236603 8 C s 188 0.231443 7 C s
196 -0.229581 7 C s 139 -0.220845 5 C px
Vector 41 Occ=0.000000D+00 E= 5.514330D-02
MO Center= -7.8D-01, 4.9D-02, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.137359 7 C s 22 -0.949707 1 Cl s
139 -0.754574 5 C px 53 -0.499606 2 C py
225 -0.492226 8 C s 138 -0.410923 5 C s
352 0.408339 16 H s 285 0.390582 10 C py
54 -0.353580 2 C pz 82 -0.337105 3 C py
Vector 42 Occ=0.000000D+00 E= 8.569658D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.404371 2 C s 225 3.804049 8 C s
196 -2.610517 7 C s 312 -2.484070 12 H s
139 2.335202 5 C px 284 -2.216204 10 C px
302 -2.106325 11 H s 342 -2.034738 15 H s
254 1.964693 9 C s 256 -1.743264 9 C py
Vector 43 Occ=0.000000D+00 E= 9.785450D-02
MO Center= 1.8D+00, -2.0D+00, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.940072 5 C px 342 -4.744017 15 H s
225 4.685331 8 C s 80 3.689684 3 C s
255 3.526200 9 C px 138 2.964250 5 C s
167 -2.919384 6 C s 256 -2.740764 9 C py
254 -2.708560 9 C s 312 2.598979 12 H s
Vector 44 Occ=0.000000D+00 E= 1.066632D-01
MO Center= -1.3D+00, -1.4D+00, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.116708 7 C s 22 -3.365604 1 Cl s
51 3.315374 2 C s 352 3.001623 16 H s
284 2.883472 10 C px 254 -2.253166 9 C s
312 2.024694 12 H s 54 -1.813366 2 C pz
285 1.767849 10 C py 140 -1.662501 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158575D-01
MO Center= 1.1D+00, -9.2D-01, 6.3D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.219792 7 C s 312 -3.962474 12 H s
332 -3.915076 14 H s 352 3.493157 16 H s
302 3.310916 11 H s 285 3.003971 10 C py
226 2.961857 8 C px 52 -2.273710 2 C px
254 -2.222641 9 C s 284 1.740072 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296398D-01
MO Center= 2.5D+00, -7.8D-01, -4.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.122447 8 C s 80 7.872265 3 C s
226 -7.667769 8 C px 332 7.369933 14 H s
138 7.031756 5 C s 51 -6.949786 2 C s
342 -5.850753 15 H s 196 -4.999935 7 C s
254 -4.885520 9 C s 302 4.460327 11 H s
Vector 47 Occ=0.000000D+00 E= 1.326205D-01
MO Center= -1.4D-02, 2.6D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.197429 9 C s 80 -12.517363 3 C s
139 -10.434292 5 C px 322 7.578913 13 H s
284 -7.283230 10 C px 196 -7.158959 7 C s
168 5.992878 6 C px 169 -5.688678 6 C py
81 -5.379089 3 C px 140 5.400051 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419323D-01
MO Center= 1.3D+00, 4.0D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.450449 9 C s 322 3.308343 13 H s
80 -3.268534 3 C s 168 3.231469 6 C px
352 -3.105521 16 H s 196 -2.971559 7 C s
225 -2.865607 8 C s 140 2.540810 5 C py
342 2.336907 15 H s 139 -2.169548 5 C px
Vector 49 Occ=0.000000D+00 E= 1.447542D-01
MO Center= 8.9D-01, -8.3D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.620035 16 H s 225 6.653763 8 C s
256 -5.244651 9 C py 302 -5.143489 11 H s
342 -4.943843 15 H s 285 4.845728 10 C py
283 -4.639018 10 C s 168 -3.407198 6 C px
332 3.173940 14 H s 226 -3.135535 8 C px
Vector 50 Occ=0.000000D+00 E= 1.606723D-01
MO Center= -9.5D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.066159 8 C s 283 -6.779742 10 C s
256 -5.277435 9 C py 352 5.187767 16 H s
342 -4.181749 15 H s 254 -3.855869 9 C s
285 2.743541 10 C py 167 -2.673559 6 C s
22 2.632964 1 Cl s 51 -2.376253 2 C s
Vector 51 Occ=0.000000D+00 E= 1.641761D-01
MO Center= -9.6D-01, -3.4D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.107676 2 C s 80 -9.615144 3 C s
82 6.343728 3 C py 138 -5.866847 5 C s
196 5.577054 7 C s 256 -5.079985 9 C py
285 4.972563 10 C py 283 -4.810533 10 C s
53 4.079011 2 C py 322 -3.951273 13 H s
Vector 52 Occ=0.000000D+00 E= 1.680263D-01
MO Center= -1.2D-01, -7.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.195934 8 C s 283 -9.085160 10 C s
139 8.861550 5 C px 51 8.775833 2 C s
254 -7.437597 9 C s 196 -5.944529 7 C s
138 5.380172 5 C s 256 -5.168009 9 C py
54 -5.020343 2 C pz 22 -4.465471 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.774844D-01
MO Center= -1.7D+00, -2.3D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.043977 7 C s 284 7.173026 10 C px
51 -6.967188 2 C s 225 -6.851945 8 C s
168 -5.071299 6 C px 82 -4.713072 3 C py
138 -4.687903 5 C s 139 -4.645370 5 C px
283 4.280226 10 C s 197 -3.638106 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851034D-01
MO Center= 1.4D-02, 2.0D-01, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.778568 7 C s 254 -15.672040 9 C s
225 -10.897771 8 C s 284 10.902509 10 C px
80 10.577804 3 C s 140 -10.438039 5 C py
168 -9.867075 6 C px 255 7.664246 9 C px
283 7.480140 10 C s 197 -5.812887 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896107D-01
MO Center= 4.3D-02, -1.9D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.474253 9 C s 80 -4.993516 3 C s
284 -3.618111 10 C px 312 -3.231992 12 H s
139 -3.120274 5 C px 196 -2.386616 7 C s
283 2.248270 10 C s 22 1.952951 1 Cl s
81 -1.961684 3 C px 54 1.818912 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.965884D-01
MO Center= 4.1D-02, -5.5D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.458988 5 C px 80 18.067095 3 C s
254 -14.978527 9 C s 196 -14.217989 7 C s
138 14.008802 5 C s 225 13.137843 8 C s
51 12.124373 2 C s 167 -9.895990 6 C s
285 -7.252572 10 C py 283 -6.942124 10 C s
Vector 57 Occ=0.000000D+00 E= 2.042906D-01
MO Center= 1.6D+00, 1.4D-01, 5.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.830190 7 C s 225 -13.951713 8 C s
284 11.661399 10 C px 283 9.247606 10 C s
140 -8.002445 5 C py 255 7.982647 9 C px
254 -7.866654 9 C s 80 7.819417 3 C s
168 -5.508833 6 C px 197 -5.150513 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089704D-01
MO Center= 1.6D+00, -1.2D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.609684 2 C s 139 10.766346 5 C px
167 -8.916098 6 C s 255 8.270809 9 C px
225 6.004175 8 C s 342 -5.874351 15 H s
285 -5.328454 10 C py 81 5.281923 3 C px
227 5.235273 8 C py 140 -4.794613 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130379D-01
MO Center= 5.4D-01, 5.4D-01, -4.2D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.414108 2 C s 139 15.065330 5 C px
167 -11.987508 6 C s 254 -10.122572 9 C s
81 9.541283 3 C px 255 7.130147 9 C px
83 -6.990341 3 C pz 284 6.794510 10 C px
80 5.502032 3 C s 82 5.457298 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172156D-01
MO Center= 4.3D-01, -2.8D-01, 1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.171914 8 C s 51 24.242979 2 C s
138 -16.322539 5 C s 196 11.062058 7 C s
80 -10.563959 3 C s 81 9.961024 3 C px
256 7.799353 9 C py 283 7.697868 10 C s
226 7.047778 8 C px 22 -6.697855 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.184524D-01
MO Center= -1.0D+00, -6.0D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -18.208505 9 C s 196 16.616101 7 C s
283 -7.586207 10 C s 284 7.352430 10 C px
140 -7.178789 5 C py 352 6.809926 16 H s
256 -6.766530 9 C py 80 6.112571 3 C s
312 5.282603 12 H s 52 5.113951 2 C px
Vector 62 Occ=0.000000D+00 E= 2.254983D-01
MO Center= -3.4D-01, 7.7D-04, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.659706 10 C s 225 -9.378816 8 C s
256 8.794034 9 C py 284 8.528444 10 C px
227 8.048298 8 C py 312 6.790964 12 H s
255 6.730080 9 C px 285 -5.340782 10 C py
51 -5.256301 2 C s 169 -5.008978 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301420D-01
MO Center= 1.0D+00, -1.4D+00, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.437851 8 C s 256 -13.148211 9 C py
283 -11.106598 10 C s 285 10.321302 10 C py
80 -9.852034 3 C s 284 -7.786572 10 C px
342 -6.939367 15 H s 302 6.632452 11 H s
227 -6.419522 8 C py 51 -6.244996 2 C s
Vector 64 Occ=0.000000D+00 E= 2.369013D-01
MO Center= 2.4D-02, -4.9D-01, -2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.490536 5 C px 80 13.205277 3 C s
254 -11.731238 9 C s 81 10.538741 3 C px
22 9.632879 1 Cl s 196 -9.633611 7 C s
285 -9.373647 10 C py 53 8.150317 2 C py
167 -8.171326 6 C s 255 8.038244 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441192D-01
MO Center= 1.5D+00, 5.0D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.793967 9 C s 80 -16.554792 3 C s
196 -14.895196 7 C s 284 -14.682804 10 C px
225 10.880115 8 C s 139 -7.274669 5 C px
226 -7.243038 8 C px 352 -6.500180 16 H s
332 6.383452 14 H s 168 5.767694 6 C px
Vector 66 Occ=0.000000D+00 E= 2.464994D-01
MO Center= 1.2D+00, -3.0D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.500731 3 C s 51 19.233977 2 C s
138 -14.527416 5 C s 254 11.421577 9 C s
226 9.915440 8 C px 225 -9.294660 8 C s
196 8.717214 7 C s 255 -7.325614 9 C px
139 -6.563327 5 C px 302 -6.567887 11 H s
Vector 67 Occ=0.000000D+00 E= 2.526765D-01
MO Center= 5.2D-01, 1.8D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.877909 9 C s 51 -19.437826 2 C s
139 -18.612133 5 C px 80 -16.688612 3 C s
225 -16.084425 8 C s 167 14.318756 6 C s
168 13.336309 6 C px 196 -12.702512 7 C s
140 11.371081 5 C py 283 10.846497 10 C s
Vector 68 Occ=0.000000D+00 E= 2.583488D-01
MO Center= 1.8D+00, 1.0D+00, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.809923 2 C s 168 21.036334 6 C px
225 -19.630842 8 C s 81 17.338441 3 C px
197 15.688966 7 C px 82 14.643934 3 C py
196 -12.563277 7 C s 169 12.388497 6 C py
198 -9.594203 7 C py 227 -9.338770 8 C py
Vector 69 Occ=0.000000D+00 E= 2.619056D-01
MO Center= 1.5D+00, 5.2D-01, -6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.056275 7 C s 254 -6.126258 9 C s
168 -5.109206 6 C px 284 4.877454 10 C px
167 -4.506997 6 C s 51 4.350902 2 C s
228 -3.873652 8 C pz 199 3.529434 7 C pz
83 -3.234365 3 C pz 140 -3.071059 5 C py
Vector 70 Occ=0.000000D+00 E= 2.658290D-01
MO Center= 9.4D-01, 3.9D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.507036 9 C s 80 -6.199608 3 C s
285 5.993542 10 C py 225 -5.903601 8 C s
352 5.772792 16 H s 139 -4.376192 5 C px
196 -3.623124 7 C s 342 -3.471179 15 H s
168 3.327847 6 C px 52 -2.962143 2 C px
Vector 71 Occ=0.000000D+00 E= 2.694835D-01
MO Center= 9.3D-01, 1.0D+00, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.049987 9 C s 139 7.842634 5 C px
169 7.764718 6 C py 322 -6.770706 13 H s
22 6.110687 1 Cl s 82 5.280113 3 C py
140 -5.129323 5 C py 80 4.058538 3 C s
227 -3.989804 8 C py 197 3.917437 7 C px
Vector 72 Occ=0.000000D+00 E= 2.752369D-01
MO Center= 8.6D-01, 3.1D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -9.040604 3 C s 51 8.640526 2 C s
284 -7.465197 10 C px 254 5.954428 9 C s
196 -5.654754 7 C s 82 5.361417 3 C py
140 4.499137 5 C py 168 4.146060 6 C px
141 4.095376 5 C pz 83 -4.073277 3 C pz
Vector 73 Occ=0.000000D+00 E= 2.791862D-01
MO Center= 1.9D+00, 4.4D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.189194 8 C s 51 -18.615544 2 C s
197 -10.585632 7 C px 81 -9.809487 3 C px
168 -9.696469 6 C px 82 -8.166494 3 C py
352 -7.798721 16 H s 255 -7.097215 9 C px
198 5.570734 7 C py 139 -5.362144 5 C px
Vector 74 Occ=0.000000D+00 E= 2.858314D-01
MO Center= 1.4D+00, -4.7D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -13.009615 9 C s 227 -12.857167 8 C py
80 12.592338 3 C s 168 9.484912 6 C px
352 -8.826906 16 H s 51 -8.305986 2 C s
255 -8.171578 9 C px 285 -8.091635 10 C py
167 7.967899 6 C s 138 7.622291 5 C s
Vector 75 Occ=0.000000D+00 E= 2.927750D-01
MO Center= 6.8D-01, 3.5D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.892423 7 C s 225 14.633128 8 C s
227 -14.359441 8 C py 283 -13.129952 10 C s
80 -12.896310 3 C s 284 -12.801419 10 C px
51 12.340121 2 C s 255 -12.364981 9 C px
256 -9.250275 9 C py 254 -7.166348 9 C s
Vector 76 Occ=0.000000D+00 E= 2.991240D-01
MO Center= 6.0D-01, 7.5D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.565349 2 C s 225 -16.689766 8 C s
283 8.455056 10 C s 22 -7.989776 1 Cl s
254 7.027460 9 C s 256 6.026463 9 C py
83 -5.435712 3 C pz 140 5.016472 5 C py
139 4.786558 5 C px 138 -4.430539 5 C s
Vector 77 Occ=0.000000D+00 E= 3.091191D-01
MO Center= 4.5D-01, 1.7D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.300142 9 C s 51 -26.535655 2 C s
225 -20.960056 8 C s 283 20.742683 10 C s
139 -18.614093 5 C px 81 -16.503450 3 C px
227 15.216612 8 C py 285 12.470108 10 C py
80 -11.289533 3 C s 167 10.678432 6 C s
Vector 78 Occ=0.000000D+00 E= 3.152121D-01
MO Center= 2.0D-01, 5.0D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.509300 3 C s 196 -25.794694 7 C s
225 -24.119590 8 C s 138 15.793938 5 C s
22 -13.850953 1 Cl s 140 12.627113 5 C py
283 12.600666 10 C s 256 12.431393 9 C py
168 10.677681 6 C px 285 -10.688418 10 C py
Vector 79 Occ=0.000000D+00 E= 3.236659D-01
MO Center= 1.5D-01, -2.6D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 39.946577 2 C s 80 -35.044332 3 C s
254 34.942281 9 C s 225 -30.044096 8 C s
138 -23.851705 5 C s 140 16.136022 5 C py
168 12.394159 6 C px 283 12.301068 10 C s
226 10.616768 8 C px 139 -9.788108 5 C px
Vector 80 Occ=0.000000D+00 E= 3.275262D-01
MO Center= 1.1D+00, 9.8D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 60.874808 8 C s 51 49.372229 2 C s
196 -45.363825 7 C s 283 -33.716331 10 C s
167 -29.997167 6 C s 82 19.333202 3 C py
81 18.185406 3 C px 139 14.117617 5 C px
80 -12.225086 3 C s 198 11.674851 7 C py
Vector 81 Occ=0.000000D+00 E= 3.345940D-01
MO Center= 1.5D+00, 7.7D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -50.896883 9 C s 196 47.355082 7 C s
227 -39.086079 8 C py 283 -36.991095 10 C s
225 27.427450 8 C s 255 -23.438739 9 C px
256 -23.017836 9 C py 197 13.180769 7 C px
198 -9.913394 7 C py 167 8.498602 6 C s
Vector 82 Occ=0.000000D+00 E= 3.394894D-01
MO Center= 6.6D-01, 1.8D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.293131 3 C s 167 -27.576789 6 C s
139 27.216647 5 C px 255 25.288266 9 C px
227 24.632561 8 C py 254 -18.928931 9 C s
284 16.876142 10 C px 138 16.630384 5 C s
196 -15.375860 7 C s 285 -13.824488 10 C py
Vector 83 Occ=0.000000D+00 E= 3.446669D-01
MO Center= 8.7D-01, 2.4D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.268654 9 C s 139 -33.148903 5 C px
225 -31.534788 8 C s 283 27.494847 10 C s
138 -23.468504 5 C s 80 -21.638423 3 C s
227 16.523092 8 C py 256 16.368537 9 C py
51 -12.093313 2 C s 197 -11.941332 7 C px
Vector 84 Occ=0.000000D+00 E= 3.531973D-01
MO Center= 1.3D+00, 2.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.782525 8 C py 255 -42.408826 9 C px
167 41.294840 6 C s 80 -35.926921 3 C s
284 -35.864167 10 C px 283 -34.873172 10 C s
139 -28.618156 5 C px 197 27.840429 7 C px
225 23.712610 8 C s 140 22.137652 5 C py
Vector 85 Occ=0.000000D+00 E= 3.615723D-01
MO Center= 1.1D+00, 9.4D-01, -2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.041666 7 C s 225 -47.267428 8 C s
284 46.767195 10 C px 168 -43.418876 6 C px
283 38.304710 10 C s 138 -36.499611 5 C s
197 -33.934565 7 C px 167 -32.910103 6 C s
140 -31.807274 5 C py 255 31.052710 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694110D-01
MO Center= 7.6D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.198988 6 C s 227 -29.938880 8 C py
168 23.514575 6 C px 284 -23.118006 10 C px
255 -22.888799 9 C px 197 22.157640 7 C px
256 -17.505464 9 C py 283 -17.427384 10 C s
139 -15.962863 5 C px 80 -14.885945 3 C s
Vector 87 Occ=0.000000D+00 E= 3.824418D-01
MO Center= 8.1D-01, 1.2D+00, 3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 59.636411 6 C px 197 46.801363 7 C px
227 -43.848327 8 C py 80 38.253784 3 C s
254 -36.543571 9 C s 169 36.282754 6 C py
196 -35.713055 7 C s 225 -31.077391 8 C s
51 29.618709 2 C s 138 28.847960 5 C s
Vector 88 Occ=0.000000D+00 E= 3.967473D-01
MO Center= -4.9D-01, -2.5D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 71.379673 2 C s 168 29.664456 6 C px
227 -27.241998 8 C py 225 -23.278632 8 C s
197 23.041477 7 C px 255 -20.018503 9 C px
22 -17.479290 1 Cl s 81 17.065992 3 C px
169 16.382124 6 C py 80 -16.005765 3 C s
Vector 89 Occ=0.000000D+00 E= 4.037000D-01
MO Center= 6.5D-01, -2.5D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.654503 7 C s 168 -27.314550 6 C px
138 -26.223324 5 C s 284 21.642349 10 C px
197 -19.543957 7 C px 140 -17.346061 5 C py
51 14.991126 2 C s 169 -13.857268 6 C py
167 -13.603278 6 C s 225 -13.025107 8 C s
Vector 90 Occ=0.000000D+00 E= 4.134549D-01
MO Center= -1.8D-02, 4.2D-01, 2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -16.122160 7 C s 80 14.906253 3 C s
138 11.913983 5 C s 168 11.212466 6 C px
51 -10.650038 2 C s 139 8.372025 5 C px
256 -8.148029 9 C py 342 -6.932292 15 H s
81 6.869536 3 C px 255 6.550101 9 C px
Vector 91 Occ=0.000000D+00 E= 4.158044D-01
MO Center= 1.3D-02, 1.2D+00, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.590097 2 C s 168 21.216135 6 C px
196 -19.739279 7 C s 82 16.214063 3 C py
80 -15.419057 3 C s 254 14.488551 9 C s
284 -14.053654 10 C px 256 -13.321082 9 C py
283 -11.804811 10 C s 81 8.437189 3 C px
Vector 92 Occ=0.000000D+00 E= 4.187311D-01
MO Center= 2.2D+00, 4.9D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 31.669203 3 C s 254 -22.336919 9 C s
138 18.245086 5 C s 139 15.772813 5 C px
226 -15.146084 8 C px 169 12.974129 6 C py
196 -12.825528 7 C s 255 10.408219 9 C px
332 9.354869 14 H s 197 8.106821 7 C px
Vector 93 Occ=0.000000D+00 E= 4.341228D-01
MO Center= -4.5D-01, 9.5D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.598094 7 C s 254 -24.006959 9 C s
168 -19.329201 6 C px 225 18.316904 8 C s
140 -16.359579 5 C py 139 15.379728 5 C px
256 -10.558022 9 C py 167 -10.304135 6 C s
283 -9.716495 10 C s 51 8.571273 2 C s
Vector 94 Occ=0.000000D+00 E= 4.424033D-01
MO Center= 1.6D-01, 4.7D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.004319 8 C s 254 -15.049756 9 C s
283 -14.478424 10 C s 82 13.128316 3 C py
51 12.277614 2 C s 256 -11.732882 9 C py
139 11.178309 5 C px 140 -7.933793 5 C py
227 -7.106842 8 C py 167 -6.567622 6 C s
Vector 95 Occ=0.000000D+00 E= 4.541000D-01
MO Center= -8.3D-01, 6.1D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.463143 2 C s 139 13.786105 5 C px
167 -13.505952 6 C s 284 13.448954 10 C px
285 -12.984570 10 C py 80 12.273715 3 C s
81 11.986088 3 C px 256 11.068531 9 C py
254 -10.358459 9 C s 83 -8.643128 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.677430D-01
MO Center= -2.1D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.546716 6 C px 225 -23.530827 8 C s
51 18.721394 2 C s 254 17.274228 9 C s
196 -16.873169 7 C s 140 14.730270 5 C py
167 12.956261 6 C s 80 -10.992617 3 C s
197 10.919657 7 C px 226 10.878930 8 C px
Vector 97 Occ=0.000000D+00 E= 4.852177D-01
MO Center= -2.7D-01, 6.5D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.310037 8 C s 80 -25.928100 3 C s
168 -23.438867 6 C px 196 20.284035 7 C s
167 -14.599160 6 C s 283 -13.349279 10 C s
140 -13.055066 5 C py 138 -12.888548 5 C s
226 -12.550462 8 C px 256 -11.239607 9 C py
Vector 98 Occ=0.000000D+00 E= 4.940300D-01
MO Center= -1.3D+00, -5.1D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.223714 6 C s 51 -12.824078 2 C s
168 11.546562 6 C px 255 -10.200884 9 C px
227 -9.751729 8 C py 139 -8.011020 5 C px
285 7.895724 10 C py 197 7.523602 7 C px
284 -6.782881 10 C px 47 6.001676 2 C s
Vector 99 Occ=0.000000D+00 E= 4.972403D-01
MO Center= 1.5D+00, 2.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.525097 2 C s 284 11.757096 10 C px
225 -9.477192 8 C s 167 -9.391527 6 C s
81 7.907302 3 C px 196 6.990543 7 C s
138 -6.363072 5 C s 169 6.093562 6 C py
254 -5.850272 9 C s 250 -5.709278 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096393D-01
MO Center= -7.8D-01, -4.5D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.345102 2 C s 80 10.852727 3 C s
285 -9.636132 10 C py 254 -9.580527 9 C s
81 9.258516 3 C px 284 7.638904 10 C px
352 -7.010732 16 H s 167 -6.531833 6 C s
225 -5.822183 8 C s 256 5.600549 9 C py
Vector 101 Occ=0.000000D+00 E= 5.181678D-01
MO Center= -1.5D+00, -7.6D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.273404 3 C s 196 -11.024466 7 C s
139 10.427093 5 C px 167 -9.920454 6 C s
255 9.037172 9 C px 227 8.983323 8 C py
81 7.738563 3 C px 76 6.807119 3 C s
82 6.256677 3 C py 138 5.832542 5 C s
Vector 102 Occ=0.000000D+00 E= 5.280373D-01
MO Center= 1.6D-01, -4.6D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -13.830928 9 C s 196 13.752701 7 C s
168 -11.965366 6 C px 284 11.268775 10 C px
140 -11.108631 5 C py 139 10.998550 5 C px
255 10.536852 9 C px 167 -10.286120 6 C s
80 8.867468 3 C s 227 6.881494 8 C py
Vector 103 Occ=0.000000D+00 E= 5.422810D-01
MO Center= -5.8D-01, -3.1D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.380381 2 C s 196 11.940897 7 C s
167 -9.156867 6 C s 138 -8.041610 5 C s
82 7.575962 3 C py 284 7.600485 10 C px
225 -6.761031 8 C s 140 -6.556291 5 C py
81 6.490102 3 C px 254 -5.825376 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562172D-01
MO Center= 6.0D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.781066 3 C s 254 -22.234929 9 C s
138 21.414582 5 C s 139 17.936601 5 C px
225 15.981855 8 C s 283 -12.709729 10 C s
196 -11.119536 7 C s 169 10.599717 6 C py
227 -8.692914 8 C py 256 -8.618577 9 C py
Vector 105 Occ=0.000000D+00 E= 5.604767D-01
MO Center= -1.2D+00, -7.9D-01, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.478106 7 C s 51 -13.100750 2 C s
168 -11.767183 6 C px 139 -11.633388 5 C px
197 -9.016034 7 C px 283 8.379697 10 C s
227 7.846253 8 C py 169 -7.688822 6 C py
81 -7.192788 3 C px 284 6.690039 10 C px
Vector 106 Occ=0.000000D+00 E= 5.659018D-01
MO Center= -3.2D-01, -8.8D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.140723 6 C s 82 -6.299215 3 C py
81 -5.558375 3 C px 140 5.542391 5 C py
279 5.058934 10 C s 51 -4.955257 2 C s
163 -4.609420 6 C s 134 4.346459 5 C s
197 4.078103 7 C px 47 3.710205 2 C s
Vector 107 Occ=0.000000D+00 E= 5.801110D-01
MO Center= -1.7D-01, -4.8D-01, -4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 17.029890 9 C s 80 -10.430287 3 C s
139 -9.177193 5 C px 283 8.861983 10 C s
227 8.145191 8 C py 138 -6.969179 5 C s
197 -5.563395 7 C px 134 5.375793 5 C s
250 -4.914899 9 C s 169 -4.856712 6 C py
Vector 108 Occ=0.000000D+00 E= 5.822423D-01
MO Center= 1.6D-01, 3.2D-02, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.087858 2 C s 163 6.391745 6 C s
225 -4.882540 8 C s 168 4.479328 6 C px
196 -4.294735 7 C s 250 -3.561912 9 C s
76 3.322995 3 C s 134 3.307684 5 C s
82 3.239103 3 C py 52 3.205599 2 C px
Vector 109 Occ=0.000000D+00 E= 5.937866D-01
MO Center= -1.1D+00, -6.7D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.316762 7 C s 139 -9.808541 5 C px
51 -7.605305 2 C s 225 -6.667710 8 C s
82 -6.456546 3 C py 168 -6.434025 6 C px
138 -6.075682 5 C s 284 4.916600 10 C px
76 -3.873398 3 C s 140 -3.655508 5 C py
Vector 110 Occ=0.000000D+00 E= 6.043803D-01
MO Center= 3.2D-01, -5.1D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 6.935157 1 Cl s 279 5.527962 10 C s
76 4.794886 3 C s 53 4.380077 2 C py
81 4.337376 3 C px 352 4.294098 16 H s
51 -3.986308 2 C s 221 -3.961572 8 C s
82 3.448293 3 C py 255 3.375911 9 C px
Vector 111 Occ=0.000000D+00 E= 6.131906D-01
MO Center= 9.6D-02, -3.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.784620 3 C s 284 19.251674 10 C px
255 16.847612 9 C px 227 14.443580 8 C py
167 -14.249247 6 C s 283 11.836371 10 C s
168 -11.607587 6 C px 254 -11.588156 9 C s
197 -9.402546 7 C px 140 -9.014067 5 C py
Vector 112 Occ=0.000000D+00 E= 6.182967D-01
MO Center= -6.4D-01, -5.7D-01, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.268324 10 C s 168 11.692602 6 C px
227 -11.167811 8 C py 255 -9.295263 9 C px
225 8.762506 8 C s 197 8.229802 7 C px
256 -7.644562 9 C py 284 -6.368036 10 C px
167 6.301011 6 C s 81 5.611403 3 C px
Vector 113 Occ=0.000000D+00 E= 6.242268D-01
MO Center= 4.2D-01, -1.1D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.180345 8 C s 196 -9.269027 7 C s
51 8.644201 2 C s 22 -7.234693 1 Cl s
279 5.963063 10 C s 254 5.211642 9 C s
138 4.252785 5 C s 76 -4.190397 3 C s
283 -3.906627 10 C s 140 3.693373 5 C py
Vector 114 Occ=0.000000D+00 E= 6.396738D-01
MO Center= 6.6D-01, -1.8D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -18.044669 10 C s 168 17.286291 6 C px
196 -15.944253 7 C s 227 -14.381254 8 C py
51 13.250012 2 C s 197 12.646550 7 C px
225 12.119775 8 C s 255 -12.042037 9 C px
284 -11.961313 10 C px 256 -11.831646 9 C py
Vector 115 Occ=0.000000D+00 E= 6.477967D-01
MO Center= 1.1D+00, 3.9D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.682899 3 C s 283 12.564450 10 C s
225 -12.109497 8 C s 284 11.509948 10 C px
254 -11.384138 9 C s 255 10.225979 9 C px
139 9.162828 5 C px 285 -8.630787 10 C py
192 8.552390 7 C s 256 8.579646 9 C py
Vector 116 Occ=0.000000D+00 E= 6.486093D-01
MO Center= -3.6D-01, -4.4D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.539231 6 C s 168 13.410894 6 C px
197 10.446233 7 C px 284 -10.196070 10 C px
196 -10.066666 7 C s 227 -9.140013 8 C py
139 -8.566213 5 C px 254 7.833792 9 C s
225 -7.634187 8 C s 140 7.048856 5 C py
Vector 117 Occ=0.000000D+00 E= 6.617409D-01
MO Center= 9.2D-01, 6.1D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.305830 7 C s 254 -12.716695 9 C s
284 10.043804 10 C px 80 9.161355 3 C s
167 -8.448266 6 C s 140 -8.280512 5 C py
225 -7.732520 8 C s 221 -7.219740 8 C s
250 6.572780 9 C s 279 -6.285033 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742807D-01
MO Center= 8.3D-01, -3.0D-01, 8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.268919 8 C s 47 7.452433 2 C s
254 7.192630 9 C s 22 -5.916496 1 Cl s
196 -5.673813 7 C s 139 -4.668146 5 C px
284 -4.237559 10 C px 227 4.130668 8 C py
51 -4.104292 2 C s 76 -3.954308 3 C s
Vector 119 Occ=0.000000D+00 E= 6.780993D-01
MO Center= 9.7D-01, 2.6D-01, 6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.455356 2 C s 168 17.395808 6 C px
196 -16.346224 7 C s 80 -15.454595 3 C s
254 15.165124 9 C s 284 -12.498831 10 C px
140 12.063008 5 C py 227 -11.511520 8 C py
197 11.440585 7 C px 255 -10.878248 9 C px
Vector 120 Occ=0.000000D+00 E= 6.829380D-01
MO Center= 8.2D-02, 1.5D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.257219 5 C px 196 -10.531841 7 C s
47 10.312837 2 C s 138 10.247885 5 C s
225 10.015324 8 C s 51 9.529133 2 C s
283 -7.368757 10 C s 254 -6.962792 9 C s
168 6.853931 6 C px 169 6.429539 6 C py
Vector 121 Occ=0.000000D+00 E= 6.875757D-01
MO Center= 4.2D-01, 2.6D-02, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.536485 2 C s 225 -15.231908 8 C s
284 11.438805 10 C px 139 11.135999 5 C px
80 9.427166 3 C s 81 9.324985 3 C px
283 8.666473 10 C s 256 8.345154 9 C py
167 -7.994793 6 C s 285 -7.184498 10 C py
Vector 122 Occ=0.000000D+00 E= 7.041599D-01
MO Center= 1.0D+00, 2.1D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.893469 8 C s 196 -9.664648 7 C s
138 6.556364 5 C s 283 -6.263088 10 C s
284 -5.865335 10 C px 6 5.069887 1 Cl s
22 -3.400111 1 Cl s 250 2.939659 9 C s
256 -2.643713 9 C py 139 2.367465 5 C px
Vector 123 Occ=0.000000D+00 E= 7.093028D-01
MO Center= -1.0D-01, -1.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -21.027299 9 C s 80 20.405151 3 C s
284 13.481722 10 C px 196 11.730958 7 C s
225 -8.981945 8 C s 51 -8.848348 2 C s
140 -8.279026 5 C py 139 8.058990 5 C px
255 7.435223 9 C px 6 6.209303 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.198738D-01
MO Center= 1.1D+00, 1.0D+00, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.589616 8 C s 196 -10.146243 7 C s
284 -7.278605 10 C px 51 -6.178924 2 C s
283 -5.478675 10 C s 138 4.817396 5 C s
254 4.598696 9 C s 80 -3.472544 3 C s
256 -3.321211 9 C py 81 -3.198472 3 C px
Vector 125 Occ=0.000000D+00 E= 7.250989D-01
MO Center= 9.6D-01, 5.4D-04, -7.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.465873 3 C s 80 -4.719342 3 C s
283 -4.311535 10 C s 227 -4.163627 8 C py
279 4.108966 10 C s 255 -4.011720 9 C px
6 -3.973872 1 Cl s 51 3.882818 2 C s
256 -3.392494 9 C py 225 3.220383 8 C s
Vector 126 Occ=0.000000D+00 E= 7.290865D-01
MO Center= 1.9D+00, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.329956 8 C s 51 15.531928 2 C s
192 -9.676039 7 C s 255 9.397386 9 C px
82 8.586975 3 C py 81 8.400373 3 C px
76 -8.135547 3 C s 283 7.578080 10 C s
140 -6.559753 5 C py 227 6.410766 8 C py
Vector 127 Occ=0.000000D+00 E= 7.479172D-01
MO Center= 1.6D-01, -5.7D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.285634 2 C s 80 -16.602202 3 C s
284 -14.389506 10 C px 255 -13.325683 9 C px
76 -12.405974 3 C s 227 -11.619606 8 C py
168 10.936891 6 C px 254 9.888814 9 C s
140 9.059232 5 C py 197 9.013716 7 C px
Vector 128 Occ=0.000000D+00 E= 7.566869D-01
MO Center= 7.5D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.243020 2 C s 168 10.603471 6 C px
80 10.203266 3 C s 196 -9.261571 7 C s
81 8.740537 3 C px 225 -8.316503 8 C s
279 8.097796 10 C s 250 -7.484699 9 C s
169 7.447261 6 C py 254 -7.409836 9 C s
Vector 129 Occ=0.000000D+00 E= 7.675636D-01
MO Center= 1.2D+00, 3.7D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -15.717477 8 C s 51 15.517725 2 C s
196 13.485485 7 C s 227 -12.644256 8 C py
80 -11.098887 3 C s 167 11.075553 6 C s
138 -10.683029 5 C s 139 -10.592941 5 C px
255 -10.614882 9 C px 197 8.447371 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705733D-01
MO Center= 1.1D+00, 8.8D-02, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.146289 3 C s 51 -17.979671 2 C s
284 10.112414 10 C px 138 9.508831 5 C s
254 -9.549909 9 C s 256 7.075677 9 C py
255 6.924689 9 C px 285 -6.843277 10 C py
225 -6.432730 8 C s 283 6.261978 10 C s
Vector 131 Occ=0.000000D+00 E= 7.803783D-01
MO Center= 6.6D-01, 5.5D-02, -9.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.954092 2 C s 139 14.921985 5 C px
80 14.500249 3 C s 254 -12.416704 9 C s
196 -10.290357 7 C s 285 -10.133022 10 C py
163 8.670803 6 C s 138 8.385816 5 C s
81 7.805467 3 C px 167 -7.701216 6 C s
Vector 132 Occ=0.000000D+00 E= 7.838573D-01
MO Center= 1.9D+00, 3.3D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 28.986357 8 C s 51 -20.027461 2 C s
196 -16.343527 7 C s 221 -16.308484 8 C s
284 -13.214975 10 C px 226 -10.472815 8 C px
283 -10.327084 10 C s 250 10.113764 9 C s
254 9.932669 9 C s 138 9.180465 5 C s
Vector 133 Occ=0.000000D+00 E= 7.930395D-01
MO Center= 1.6D+00, 6.0D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 32.328822 8 C s 283 -22.874833 10 C s
254 -22.186019 9 C s 221 -14.985546 8 C s
139 14.775909 5 C px 138 14.502986 5 C s
80 12.800307 3 C s 250 11.653489 9 C s
256 -10.968217 9 C py 134 -8.693027 5 C s
Vector 134 Occ=0.000000D+00 E= 8.005912D-01
MO Center= 1.0D+00, -2.0D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.108146 7 C s 139 -17.854632 5 C px
51 -17.561357 2 C s 225 -16.778680 8 C s
138 -14.441220 5 C s 192 -12.556057 7 C s
168 -10.700195 6 C px 163 10.149344 6 C s
167 9.670283 6 C s 80 -8.600139 3 C s
Vector 135 Occ=0.000000D+00 E= 8.098216D-01
MO Center= -1.6D-01, -1.9D-02, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.023175 2 C s 138 -10.953961 5 C s
196 10.538399 7 C s 80 -10.455841 3 C s
22 -7.704981 1 Cl s 221 6.244797 8 C s
167 -5.565730 6 C s 54 -5.502665 2 C pz
192 -5.000783 7 C s 225 -4.624941 8 C s
Vector 136 Occ=0.000000D+00 E= 8.118847D-01
MO Center= 1.0D+00, -2.4D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.644445 2 C s 196 24.059461 7 C s
254 -13.207823 9 C s 138 -12.727315 5 C s
82 9.342864 3 C py 167 -8.958318 6 C s
285 8.391929 10 C py 140 -8.302371 5 C py
226 8.331964 8 C px 81 7.897047 3 C px
Vector 137 Occ=0.000000D+00 E= 8.200831D-01
MO Center= 1.3D+00, 5.6D-01, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.448641 9 C s 225 19.668947 8 C s
196 14.999138 7 C s 168 -14.745539 6 C px
139 13.993403 5 C px 140 -12.418609 5 C py
167 -11.430784 6 C s 256 -10.156288 9 C py
283 -9.686103 10 C s 250 9.018130 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281226D-01
MO Center= 1.4D+00, 1.0D+00, -1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -13.100187 9 C s 225 12.507788 8 C s
80 9.315412 3 C s 139 8.564293 5 C px
226 -8.187473 8 C px 138 7.416543 5 C s
283 -7.429890 10 C s 168 -6.959403 6 C px
169 5.965583 6 C py 163 5.841663 6 C s
Vector 139 Occ=0.000000D+00 E= 8.296024D-01
MO Center= 1.1D+00, 9.4D-01, -1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.007777 8 C s 254 -15.014432 9 C s
168 -14.195682 6 C px 167 -13.305176 6 C s
139 12.360630 5 C px 80 10.958878 3 C s
140 -10.088155 5 C py 192 8.933031 7 C s
226 -7.860670 8 C px 284 7.779124 10 C px
Vector 140 Occ=0.000000D+00 E= 8.413517D-01
MO Center= 7.2D-01, 1.0D-01, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.230482 9 C s 80 -14.597340 3 C s
196 -12.508040 7 C s 139 -10.834167 5 C px
140 9.424114 5 C py 134 8.244952 5 C s
51 8.015103 2 C s 284 -7.645722 10 C px
168 7.046910 6 C px 138 -5.536788 5 C s
Vector 141 Occ=0.000000D+00 E= 8.523689D-01
MO Center= 4.1D-01, 1.9D-01, -2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 -12.053386 5 C s 76 11.725441 3 C s
225 -10.811188 8 C s 51 10.514312 2 C s
254 10.447641 9 C s 256 10.477563 9 C py
283 8.946035 10 C s 250 -8.756954 9 C s
227 6.209916 8 C py 196 -6.109066 7 C s
Vector 142 Occ=0.000000D+00 E= 8.538637D-01
MO Center= 1.1D+00, 3.6D-01, -9.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 15.175816 9 C s 196 -10.782612 7 C s
168 9.142140 6 C px 76 -8.825077 3 C s
167 8.167267 6 C s 284 -7.246463 10 C px
51 -7.101609 2 C s 80 -7.091936 3 C s
139 -6.917923 5 C px 279 -6.820295 10 C s
Vector 143 Occ=0.000000D+00 E= 8.701856D-01
MO Center= 7.7D-01, 1.5D-01, -1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.229159 5 C s 80 -6.827771 3 C s
192 -6.149588 7 C s 225 5.563133 8 C s
196 5.438249 7 C s 221 -4.846232 8 C s
281 -3.579534 10 C py 81 -3.529240 3 C px
168 -3.485084 6 C px 138 -3.381176 5 C s
Vector 144 Occ=0.000000D+00 E= 8.772351D-01
MO Center= 7.9D-01, 4.2D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.294844 7 C s 163 8.174585 6 C s
51 7.725500 2 C s 225 6.170020 8 C s
254 5.495779 9 C s 76 -5.214264 3 C s
279 -4.514896 10 C s 284 -4.196572 10 C px
82 3.881826 3 C py 134 3.561969 5 C s
Vector 145 Occ=0.000000D+00 E= 8.860996D-01
MO Center= 5.0D-01, 5.2D-01, -2.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.468269 3 C s 138 8.511936 5 C s
279 8.175126 10 C s 196 -7.009411 7 C s
254 -6.432291 9 C s 163 -6.069095 6 C s
168 5.738688 6 C px 197 5.463589 7 C px
109 -4.217386 4 O s 225 -4.173746 8 C s
Vector 146 Occ=0.000000D+00 E= 9.102459D-01
MO Center= 6.6D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.624372 3 C s 139 4.108343 5 C px
254 -4.064628 9 C s 192 3.948818 7 C s
284 3.712605 10 C px 6 -2.782073 1 Cl s
163 -2.786519 6 C s 168 -2.590101 6 C px
255 2.422022 9 C px 256 2.403446 9 C py
Vector 147 Occ=0.000000D+00 E= 9.224004D-01
MO Center= 1.4D+00, 3.0D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.019724 6 C s 192 -15.549057 7 C s
279 14.975245 10 C s 250 -14.134995 9 C s
134 -13.400965 5 C s 221 12.516693 8 C s
227 8.502619 8 C py 254 8.021202 9 C s
255 6.793380 9 C px 225 -6.314740 8 C s
Vector 148 Occ=0.000000D+00 E= 9.378075D-01
MO Center= 2.9D-01, 8.5D-02, -8.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.171230 6 C s 192 -12.952795 7 C s
51 7.958600 2 C s 80 -7.699983 3 C s
227 -6.268737 8 C py 168 6.003524 6 C px
255 -5.894967 9 C px 134 -5.712169 5 C s
139 -5.695236 5 C px 221 5.589485 8 C s
Vector 149 Occ=0.000000D+00 E= 9.605172D-01
MO Center= 1.1D+00, 1.8D-01, -4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -11.504965 7 C s 80 11.343776 3 C s
139 11.269818 5 C px 51 9.563299 2 C s
47 -8.418453 2 C s 192 7.298710 7 C s
138 6.914897 5 C s 250 5.279021 9 C s
81 5.193341 3 C px 254 -5.184180 9 C s
Vector 150 Occ=0.000000D+00 E= 9.631935D-01
MO Center= 3.1D-01, -1.2D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.303344 8 C py 283 10.181120 10 C s
80 9.848081 3 C s 255 9.379767 9 C px
284 9.363927 10 C px 51 -8.639087 2 C s
225 -7.597749 8 C s 256 6.860560 9 C py
197 -6.811696 7 C px 167 -6.005857 6 C s
Vector 151 Occ=0.000000D+00 E= 9.719503D-01
MO Center= 9.7D-01, 7.3D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -12.342588 6 C px 47 11.963364 2 C s
197 -10.321074 7 C px 225 10.360581 8 C s
227 10.135585 8 C py 167 -8.335121 6 C s
51 -7.560716 2 C s 165 7.482973 6 C py
80 -6.206118 3 C s 221 -5.835045 8 C s
Vector 152 Occ=0.000000D+00 E= 9.928057D-01
MO Center= 6.3D-01, -1.8D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -7.619173 10 C s 168 7.350337 6 C px
51 6.479464 2 C s 196 -6.460510 7 C s
227 -5.583983 8 C py 225 5.168418 8 C s
197 5.038782 7 C px 82 4.710569 3 C py
256 -4.537544 9 C py 163 4.382730 6 C s
Vector 153 Occ=0.000000D+00 E= 1.010924D+00
MO Center= 5.8D-01, 6.1D-02, -2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.689038 8 C s 134 4.422102 5 C s
279 -2.977142 10 C s 196 2.912048 7 C s
80 -2.750836 3 C s 168 -2.425076 6 C px
283 -2.378728 10 C s 81 -2.241902 3 C px
284 -2.063714 10 C px 139 -1.988175 5 C px
Vector 154 Occ=0.000000D+00 E= 1.018629D+00
MO Center= 4.7D-01, 1.6D-01, 1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.888414 5 C py 163 -10.680458 6 C s
284 9.638771 10 C px 280 -8.629040 10 C px
167 -8.524992 6 C s 168 -8.342704 6 C px
227 7.857663 8 C py 255 7.578561 9 C px
47 -7.373468 2 C s 80 7.127630 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035383D+00
MO Center= 6.0D-01, 3.4D-01, 2.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.602617 2 C s 192 -9.153780 7 C s
279 6.929663 10 C s 51 -6.251516 2 C s
250 -5.729318 9 C s 167 5.135506 6 C s
221 4.996812 8 C s 76 -4.967400 3 C s
284 -4.551569 10 C px 225 4.268321 8 C s
Vector 156 Occ=0.000000D+00 E= 1.076869D+00
MO Center= 5.1D-01, 4.3D-03, 1.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.291407 5 C s 76 -8.754659 3 C s
51 -5.598031 2 C s 225 4.685459 8 C s
254 4.439433 9 C s 284 -4.336597 10 C px
196 -4.101519 7 C s 77 -4.044975 3 C px
163 -3.367191 6 C s 281 -3.091430 10 C py
Vector 157 Occ=0.000000D+00 E= 1.086472D+00
MO Center= 3.1D-01, 2.1D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.973253 5 C s 136 -8.274170 5 C py
78 7.671740 3 C py 254 6.892042 9 C s
109 -5.962031 4 O s 139 -5.608481 5 C px
163 5.262720 6 C s 168 -5.135765 6 C px
227 4.312619 8 C py 197 -4.194866 7 C px
Vector 158 Occ=0.000000D+00 E= 1.133779D+00
MO Center= 1.0D+00, 2.7D-02, 8.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 18.794965 8 C s 250 -18.721507 9 C s
192 -18.588102 7 C s 134 -16.909217 5 C s
163 14.980880 6 C s 279 15.010239 10 C s
252 -9.500519 9 C py 222 -8.702711 8 C px
47 8.091028 2 C s 80 7.534476 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149788D+00
MO Center= 9.9D-01, 2.9D-01, -8.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.768021 10 C s 250 -13.571466 9 C s
221 8.477490 8 C s 135 -6.874914 5 C px
281 6.262789 10 C py 136 6.126263 5 C py
168 5.115971 6 C px 252 -5.119968 9 C py
197 4.925987 7 C px 77 -4.823884 3 C px
Vector 160 Occ=0.000000D+00 E= 1.153772D+00
MO Center= 8.9D-02, -1.3D-02, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 6.785713 5 C px 163 -5.963836 6 C s
77 5.435987 3 C px 168 -4.929097 6 C px
76 4.867413 3 C s 196 4.640765 7 C s
283 4.585036 10 C s 284 4.595512 10 C px
105 4.068406 4 O s 78 -4.037008 3 C py
Vector 161 Occ=0.000000D+00 E= 1.168019D+00
MO Center= 5.1D-01, 1.2D-01, -1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.050794 10 C s 250 -12.212493 9 C s
221 11.306277 8 C s 254 10.877292 9 C s
80 -9.146397 3 C s 139 -8.330286 5 C px
192 -8.230221 7 C s 281 8.187654 10 C py
136 7.908257 5 C py 252 -5.978164 9 C py
Vector 162 Occ=0.000000D+00 E= 1.181207D+00
MO Center= 2.3D-01, 1.3D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.649689 3 C s 135 7.627187 5 C px
163 -6.992333 6 C s 136 6.539876 5 C py
134 -6.380880 5 C s 80 -6.147107 3 C s
279 5.012611 10 C s 221 4.890467 8 C s
196 4.862390 7 C s 225 4.863156 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194856D+00
MO Center= 6.4D-01, -1.5D-02, 8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.069009 9 C s 139 -8.009022 5 C px
76 -7.640776 3 C s 134 7.443821 5 C s
135 -6.624930 5 C px 80 -6.533284 3 C s
279 6.035550 10 C s 51 -5.833061 2 C s
283 5.027054 10 C s 164 4.418416 6 C px
Vector 164 Occ=0.000000D+00 E= 1.198950D+00
MO Center= 6.7D-01, 4.2D-01, 1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.302986 10 C s 134 -7.974726 5 C s
136 7.729008 5 C py 192 -7.593649 7 C s
138 -7.028475 5 C s 164 6.942435 6 C px
254 6.826251 9 C s 196 6.265624 7 C s
80 -6.061936 3 C s 139 -6.052859 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224402D+00
MO Center= 1.1D-02, 4.3D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.683419 9 C s 80 5.470032 3 C s
225 -4.490519 8 C s 76 -4.419580 3 C s
196 -4.232654 7 C s 109 3.184044 4 O s
284 3.065354 10 C px 136 -3.041411 5 C py
138 2.891812 5 C s 51 -2.822834 2 C s
Vector 166 Occ=0.000000D+00 E= 1.236796D+00
MO Center= 1.4D+00, 7.5D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.552724 6 C s 279 -3.733632 10 C s
192 -2.759221 7 C s 80 -2.418059 3 C s
136 -2.120681 5 C py 82 2.092624 3 C py
81 1.903909 3 C px 165 -1.756337 6 C py
164 1.668192 6 C px 138 -1.634758 5 C s
Vector 167 Occ=0.000000D+00 E= 1.242731D+00
MO Center= 2.6D-01, 4.8D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.532970 5 C s 192 13.403348 7 C s
163 -13.245680 6 C s 279 -11.362485 10 C s
250 10.569092 9 C s 135 9.316352 5 C px
221 -8.567427 8 C s 281 -7.669886 10 C py
252 6.128531 9 C py 164 -6.020052 6 C px
Vector 168 Occ=0.000000D+00 E= 1.251690D+00
MO Center= 1.8D-01, 2.9D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.122651 6 C s 134 -9.906565 5 C s
167 9.827223 6 C s 51 -7.962481 2 C s
139 -7.985089 5 C px 221 7.683551 8 C s
168 7.539880 6 C px 47 -7.354994 2 C s
80 -6.486032 3 C s 254 6.456339 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263353D+00
MO Center= -5.4D-01, 4.0D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.684710 5 C px 80 6.042218 3 C s
134 -5.275098 5 C s 279 5.208276 10 C s
250 -4.919696 9 C s 284 4.796334 10 C px
167 -4.296999 6 C s 254 -4.165341 9 C s
285 -4.054752 10 C py 255 3.869062 9 C px
Vector 170 Occ=0.000000D+00 E= 1.275947D+00
MO Center= 7.5D-01, 3.1D-01, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.055240 10 C s 135 -10.864088 5 C px
76 -10.737539 3 C s 51 -9.321007 2 C s
221 7.934500 8 C s 139 -7.050158 5 C px
254 6.224366 9 C s 77 -5.948603 3 C px
134 -5.850344 5 C s 82 -5.755299 3 C py
Vector 171 Occ=0.000000D+00 E= 1.288803D+00
MO Center= -1.4D-01, 2.1D-01, 3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.715815 10 C s 134 -14.853679 5 C s
250 -12.043046 9 C s 221 9.426469 8 C s
163 8.908209 6 C s 192 -8.825244 7 C s
281 7.803224 10 C py 135 -7.406485 5 C px
196 7.080769 7 C s 251 5.332880 9 C px
Vector 172 Occ=0.000000D+00 E= 1.296903D+00
MO Center= -1.0D+00, 3.7D-01, 4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.705301 2 C s 134 -5.701761 5 C s
105 -5.617115 4 O s 51 -4.858717 2 C s
78 4.457160 3 C py 80 3.628307 3 C s
254 -3.198923 9 C s 192 -3.062333 7 C s
76 -2.920929 3 C s 6 -2.865678 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.314847D+00
MO Center= 8.2D-02, 6.7D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.007778 2 C s 250 -9.187236 9 C s
167 -9.122408 6 C s 284 8.165124 10 C px
76 7.831564 3 C s 196 7.392728 7 C s
81 7.084942 3 C px 138 -6.423570 5 C s
225 -5.875341 8 C s 279 5.546165 10 C s
Vector 174 Occ=0.000000D+00 E= 1.316320D+00
MO Center= 6.4D-01, 2.6D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.214410 2 C s 47 10.386879 2 C s
279 -9.871476 10 C s 76 -9.608080 3 C s
225 -8.502616 8 C s 250 7.231759 9 C s
168 6.185519 6 C px 136 -6.069447 5 C py
78 5.156490 3 C py 197 4.619465 7 C px
Vector 175 Occ=0.000000D+00 E= 1.335271D+00
MO Center= 1.1D+00, 8.8D-02, -3.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.384607 10 C s 192 -4.240598 7 C s
80 -3.832389 3 C s 51 3.540609 2 C s
283 -3.330553 10 C s 284 -3.085199 10 C px
196 -3.027223 7 C s 140 2.878228 5 C py
168 2.872249 6 C px 47 2.746402 2 C s
Vector 176 Occ=0.000000D+00 E= 1.346593D+00
MO Center= 8.3D-01, 1.2D+00, -1.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.902646 7 C s 279 -10.119972 10 C s
76 8.879948 3 C s 164 -7.800663 6 C px
135 7.614380 5 C px 225 -7.057822 8 C s
134 -6.974460 5 C s 196 -6.764732 7 C s
80 6.338711 3 C s 77 5.165455 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358570D+00
MO Center= 8.6D-01, 5.1D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.659295 5 C s 250 -8.154136 9 C s
227 6.661593 8 C py 167 -6.263061 6 C s
80 -6.091127 3 C s 197 -5.960258 7 C px
168 -5.760198 6 C px 254 5.573333 9 C s
223 -4.841542 8 C py 225 4.713776 8 C s
Vector 178 Occ=0.000000D+00 E= 1.366032D+00
MO Center= 6.6D-01, 3.7D-01, -9.4D-04, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.741349 7 C s 227 7.786776 8 C py
167 -7.410045 6 C s 279 -7.365877 10 C s
255 6.548029 9 C px 251 -6.247263 9 C px
168 -6.034715 6 C px 223 -6.013913 8 C py
47 -5.206155 2 C s 197 -4.965265 7 C px
Vector 179 Occ=0.000000D+00 E= 1.384333D+00
MO Center= 2.6D-01, 5.6D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.910061 3 C s 51 -13.450961 2 C s
225 11.911251 8 C s 134 -11.338682 5 C s
135 9.899956 5 C px 168 -9.071050 6 C px
163 -8.987610 6 C s 77 8.092206 3 C px
221 6.285785 8 C s 192 -5.530957 7 C s
Vector 180 Occ=0.000000D+00 E= 1.395666D+00
MO Center= -4.2D-01, 7.5D-02, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.794633 2 C s 82 5.145002 3 C py
250 -4.801958 9 C s 280 4.715316 10 C px
163 4.389353 6 C s 135 -4.239450 5 C px
78 3.859121 3 C py 196 3.728337 7 C s
221 3.726861 8 C s 81 3.570323 3 C px
Vector 181 Occ=0.000000D+00 E= 1.402275D+00
MO Center= -2.3D-01, 6.5D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.234660 3 C s 254 6.032455 9 C s
136 -5.817117 5 C py 47 5.634014 2 C s
196 -5.520504 7 C s 81 -5.346451 3 C px
167 5.274096 6 C s 163 5.070275 6 C s
51 -4.899053 2 C s 78 4.336447 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420070D+00
MO Center= 3.9D-01, 3.0D-02, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.008930 2 C s 192 -5.473078 7 C s
134 -5.354153 5 C s 225 3.188353 8 C s
77 3.127418 3 C px 135 2.781332 5 C px
138 2.678689 5 C s 283 -2.643170 10 C s
6 -2.434384 1 Cl s 255 -2.389573 9 C px
Vector 183 Occ=0.000000D+00 E= 1.438696D+00
MO Center= 1.1D+00, 6.3D-02, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.454565 9 C s 280 -7.310767 10 C px
251 -6.149266 9 C px 196 5.365844 7 C s
225 -4.818430 8 C s 279 -4.718478 10 C s
136 4.177474 5 C py 138 -3.618651 5 C s
168 -3.321758 6 C px 283 3.316230 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456691D+00
MO Center= 6.5D-01, 4.0D-01, -1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.123374 5 C s 279 -10.496326 10 C s
163 -9.170044 6 C s 105 -9.061598 4 O s
76 8.373865 3 C s 168 -4.997700 6 C px
280 -4.816515 10 C px 283 4.823871 10 C s
80 -4.770414 3 C s 251 -4.659158 9 C px
Vector 185 Occ=0.000000D+00 E= 1.465045D+00
MO Center= -6.0D-03, -1.2D-02, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.735023 3 C s 250 7.675215 9 C s
254 -7.434889 9 C s 284 7.068227 10 C px
280 -6.088761 10 C px 192 5.981478 7 C s
225 -5.808158 8 C s 255 5.374074 9 C px
283 5.122128 10 C s 139 4.626032 5 C px
Vector 186 Occ=0.000000D+00 E= 1.469977D+00
MO Center= 1.0D+00, 1.6D-01, -1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.872041 10 C s 134 -10.755033 5 C s
254 -8.346512 9 C s 225 7.067523 8 C s
80 6.780635 3 C s 163 -6.502880 6 C s
139 6.308369 5 C px 283 -5.261712 10 C s
192 5.181449 7 C s 138 4.480916 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485549D+00
MO Center= 9.6D-01, 7.2D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.318490 10 C s 225 7.354908 8 C s
250 -6.269856 9 C s 134 -5.924753 5 C s
283 -5.236085 10 C s 76 -4.950784 3 C s
136 4.821299 5 C py 256 -4.704782 9 C py
51 4.521803 2 C s 196 -4.263864 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498188D+00
MO Center= 1.1D+00, 9.7D-02, -9.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.729293 7 C s 225 -7.277611 8 C s
76 6.821294 3 C s 284 5.966382 10 C px
51 5.457224 2 C s 250 -5.379804 9 C s
105 4.968931 4 O s 77 4.714115 3 C px
254 -4.367282 9 C s 138 -3.748457 5 C s
Vector 189 Occ=0.000000D+00 E= 1.504562D+00
MO Center= 9.7D-01, -3.5D-01, -4.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.151985 10 C s 250 -9.253001 9 C s
134 -7.504102 5 C s 80 -7.447466 3 C s
192 7.216650 7 C s 76 6.234192 3 C s
275 -4.647155 10 C s 254 4.561527 9 C s
138 -4.322898 5 C s 285 3.898865 10 C py
Vector 190 Occ=0.000000D+00 E= 1.509745D+00
MO Center= 1.4D+00, 7.5D-01, -2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.054398 9 C s 192 -7.600310 7 C s
221 -5.965712 8 C s 223 5.167655 8 C py
279 4.600416 10 C s 252 4.000709 9 C py
196 3.010311 7 C s 134 2.978264 5 C s
227 -2.866270 8 C py 283 -2.676568 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516312D+00
MO Center= 1.2D+00, 1.7D-01, -5.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.145870 5 C s 250 -10.837376 9 C s
80 -9.785161 3 C s 139 -8.376931 5 C px
254 8.131113 9 C s 280 7.860714 10 C px
279 6.489211 10 C s 251 6.169490 9 C px
285 4.645703 10 C py 167 4.479257 6 C s
Vector 192 Occ=0.000000D+00 E= 1.524670D+00
MO Center= 1.3D+00, 5.0D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.186410 9 C s 221 -12.075540 8 C s
163 10.261066 6 C s 252 8.297020 9 C py
136 -7.653248 5 C py 223 7.513842 8 C py
227 -7.068510 8 C py 76 6.903838 3 C s
283 -6.837238 10 C s 255 -6.660188 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545352D+00
MO Center= 1.9D+00, 1.2D+00, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.532956 8 C s 250 6.993616 9 C s
139 6.777515 5 C px 134 -6.221155 5 C s
167 -5.816278 6 C s 51 5.061825 2 C s
221 -4.823904 8 C s 227 3.937420 8 C py
80 3.820634 3 C s 223 -3.756001 8 C py
Vector 194 Occ=0.000000D+00 E= 1.547467D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.582886 5 C s 192 -7.749789 7 C s
163 -6.233899 6 C s 80 6.188613 3 C s
255 6.018110 9 C px 225 -4.771074 8 C s
221 4.719159 8 C s 283 4.241743 10 C s
51 -4.220615 2 C s 222 -3.811084 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561560D+00
MO Center= 4.2D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.395595 5 C py 163 -6.921579 6 C s
165 6.325274 6 C py 164 6.239731 6 C px
196 6.218093 7 C s 51 6.080955 2 C s
135 6.078269 5 C px 167 -5.885157 6 C s
134 5.844516 5 C s 105 5.526732 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574702D+00
MO Center= 1.3D+00, 3.7D-01, -6.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.831298 5 C py 279 6.751791 10 C s
221 6.402061 8 C s 192 -6.237866 7 C s
250 -5.593373 9 C s 252 -4.303640 9 C py
164 3.918437 6 C px 223 -3.646849 8 C py
281 3.314423 10 C py 255 3.258353 9 C px
Vector 197 Occ=0.000000D+00 E= 1.580937D+00
MO Center= 1.2D+00, 5.0D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.663693 8 C s 80 -9.182032 3 C s
254 7.556367 9 C s 138 -6.780089 5 C s
169 -6.421438 6 C py 196 6.193963 7 C s
192 -5.324054 7 C s 197 -5.029438 7 C px
139 -4.895208 5 C px 227 4.578807 8 C py
Vector 198 Occ=0.000000D+00 E= 1.599726D+00
MO Center= -4.2D-02, -2.1D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.290341 2 C s 283 -7.086359 10 C s
225 6.494959 8 C s 254 -6.366472 9 C s
196 6.103346 7 C s 250 -5.314089 9 C s
136 -5.265531 5 C py 280 5.067360 10 C px
221 -4.875693 8 C s 227 -4.767557 8 C py
Vector 199 Occ=0.000000D+00 E= 1.626389D+00
MO Center= 1.4D-01, 4.6D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.953216 5 C py 279 8.996572 10 C s
163 -8.442231 6 C s 192 7.928992 7 C s
281 6.794045 10 C py 168 -6.664206 6 C px
196 6.522671 7 C s 76 6.462784 3 C s
165 5.307794 6 C py 254 -4.732012 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635505D+00
MO Center= 1.1D+00, 4.2D-01, -8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.488706 7 C s 134 13.050767 5 C s
279 -11.611671 10 C s 163 -10.121520 6 C s
221 -10.004536 8 C s 250 9.946747 9 C s
47 -6.709238 2 C s 281 -5.075952 10 C py
136 -4.531265 5 C py 222 4.514082 8 C px
Vector 201 Occ=0.000000D+00 E= 1.656504D+00
MO Center= 1.1D-01, 6.1D-02, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.336029 8 C s 47 8.822634 2 C s
163 -6.810938 6 C s 168 -6.471794 6 C px
51 -5.659230 2 C s 134 5.275860 5 C s
165 4.892016 6 C py 136 4.701927 5 C py
135 4.053045 5 C px 43 -3.953219 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675565D+00
MO Center= -1.6D-01, -2.0D-01, 7.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.679581 2 C s 134 16.711574 5 C s
80 -16.406190 3 C s 279 -15.583352 10 C s
254 11.737113 9 C s 76 -11.137044 3 C s
47 9.483348 2 C s 163 -8.630970 6 C s
138 -8.132104 5 C s 284 -7.197910 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688109D+00
MO Center= 1.3D+00, 3.7D-01, -2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.771536 8 C s 196 -15.046938 7 C s
221 -10.961836 8 C s 138 7.656441 5 C s
283 -7.420846 10 C s 192 6.991046 7 C s
226 -6.988396 8 C px 134 -6.938644 5 C s
250 5.645778 9 C s 139 5.600394 5 C px
Vector 204 Occ=0.000000D+00 E= 1.695750D+00
MO Center= 2.0D+00, 5.4D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.502781 8 C s 221 -17.924321 8 C s
192 16.501967 7 C s 196 -15.109068 7 C s
250 14.848705 9 C s 279 -12.202093 10 C s
138 11.375025 5 C s 283 -10.138612 10 C s
51 -9.848512 2 C s 163 -9.396317 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704676D+00
MO Center= 1.1D+00, 8.4D-01, -1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.817728 9 C s 163 -18.456753 6 C s
51 -17.590876 2 C s 139 -13.962398 5 C px
196 -12.346702 7 C s 192 12.254223 7 C s
225 -10.697029 8 C s 140 10.372218 5 C py
283 9.813864 10 C s 167 9.172379 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708512D+00
MO Center= 7.8D-01, -6.0D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.005067 7 C s 279 -16.477885 10 C s
51 -14.974756 2 C s 250 12.674415 9 C s
134 9.842765 5 C s 163 -9.185677 6 C s
254 -7.610749 9 C s 140 -7.350018 5 C py
168 -6.888791 6 C px 221 -6.100656 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746443D+00
MO Center= 2.1D-02, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.347410 7 C s 134 -7.836611 5 C s
76 7.769349 3 C s 138 -6.874397 5 C s
47 -6.453200 2 C s 163 6.191388 6 C s
72 -4.281969 3 C s 139 -4.235357 5 C px
225 -4.219725 8 C s 80 -4.139382 3 C s
Vector 208 Occ=0.000000D+00 E= 1.780405D+00
MO Center= 6.9D-01, 5.2D-01, 8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.528804 3 C s 47 4.364317 2 C s
135 3.805493 5 C px 138 3.582258 5 C s
225 3.584681 8 C s 76 3.299074 3 C s
254 -2.856489 9 C s 285 -2.491929 10 C py
139 2.461753 5 C px 78 2.433226 3 C py
Vector 209 Occ=0.000000D+00 E= 1.814887D+00
MO Center= -7.8D-01, 3.1D-01, 3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.075133 2 C s 51 -10.110776 2 C s
168 -7.318190 6 C px 135 5.923086 5 C px
77 5.749193 3 C px 80 5.270728 3 C s
134 -4.777575 5 C s 140 -4.700770 5 C py
225 4.665744 8 C s 255 4.592804 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852727D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.092399 6 C px 227 -8.391994 8 C py
167 7.763053 6 C s 197 7.300066 7 C px
134 -6.346022 5 C s 255 -5.885712 9 C px
51 5.434467 2 C s 165 -5.266943 6 C py
140 5.153397 5 C py 136 -5.092026 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870512D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.653956 5 C s 250 7.479525 9 C s
279 -7.273538 10 C s 163 -6.405228 6 C s
281 -5.063895 10 C py 76 -4.478856 3 C s
6 3.772776 1 Cl s 330 3.391890 14 H s
221 -3.097901 8 C s 168 2.733463 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894339D+00
MO Center= 2.1D-01, -2.8D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.323323 1 Cl s 227 5.913340 8 C py
197 -4.578846 7 C px 283 4.593813 10 C s
255 4.464913 9 C px 47 -3.771613 2 C s
168 -3.658250 6 C px 284 3.674672 10 C px
51 -3.271525 2 C s 167 -3.276568 6 C s
Vector 213 Occ=0.000000D+00 E= 1.919600D+00
MO Center= -7.4D-01, -1.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.123321 1 Cl s 225 -4.429226 8 C s
47 -3.774317 2 C s 22 -3.402370 1 Cl s
37 -3.257681 1 Cl dzz 32 -3.117415 1 Cl dxx
35 -3.108029 1 Cl dyy 139 -3.113627 5 C px
135 -2.803663 5 C px 76 -2.395952 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947476D+00
MO Center= 4.8D-01, 6.8D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.414578 6 C s 227 -4.152739 8 C py
197 3.978440 7 C px 284 -3.346765 10 C px
283 -3.309266 10 C s 255 -3.274586 9 C px
340 3.232379 15 H s 169 3.179344 6 C py
51 -3.139979 2 C s 138 2.976778 5 C s
Vector 215 Occ=0.000000D+00 E= 1.969728D+00
MO Center= -6.1D-01, 2.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.364049 1 Cl s 279 7.164512 10 C s
250 -4.483119 9 C s 136 4.354186 5 C py
281 2.993108 10 C py 135 -2.823999 5 C px
47 -2.782463 2 C s 35 -2.273821 1 Cl dyy
254 2.275779 9 C s 22 -2.249251 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054867D+00
MO Center= -9.3D-01, 7.2D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.944255 2 C s 6 -6.079148 1 Cl s
43 -4.599328 2 C s 90 3.866313 3 C dxx
105 -3.610857 4 O s 72 2.879221 3 C s
64 -2.803929 2 C dyy 148 -2.731300 5 C dxx
66 -2.646669 2 C dzz 22 2.613989 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.127477D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.151584 8 C s 135 4.243955 5 C px
223 -4.261496 8 C py 251 -3.962114 9 C px
280 -3.306964 10 C px 294 3.235380 10 C dxy
136 3.198979 5 C py 279 -3.187174 10 C s
252 -3.046281 9 C py 165 2.907344 6 C py
Vector 218 Occ=0.000000D+00 E= 2.152127D+00
MO Center= 2.0D+00, 4.1D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.808157 9 C s 279 -4.762509 10 C s
265 4.231122 9 C dxy 236 3.635831 8 C dxy
294 3.594077 10 C dxy 51 3.509186 2 C s
223 3.132407 8 C py 254 2.447020 9 C s
136 -2.398519 5 C py 196 -2.367273 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188429D+00
MO Center= 6.0D-01, 1.2D+00, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.836353 7 C s 134 -3.266170 5 C s
207 -3.064207 7 C dxy 51 2.871494 2 C s
135 2.835802 5 C px 225 -2.665546 8 C s
164 -2.503934 6 C px 151 -2.450899 5 C dyy
238 -2.200994 8 C dyy 178 -2.085743 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.200957D+00
MO Center= 8.4D-01, 9.1D-01, -4.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.253665 8 C dyy 265 -4.659428 9 C dxy
279 4.068212 10 C s 207 3.981680 7 C dxy
178 3.862933 6 C dxy 294 -3.735021 10 C dxy
136 3.472231 5 C py 206 -3.251037 7 C dxx
130 -3.175237 5 C s 47 -3.069874 2 C s
Vector 221 Occ=0.000000D+00 E= 2.240576D+00
MO Center= 3.3D-01, 7.2D-01, 6.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.690055 3 C s 275 -5.490475 10 C s
134 -5.035466 5 C s 151 4.844097 5 C dyy
177 -4.574675 6 C dxx 130 4.194916 5 C s
149 -4.068641 5 C dxy 296 -3.692769 10 C dyy
196 -3.462800 7 C s 188 3.437141 7 C s
Vector 222 Occ=0.000000D+00 E= 2.296016D+00
MO Center= -1.6D-01, 4.5D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.700734 16 H s 149 4.331931 5 C dxy
91 4.031620 3 C dxy 246 3.978225 9 C s
296 -3.910475 10 C dyy 293 -3.840604 10 C dxx
148 3.537299 5 C dxx 76 3.512651 3 C s
275 -3.450685 10 C s 267 3.424416 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396968D+00
MO Center= 3.1D-01, 1.8D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.335524 10 C dxy 350 -6.318235 16 H s
178 -5.021720 6 C dxy 148 -4.900746 5 C dxx
254 -4.716378 9 C s 296 4.619654 10 C dyy
284 4.493166 10 C px 320 -4.113472 13 H s
151 4.035791 5 C dyy 225 -4.019329 8 C s
Vector 224 Occ=0.000000D+00 E= 2.423581D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.599376 9 C s 51 -2.276973 2 C s
196 2.140329 7 C s 320 1.828880 13 H s
235 1.764287 8 C dxx 330 -1.764063 14 H s
148 1.726669 5 C dxx 17 1.648810 1 Cl py
77 -1.646001 3 C px 178 1.616308 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455385D+00
MO Center= -2.1D+00, -1.5D+00, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.411898 7 C s 225 -2.337007 8 C s
47 2.206976 2 C s 140 -2.178991 5 C py
284 2.095396 10 C px 255 2.071516 9 C px
178 -1.866174 6 C dxy 283 1.849267 10 C s
51 -1.720412 2 C s 294 1.721409 10 C dxy
Vector 226 Occ=0.000000D+00 E= 2.472795D+00
MO Center= 1.3D+00, 2.7D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.671104 15 H s 265 10.013717 9 C dxy
350 -8.457697 16 H s 294 8.135627 10 C dxy
267 -7.946328 9 C dyy 250 6.872660 9 C s
296 6.653533 10 C dyy 330 -6.565021 14 H s
235 6.376286 8 C dxx 246 -6.204314 9 C s
Vector 227 Occ=0.000000D+00 E= 2.516807D+00
MO Center= -2.2D+00, -1.5D+00, -4.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.504627 3 C s 51 5.419443 2 C s
134 3.938529 5 C s 225 -2.970656 8 C s
81 2.470627 3 C px 47 2.186693 2 C s
168 2.168630 6 C px 82 2.082042 3 C py
196 -1.797269 7 C s 139 1.625235 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552368D+00
MO Center= -2.2D+00, -1.6D+00, -9.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.679060 3 C s 284 6.545931 10 C px
283 4.551706 10 C s 168 -4.430305 6 C px
254 -4.411864 9 C s 225 -4.388771 8 C s
255 4.107711 9 C px 279 4.043625 10 C s
196 3.929411 7 C s 227 3.716493 8 C py
Vector 229 Occ=0.000000D+00 E= 2.563999D+00
MO Center= -2.1D+00, -1.6D+00, -5.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.995667 2 C s 50 -1.721962 2 C pz
151 1.487850 5 C dyy 265 1.423431 9 C dxy
294 1.315969 10 C dxy 16 -1.243676 1 Cl px
78 1.225938 3 C py 105 1.222175 4 O s
225 1.205378 8 C s 17 -1.155833 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636940D+00
MO Center= -1.7D+00, -5.6D-01, 1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.580777 2 C s 149 -3.622842 5 C dxy
196 -3.169933 7 C s 250 -3.171410 9 C s
91 -3.058102 3 C dxy 82 3.001636 3 C py
81 2.897508 3 C px 134 2.602528 5 C s
296 -2.446411 10 C dyy 168 2.409799 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647667D+00
MO Center= -2.1D+00, -1.3D+00, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.673202 3 C s 284 3.905199 10 C px
105 3.861667 4 O s 254 -3.783646 9 C s
51 -3.689423 2 C s 255 3.502730 9 C px
285 -3.116041 10 C py 227 2.653008 8 C py
283 2.643480 10 C s 78 -2.599363 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675047D+00
MO Center= -1.4D+00, -3.0D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.175302 10 C s 196 4.135492 7 C s
149 -4.076795 5 C dxy 51 3.787798 2 C s
91 -3.643350 3 C dxy 138 -3.439379 5 C s
296 -3.427823 10 C dyy 250 -3.377754 9 C s
350 3.349999 16 H s 275 -3.307923 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732198D+00
MO Center= -1.6D+00, 8.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.613147 4 O s 78 -5.662499 3 C py
107 -4.474374 4 O py 47 -4.410876 2 C s
134 -4.380147 5 C s 51 -4.093208 2 C s
91 3.653534 3 C dxy 109 3.626779 4 O s
77 3.348445 3 C px 72 -3.146688 3 C s
Vector 234 Occ=0.000000D+00 E= 2.800516D+00
MO Center= -1.0D+00, -8.3D-01, 7.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.009977 1 Cl s 105 -3.232227 4 O s
51 -2.792455 2 C s 225 2.682245 8 C s
134 2.615092 5 C s 196 -2.056003 7 C s
279 -1.695323 10 C s 78 1.584350 3 C py
22 1.468414 1 Cl s 138 1.417245 5 C s
Vector 235 Occ=0.000000D+00 E= 2.818127D+00
MO Center= 8.7D-01, -7.2D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.138152 1 Cl s 51 -2.933323 2 C s
80 2.695213 3 C s 138 2.213502 5 C s
139 2.176806 5 C px 254 -2.051030 9 C s
250 1.921509 9 C s 47 -1.904005 2 C s
196 -1.779832 7 C s 279 -1.542638 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916232D+00
MO Center= -1.9D-01, -4.8D-02, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.003267 3 C s 47 3.021330 2 C s
300 -2.873802 11 H s 196 -2.640517 7 C s
285 -2.545801 10 C py 76 -2.234160 3 C s
256 2.132225 9 C py 284 2.043773 10 C px
255 1.909122 9 C px 51 -1.865262 2 C s
Vector 237 Occ=0.000000D+00 E= 2.964994D+00
MO Center= 2.2D+00, 2.7D-01, -4.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.177337 8 C pz 279 1.134792 10 C s
196 -0.938543 7 C s 216 -0.894050 8 C pz
352 -0.893177 16 H s 76 -0.880577 3 C s
135 -0.853129 5 C px 302 0.853244 11 H s
278 -0.746673 10 C pz 285 -0.742782 10 C py
Vector 238 Occ=0.000000D+00 E= 2.972552D+00
MO Center= 1.8D+00, 5.5D-01, -2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.487323 2 C s 139 2.459141 5 C px
254 -2.042817 9 C s 82 2.018391 3 C py
81 1.635709 3 C px 283 -1.615556 10 C s
279 -1.428963 10 C s 83 -1.344939 3 C pz
227 -1.310150 8 C py 168 1.276011 6 C px
Vector 239 Occ=0.000000D+00 E= 2.986834D+00
MO Center= -9.9D-02, -4.1D-01, 4.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.458700 9 C s 310 3.868150 12 H s
51 3.637565 2 C s 80 -3.494071 3 C s
340 3.428258 15 H s 134 2.697529 5 C s
77 -2.565313 3 C px 284 -2.245967 10 C px
135 -2.180605 5 C px 48 2.088925 2 C px
Vector 240 Occ=0.000000D+00 E= 3.010851D+00
MO Center= 1.7D+00, 4.9D-02, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.978379 2 C s 254 -3.584964 9 C s
340 -3.081153 15 H s 330 -2.634882 14 H s
310 2.596334 12 H s 139 2.283807 5 C px
196 2.259521 7 C s 252 -1.950184 9 C py
250 -1.936628 9 C s 167 -1.694490 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034600D+00
MO Center= 7.0D-01, 2.4D-01, 9.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.022771 2 C s 310 -2.486495 12 H s
81 1.963340 3 C px 139 1.637780 5 C px
163 1.599508 6 C s 168 1.384975 6 C px
43 1.370656 2 C s 135 -1.351245 5 C px
83 -1.204142 3 C pz 254 -1.206073 9 C s
Vector 242 Occ=0.000000D+00 E= 3.060286D+00
MO Center= 9.2D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.261144 2 C s 300 -3.906388 11 H s
76 -3.337559 3 C s 78 2.616544 3 C py
163 2.323638 6 C s 135 -2.097037 5 C px
48 1.861135 2 C px 350 1.714940 16 H s
136 -1.491016 5 C py 77 -1.461618 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091570D+00
MO Center= -8.8D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.674752 2 C s 279 2.436418 10 C s
47 -2.284494 2 C s 196 -2.067528 7 C s
134 -1.900115 5 C s 76 1.771970 3 C s
250 -1.696167 9 C s 78 -1.617630 3 C py
310 1.512290 12 H s 254 1.154406 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134367D+00
MO Center= 6.7D-01, 9.9D-01, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.841840 13 H s 350 -4.188861 16 H s
163 3.878832 6 C s 281 -3.291771 10 C py
159 -3.221060 6 C s 196 3.106457 7 C s
279 -3.067140 10 C s 250 3.008261 9 C s
165 -2.754661 6 C py 192 -2.509062 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149657D+00
MO Center= 1.4D+00, 4.9D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.694648 5 C s 330 3.615466 14 H s
225 3.438312 8 C s 283 -3.276168 10 C s
51 3.162712 2 C s 76 -3.071394 3 C s
222 -3.012472 8 C px 47 2.545972 2 C s
163 -2.554498 6 C s 221 2.338139 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196483D+00
MO Center= 1.2D+00, 1.9D-02, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.045505 2 C s 167 -3.858518 6 C s
135 3.727662 5 C px 47 3.582060 2 C s
221 3.493231 8 C s 139 3.414471 5 C px
254 -3.430277 9 C s 279 -3.232901 10 C s
196 3.133326 7 C s 105 -3.088778 4 O s
Vector 247 Occ=0.000000D+00 E= 3.227760D+00
MO Center= 4.6D-01, 3.0D-01, 8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.562851 3 C s 225 2.485522 8 C s
284 -2.447125 10 C px 167 1.906117 6 C s
283 -1.844688 10 C s 81 -1.810668 3 C px
149 1.658286 5 C dxy 227 -1.636444 8 C py
255 -1.540646 9 C px 51 -1.454012 2 C s
Vector 248 Occ=0.000000D+00 E= 3.247774D+00
MO Center= 1.2D+00, 2.5D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.914933 2 C s 47 1.855887 2 C s
300 -1.628696 11 H s 284 -1.548180 10 C px
221 1.520086 8 C s 196 -1.415352 7 C s
80 -1.239160 3 C s 168 1.236132 6 C px
197 1.052090 7 C px 255 -1.038784 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270983D+00
MO Center= 6.9D-01, 6.2D-01, 5.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.504730 6 C s 168 3.207930 6 C px
196 -3.084142 7 C s 254 2.925033 9 C s
105 -2.589657 4 O s 284 -2.553842 10 C px
140 2.314214 5 C py 350 -2.046303 16 H s
296 1.881551 10 C dyy 255 -1.867612 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279761D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.270889 6 C px 196 -2.139857 7 C s
51 1.804711 2 C s 254 1.618242 9 C s
140 1.319268 5 C py 167 1.271311 6 C s
284 -1.196843 10 C px 197 1.149685 7 C px
300 -1.073427 11 H s 255 -1.049449 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303941D+00
MO Center= 2.5D-02, 7.1D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.321701 4 O s 167 -2.800042 6 C s
80 2.705980 3 C s 254 -2.517216 9 C s
168 -2.472324 6 C px 140 -2.412086 5 C py
279 2.375468 10 C s 221 2.128764 8 C s
227 2.059461 8 C py 109 -2.048020 4 O s
Vector 252 Occ=0.000000D+00 E= 3.336066D+00
MO Center= -2.7D-01, -5.1D-02, 5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.905831 2 C s 51 2.502874 2 C s
310 2.490786 12 H s 225 2.444828 8 C s
48 2.258551 2 C px 105 -2.006392 4 O s
139 1.868160 5 C px 167 -1.827048 6 C s
300 -1.661619 11 H s 82 1.572921 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339291D+00
MO Center= 6.5D-02, 3.2D-01, 2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.026411 4 O s 80 5.731591 3 C s
134 -3.115643 5 C s 254 -2.986757 9 C s
284 2.978809 10 C px 250 2.667786 9 C s
225 -2.324861 8 C s 255 2.262013 9 C px
47 -2.235861 2 C s 136 2.163115 5 C py
Vector 254 Occ=0.000000D+00 E= 3.364750D+00
MO Center= 1.2D+00, 9.4D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.132950 4 O s 51 4.634874 2 C s
134 4.076966 5 C s 279 -3.822838 10 C s
80 3.239733 3 C s 221 -3.124068 8 C s
163 -2.527118 6 C s 250 2.487663 9 C s
252 2.496628 9 C py 281 -2.412008 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383499D+00
MO Center= 1.5D+00, 3.0D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.901467 5 C s 221 -6.564989 8 C s
279 -6.386133 10 C s 250 6.131426 9 C s
225 4.840628 8 C s 163 -4.633301 6 C s
281 -4.207021 10 C py 252 3.659382 9 C py
283 -3.345633 10 C s 135 3.129271 5 C px
Vector 256 Occ=0.000000D+00 E= 3.420945D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.447715 9 C s 105 -3.275619 4 O s
320 2.352207 13 H s 164 2.254740 6 C px
47 2.106837 2 C s 78 2.088226 3 C py
280 -2.063188 10 C px 300 -1.925068 11 H s
279 -1.853638 10 C s 169 -1.797324 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437385D+00
MO Center= -1.6D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.658267 5 C s 300 -3.127045 11 H s
47 -2.968133 2 C s 43 2.493252 2 C s
225 2.207955 8 C s 51 -2.057152 2 C s
105 -1.966286 4 O s 62 -1.913690 2 C dxy
310 -1.752495 12 H s 283 -1.738562 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462933D+00
MO Center= 1.5D+00, 3.0D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.083748 9 C s 76 -2.300076 3 C s
80 -1.897031 3 C s 134 1.780543 5 C s
283 -1.504130 10 C s 285 1.504038 10 C py
139 -1.481381 5 C px 246 -1.321936 9 C s
256 -1.260057 9 C py 284 -1.204825 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467535D+00
MO Center= 1.8D+00, 1.8D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.420762 9 C s 196 2.149405 7 C s
139 -1.831790 5 C px 135 -1.721214 5 C px
80 -1.712399 3 C s 246 -1.687319 9 C s
138 -1.635924 5 C s 136 1.518933 5 C py
225 -1.406781 8 C s 330 -1.366019 14 H s
Vector 260 Occ=0.000000D+00 E= 3.483125D+00
MO Center= 1.0D+00, 2.0D-01, -3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.914151 5 C px 255 1.839572 9 C px
167 -1.632428 6 C s 139 1.565460 5 C px
226 -1.541246 8 C px 196 -1.425013 7 C s
264 1.384559 9 C dxx 80 1.350626 3 C s
281 -1.346431 10 C py 227 1.297320 8 C py
Vector 261 Occ=0.000000D+00 E= 3.490269D+00
MO Center= 1.1D+00, 4.6D-01, -7.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.506419 8 C s 51 2.168162 2 C s
134 -1.988189 5 C s 105 -1.886836 4 O s
340 -1.484887 15 H s 225 -1.469045 8 C s
47 1.420055 2 C s 78 1.252553 3 C py
22 -1.011665 1 Cl s 217 -0.992326 8 C s
Vector 262 Occ=0.000000D+00 E= 3.498665D+00
MO Center= -6.8D-01, -5.2D-01, 5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.315328 5 C s 250 3.496150 9 C s
51 -3.363028 2 C s 76 2.606651 3 C s
225 2.606159 8 C s 135 2.519531 5 C px
163 -2.511752 6 C s 105 -2.471465 4 O s
279 -2.399881 10 C s 281 -2.268538 10 C py
Vector 263 Occ=0.000000D+00 E= 3.509196D+00
MO Center= 1.4D+00, 2.9D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.119659 9 C s 51 2.417912 2 C s
47 2.106143 2 C s 76 -2.003199 3 C s
251 -1.643904 9 C px 80 -1.603481 3 C s
330 -1.596166 14 H s 164 1.496883 6 C px
246 -1.458871 9 C s 222 1.398388 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541925D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.074601 9 C s 76 2.431803 3 C s
163 -2.429129 6 C s 80 -2.402469 3 C s
225 2.063897 8 C s 284 -1.958869 10 C px
105 -1.896639 4 O s 279 -1.669802 10 C s
280 -1.512425 10 C px 136 1.287632 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558580D+00
MO Center= 1.3D+00, 4.3D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.618890 6 C s 250 -4.072060 9 C s
279 3.711980 10 C s 138 -2.876700 5 C s
281 2.711131 10 C py 225 -2.359107 8 C s
135 -2.289254 5 C px 254 2.013940 9 C s
139 -1.962584 5 C px 192 -1.921316 7 C s
Vector 266 Occ=0.000000D+00 E= 3.560997D+00
MO Center= 4.9D-01, 2.7D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.143766 5 C s 78 2.126577 3 C py
76 -2.106367 3 C s 80 1.979003 3 C s
136 -1.838408 5 C py 279 -1.796860 10 C s
281 -1.701682 10 C py 254 -1.420485 9 C s
47 1.411502 2 C s 285 -1.386689 10 C py
Vector 267 Occ=0.000000D+00 E= 3.586285D+00
MO Center= 9.2D-02, 2.5D-02, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.827940 5 C s 51 2.598763 2 C s
78 2.074229 3 C py 136 -1.729248 5 C py
275 -1.630854 10 C s 192 -1.493629 7 C s
350 1.384389 16 H s 296 -1.306303 10 C dyy
76 -1.296324 3 C s 62 1.270099 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599127D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.861097 8 C s 134 3.776896 5 C s
279 3.671050 10 C s 221 -3.505030 8 C s
192 -2.781730 7 C s 256 2.657540 9 C py
252 2.238471 9 C py 149 -2.079044 5 C dxy
285 -2.037949 10 C py 76 -1.934360 3 C s
Vector 269 Occ=0.000000D+00 E= 3.619316D+00
MO Center= 9.1D-01, 2.1D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.183678 10 C s 134 -5.669762 5 C s
250 -4.865405 9 C s 275 -3.222667 10 C s
281 3.184743 10 C py 221 2.942709 8 C s
136 2.486998 5 C py 252 -2.441112 9 C py
340 -2.161906 15 H s 246 2.056634 9 C s
Vector 270 Occ=0.000000D+00 E= 3.648211D+00
MO Center= 1.1D+00, 4.6D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.091872 3 C s 221 5.963343 8 C s
192 -4.727274 7 C s 168 -4.050826 6 C px
254 -3.861490 9 C s 340 -3.547566 15 H s
135 3.471406 5 C px 252 -3.384876 9 C py
136 3.329079 5 C py 139 3.008094 5 C px
Vector 271 Occ=0.000000D+00 E= 3.658751D+00
MO Center= 1.9D-01, 6.3D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.473605 2 C s 79 -1.371659 3 C pz
94 1.309356 3 C dyz 49 1.278641 2 C py
167 -1.257619 6 C s 81 1.147004 3 C px
310 -1.142983 12 H s 64 1.114541 2 C dyy
250 -1.111712 9 C s 284 1.110483 10 C px
Vector 272 Occ=0.000000D+00 E= 3.663206D+00
MO Center= 5.1D-01, 2.5D-02, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.041818 10 C s 134 -4.483163 5 C s
250 -4.385942 9 C s 221 3.787515 8 C s
105 3.404142 4 O s 136 3.183889 5 C py
192 -3.169309 7 C s 254 -2.978379 9 C s
78 -2.527702 3 C py 139 2.387283 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671092D+00
MO Center= -3.6D-01, -2.8D-01, 5.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -6.420709 9 C s 47 6.085952 2 C s
279 4.959441 10 C s 51 -4.315027 2 C s
192 -4.069543 7 C s 221 4.083194 8 C s
80 3.676645 3 C s 134 -3.466893 5 C s
254 -3.137345 9 C s 196 2.810682 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678383D+00
MO Center= 1.7D+00, 5.5D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.349478 9 C s 134 -5.156043 5 C s
80 4.993087 3 C s 139 4.185349 5 C px
225 3.346116 8 C s 138 3.304851 5 C s
163 2.688097 6 C s 283 -2.632678 10 C s
192 -2.499344 7 C s 164 -2.128481 6 C px
Vector 275 Occ=0.000000D+00 E= 3.693952D+00
MO Center= 5.4D-01, 3.0D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.241112 3 C s 250 5.129273 9 C s
279 -4.168769 10 C s 135 4.055217 5 C px
221 -3.371535 8 C s 163 -3.013752 6 C s
280 -2.783461 10 C px 51 -2.672498 2 C s
251 -2.136954 9 C px 77 1.825956 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731552D+00
MO Center= 1.4D+00, -2.5D-02, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.093958 3 C s 279 -2.994359 10 C s
47 2.855556 2 C s 138 2.360720 5 C s
192 1.870796 7 C s 196 -1.835255 7 C s
49 1.664318 2 C py 78 1.643483 3 C py
254 -1.644568 9 C s 135 1.621658 5 C px
Vector 277 Occ=0.000000D+00 E= 3.734745D+00
MO Center= 1.2D+00, 1.6D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.708619 10 C s 136 5.713838 5 C py
134 -4.282465 5 C s 78 -3.837355 3 C py
47 -3.383009 2 C s 105 3.098241 4 O s
149 -2.453643 5 C dxy 163 -2.162915 6 C s
281 1.917854 10 C py 164 1.882073 6 C px
Vector 278 Occ=0.000000D+00 E= 3.750214D+00
MO Center= 1.1D+00, 2.3D-01, -3.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.169836 10 C s 136 1.775350 5 C py
254 1.766408 9 C s 80 -1.719137 3 C s
139 -1.445156 5 C px 310 -1.417986 12 H s
192 -1.305879 7 C s 134 1.226503 5 C s
47 -1.150504 2 C s 44 -1.115290 2 C px
Vector 279 Occ=0.000000D+00 E= 3.768563D+00
MO Center= 3.5D-01, 1.3D-01, 2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.806995 10 C s 250 -4.466966 9 C s
51 4.106274 2 C s 192 -3.887718 7 C s
136 3.423840 5 C py 138 -3.341548 5 C s
196 3.081501 7 C s 135 -3.008153 5 C px
281 2.704098 10 C py 80 -2.662102 3 C s
Vector 280 Occ=0.000000D+00 E= 3.773961D+00
MO Center= 1.3D+00, 7.5D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.910884 6 C s 192 -3.334287 7 C s
221 2.024133 8 C s 136 -1.993374 5 C py
134 -1.750439 5 C s 250 -1.494138 9 C s
51 1.334294 2 C s 94 -1.284603 3 C dyz
76 1.154688 3 C s 152 1.106192 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806403D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.975562 7 C s 254 -3.510503 9 C s
196 2.878845 7 C s 77 -2.354977 3 C px
135 -2.056359 5 C px 221 -2.056832 8 C s
340 -2.026114 15 H s 267 1.996827 9 C dyy
163 -1.930656 6 C s 227 -1.783311 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818085D+00
MO Center= 1.4D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.548119 7 C s 221 -4.263325 8 C s
279 -3.424491 10 C s 250 3.105613 9 C s
227 -3.081006 8 C py 255 -2.665251 9 C px
196 2.569470 7 C s 76 -2.505673 3 C s
222 2.461598 8 C px 136 -2.394615 5 C py
Vector 283 Occ=0.000000D+00 E= 3.825807D+00
MO Center= 1.2D+00, 6.3D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.394685 6 C s 192 -7.094129 7 C s
250 -5.812910 9 C s 134 -5.568296 5 C s
221 4.706690 8 C s 136 -4.248971 5 C py
279 3.493034 10 C s 165 -3.375012 6 C py
135 -3.324871 5 C px 254 2.794769 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848199D+00
MO Center= 1.4D+00, 4.7D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.902659 5 C s 192 6.599314 7 C s
221 -5.374586 8 C s 163 -5.137834 6 C s
227 3.705748 8 C py 279 -3.497927 10 C s
194 -3.062735 7 C py 223 -2.998371 8 C py
281 -2.967115 10 C py 168 -2.699847 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868790D+00
MO Center= 1.3D+00, 7.0D-01, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.791477 7 C s 163 -9.063120 6 C s
279 -8.871958 10 C s 221 -8.124195 8 C s
134 7.779424 5 C s 250 6.815209 9 C s
135 5.815372 5 C px 281 -4.147244 10 C py
194 -3.502937 7 C py 165 3.188651 6 C py
Vector 286 Occ=0.000000D+00 E= 3.873870D+00
MO Center= 3.5D-01, 4.9D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.606760 7 C s 279 -8.995802 10 C s
51 7.504588 2 C s 250 7.228923 9 C s
221 -6.056970 8 C s 163 -5.762981 6 C s
225 -5.529569 8 C s 134 4.966591 5 C s
135 4.394059 5 C px 164 -3.591854 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915652D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.485580 8 C s 76 4.362902 3 C s
135 4.067565 5 C px 254 -3.798590 9 C s
192 3.663351 7 C s 250 3.492177 9 C s
163 -2.991979 6 C s 275 2.933887 10 C s
279 -2.943226 10 C s 77 2.764325 3 C px
Vector 288 Occ=0.000000D+00 E= 3.927661D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.664333 8 C s 163 -3.536461 6 C s
135 3.399161 5 C px 192 3.064431 7 C s
196 2.916479 7 C s 51 2.879280 2 C s
254 -2.784668 9 C s 76 2.753976 3 C s
279 -2.747808 10 C s 250 2.597199 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950675D+00
MO Center= 9.4D-01, 5.3D-01, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.219358 7 C s 163 -4.227469 6 C s
192 3.190129 7 C s 254 -3.198158 9 C s
76 2.863957 3 C s 47 -2.386011 2 C s
236 -2.147106 8 C dxy 225 -2.046302 8 C s
105 2.035302 4 O s 193 -1.979314 7 C px
Vector 290 Occ=0.000000D+00 E= 4.000600D+00
MO Center= 6.5D-01, 3.5D-01, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.683961 10 C dyy 350 -4.248371 16 H s
135 -3.632371 5 C px 149 3.266869 5 C dxy
51 -3.093732 2 C s 225 -3.070880 8 C s
340 2.920909 15 H s 265 2.773653 9 C dxy
91 2.723663 3 C dxy 267 -2.508017 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.020189D+00
MO Center= 9.6D-02, 3.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.064629 8 C s 168 -3.962379 6 C px
196 3.977791 7 C s 265 3.896094 9 C dxy
279 -3.794102 10 C s 135 3.684203 5 C px
294 3.631422 10 C dxy 350 -3.409777 16 H s
340 3.236108 15 H s 134 2.982316 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056270D+00
MO Center= -5.2D-01, -9.1D-01, 9.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.393870 3 C px 105 2.221813 4 O s
254 -2.201064 9 C s 135 2.031793 5 C px
167 -1.991832 6 C s 139 1.976924 5 C px
80 1.956001 3 C s 255 1.516341 9 C px
284 1.498007 10 C px 81 1.428774 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102653D+00
MO Center= 2.0D+00, -4.3D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.962824 3 C s 294 -2.782585 10 C dxy
192 2.739641 7 C s 265 -2.102707 9 C dxy
254 -1.921598 9 C s 51 -1.904377 2 C s
284 1.881742 10 C px 138 1.861350 5 C s
151 -1.781950 5 C dyy 163 -1.713334 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117207D+00
MO Center= 1.1D+00, 3.0D-02, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.380180 9 C dxy 196 3.137959 7 C s
168 -2.647877 6 C px 294 2.514086 10 C dxy
254 -2.487718 9 C s 167 -2.390952 6 C s
284 2.164001 10 C px 178 -2.052259 6 C dxy
192 -1.942631 7 C s 140 -1.903335 5 C py
Vector 295 Occ=0.000000D+00 E= 4.125079D+00
MO Center= 1.3D+00, 3.2D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.413169 8 C py 168 -3.933346 6 C px
283 3.952159 10 C s 136 3.681032 5 C py
294 -3.548140 10 C dxy 149 3.342687 5 C dxy
197 -3.270080 7 C px 255 3.270778 9 C px
51 -3.187319 2 C s 284 3.065974 10 C px
Vector 296 Occ=0.000000D+00 E= 4.150070D+00
MO Center= 6.1D-01, -3.3D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.471726 9 C s 80 3.366564 3 C s
134 -2.945265 5 C s 76 2.822248 3 C s
51 -2.660389 2 C s 138 1.584170 5 C s
77 1.562318 3 C px 265 1.463154 9 C dxy
140 -1.436735 5 C py 284 1.399665 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158981D+00
MO Center= 2.1D+00, -4.0D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.715766 3 C s 80 1.664028 3 C s
254 -1.480948 9 C s 250 1.235096 9 C s
192 1.213105 7 C s 134 -1.121602 5 C s
51 -1.038044 2 C s 284 1.001789 10 C px
225 -0.944476 8 C s 279 -0.771419 10 C s
Vector 298 Occ=0.000000D+00 E= 4.170398D+00
MO Center= 9.9D-01, 1.9D+00, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.755654 3 C s 254 -1.611509 9 C s
51 -1.388978 2 C s 168 -1.269417 6 C px
76 1.260203 3 C s 192 1.259415 7 C s
221 -1.211400 8 C s 134 -1.077387 5 C s
139 1.070678 5 C px 225 1.054773 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190522D+00
MO Center= -5.0D-01, -1.1D-01, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.857920 5 C s 279 -5.828386 10 C s
51 4.523017 2 C s 76 -3.993040 3 C s
163 -2.627324 6 C s 281 -2.328368 10 C py
275 2.298054 10 C s 192 2.183560 7 C s
130 -2.098833 5 C s 80 -1.833257 3 C s
Vector 300 Occ=0.000000D+00 E= 4.222303D+00
MO Center= -1.1D+00, -6.5D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.408278 5 C s 279 -3.362483 10 C s
76 -2.592097 3 C s 192 2.318275 7 C s
275 1.857495 10 C s 221 -1.796155 8 C s
130 -1.756958 5 C s 250 1.658126 9 C s
91 1.587845 3 C dxy 136 -1.471016 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235695D+00
MO Center= 1.5D+00, 5.3D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.886687 8 C s 51 3.797431 2 C s
196 -3.806347 7 C s 330 -3.614214 14 H s
235 3.547807 8 C dxx 217 3.256012 8 C s
149 -2.461820 5 C dxy 279 2.327365 10 C s
225 2.290747 8 C s 267 -2.147628 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.246714D+00
MO Center= 7.8D-01, -1.5D-01, 7.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.768105 8 C s 192 4.479702 7 C s
250 4.462039 9 C s 340 3.745758 15 H s
225 3.670701 8 C s 246 -3.462012 9 C s
51 -3.210528 2 C s 267 -3.058546 9 C dyy
265 2.568192 9 C dxy 163 -2.549573 6 C s
Vector 303 Occ=0.000000D+00 E= 4.248137D+00
MO Center= 9.1D-01, 5.1D-01, 2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.212122 6 C s 149 3.361674 5 C dxy
254 -3.098267 9 C s 178 2.668798 6 C dxy
80 2.570675 3 C s 136 -2.513413 5 C py
320 2.462431 13 H s 279 -2.418535 10 C s
330 -2.317684 14 H s 265 -2.288837 9 C dxy
Vector 304 Occ=0.000000D+00 E= 4.272615D+00
MO Center= 7.0D-01, 9.2D-02, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.457983 13 H s 163 3.112615 6 C s
51 2.677638 2 C s 180 -2.687538 6 C dyy
159 -2.665119 6 C s 76 -2.531203 3 C s
148 2.471928 5 C dxx 47 2.421297 2 C s
178 2.427604 6 C dxy 265 2.128223 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291559D+00
MO Center= 8.7D-01, 1.6D-01, 7.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.482769 10 C s 134 7.913765 5 C s
250 6.060741 9 C s 51 -3.711572 2 C s
163 -3.677568 6 C s 130 -3.341503 5 C s
139 -2.942507 5 C px 296 2.828939 10 C dyy
148 -2.764181 5 C dxx 221 -2.659301 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333411D+00
MO Center= -6.2D-02, -4.9D-01, 6.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.101058 10 C s 250 -3.640902 9 C s
47 2.592420 2 C s 51 2.547263 2 C s
254 2.539662 9 C s 221 2.497051 8 C s
225 -2.246362 8 C s 275 -2.198646 10 C s
296 -2.185089 10 C dyy 350 2.064056 16 H s
Vector 307 Occ=0.000000D+00 E= 4.351697D+00
MO Center= 1.5D+00, 4.2D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.305940 9 C s 279 -6.156050 10 C s
192 3.665364 7 C s 196 -3.402748 7 C s
148 3.253026 5 C dxx 221 -3.106932 8 C s
164 -2.789717 6 C px 320 2.661368 13 H s
251 -2.516153 9 C px 168 2.448393 6 C px
Vector 308 Occ=0.000000D+00 E= 4.368590D+00
MO Center= 9.6D-01, 1.7D-01, 5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.386042 8 C s 250 5.889683 9 C s
279 -4.956018 10 C s 196 -4.828056 7 C s
350 -4.658846 16 H s 192 4.635170 7 C s
275 4.150156 10 C s 296 3.822814 10 C dyy
159 3.672971 6 C s 246 -3.639734 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423626D+00
MO Center= 3.0D+00, 4.1D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.518748 8 C s 250 -4.808652 9 C s
223 -4.498746 8 C py 252 -4.197206 9 C py
225 -3.099373 8 C s 283 3.110230 10 C s
227 2.952186 8 C py 265 2.953551 9 C dxy
281 2.947017 10 C py 255 2.881352 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487560D+00
MO Center= 1.5D+00, -2.7D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.767071 9 C s 196 3.564235 7 C s
246 -3.400944 9 C s 238 2.857955 8 C dyy
275 2.843762 10 C s 264 -2.742069 9 C dxx
254 -2.642140 9 C s 134 -2.614597 5 C s
280 -2.388606 10 C px 217 2.357143 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520792D+00
MO Center= 1.4D+00, 4.8D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.220313 5 C py 280 -6.061989 10 C px
223 -5.002142 8 C py 227 5.010433 8 C py
163 -4.711071 6 C s 164 4.369689 6 C px
168 -4.376500 6 C px 251 -4.352591 9 C px
165 4.244460 6 C py 197 -3.915687 7 C px
Vector 312 Occ=0.000000D+00 E= 4.548301D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.514813 10 C dxy 350 -6.502713 16 H s
265 5.962899 9 C dxy 340 5.850212 15 H s
196 -4.984530 7 C s 279 4.896714 10 C s
254 4.519544 9 C s 296 4.443383 10 C dyy
192 4.240532 7 C s 250 -3.608065 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627945D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.056503 5 C s 151 -5.555314 5 C dyy
340 5.194309 15 H s 246 -4.518998 9 C s
163 -4.239475 6 C s 267 -4.174758 9 C dyy
130 -4.153741 5 C s 275 4.073503 10 C s
178 3.926677 6 C dxy 293 3.906739 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709199D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.699718 1 Cl s 51 -6.678171 2 C s
5 6.146594 1 Cl s 32 -4.393225 1 Cl dxx
35 -4.355083 1 Cl dyy 37 -4.342985 1 Cl dzz
4 -3.591760 1 Cl s 26 -3.052586 1 Cl dxx
29 -3.060003 1 Cl dyy 31 -3.056520 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.717393D+00
MO Center= 4.0D-01, 3.7D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.477896 3 C s 51 4.694656 2 C s
80 -4.606294 3 C s 178 4.082927 6 C dxy
330 -3.997357 14 H s 320 3.960502 13 H s
254 3.896590 9 C s 163 -3.825523 6 C s
148 3.746170 5 C dxx 225 -3.504279 8 C s
Vector 316 Occ=0.000000D+00 E= 4.842614D+00
MO Center= 1.9D+00, -5.6D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.343519 5 C px 250 3.215955 9 C s
80 2.852198 3 C s 320 2.753289 13 H s
178 2.652594 6 C dxy 138 2.637650 5 C s
163 -2.306835 6 C s 254 -2.149478 9 C s
196 -1.967008 7 C s 225 1.810759 8 C s
Vector 317 Occ=0.000000D+00 E= 4.866034D+00
MO Center= -2.5D-01, -3.0D-01, 6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.889557 2 C s 279 2.884123 10 C s
294 2.487200 10 C dxy 350 -2.375900 16 H s
167 -2.290628 6 C s 192 -2.210409 7 C s
330 2.177570 14 H s 163 2.016046 6 C s
22 -1.927995 1 Cl s 81 1.779241 3 C px
Vector 318 Occ=0.000000D+00 E= 4.990012D+00
MO Center= 1.5D+00, 6.8D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.747759 2 C s 134 -3.218900 5 C s
139 2.623704 5 C px 178 -2.610852 6 C dxy
151 2.458344 5 C dyy 254 -2.186625 9 C s
167 -2.066564 6 C s 225 2.063558 8 C s
279 1.993648 10 C s 221 1.866174 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111377D+00
MO Center= 8.3D-01, 3.6D-01, -2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.905670 5 C s 80 3.836735 3 C s
139 3.599144 5 C px 225 3.389252 8 C s
196 -3.307362 7 C s 254 -2.398236 9 C s
51 -2.142808 2 C s 131 -1.907924 5 C px
285 -1.576103 10 C py 169 1.437671 6 C py
Vector 320 Occ=0.000000D+00 E= 5.209968D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.351993 3 C pz 139 1.356917 5 C px
51 1.260656 2 C s 80 1.179644 3 C s
91 1.169342 3 C dxy 53 1.107475 2 C py
81 1.073787 3 C px 104 1.042635 4 O pz
196 -0.968273 7 C s 57 0.923317 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.226156D+00
MO Center= 7.6D-01, 1.5D+00, -1.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.697508 8 C s 168 2.563349 6 C px
254 2.294634 9 C s 140 1.907476 5 C py
226 1.855053 8 C px 167 1.755121 6 C s
189 -1.390058 7 C px 80 -1.368456 3 C s
322 1.298174 13 H s 139 -1.204601 5 C px
Vector 322 Occ=0.000000D+00 E= 5.243752D+00
MO Center= 2.2D+00, 2.7D-01, -4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.874075 5 C dxy 267 1.787737 9 C dyy
350 1.570185 16 H s 161 1.448471 6 C py
217 -1.430813 8 C s 132 1.408438 5 C py
218 1.369708 8 C px 246 1.351736 9 C s
277 1.345623 10 C py 294 -1.286680 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262608D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.074023 2 C s 225 1.780783 8 C s
283 -1.610701 10 C s 149 -1.376456 5 C dxy
80 -1.336428 3 C s 280 1.298164 10 C px
91 -1.219558 3 C dxy 250 -1.223172 9 C s
136 -1.214558 5 C py 284 -1.149532 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321596D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.279237 9 C dxy 294 3.251540 10 C dxy
296 2.832849 10 C dyy 340 2.661645 15 H s
350 -2.662775 16 H s 267 -2.528652 9 C dyy
246 -2.402809 9 C s 275 2.343704 10 C s
76 -2.105709 3 C s 196 -2.039530 7 C s
Vector 325 Occ=0.000000D+00 E= 5.374586D+00
MO Center= 1.5D+00, 5.1D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.818364 5 C dxy 276 -2.418549 10 C px
51 -2.366687 2 C s 227 2.345315 8 C py
219 -2.175747 8 C py 247 -2.180747 9 C px
132 2.123593 5 C py 283 2.098611 10 C s
236 1.965471 8 C dxy 255 1.822680 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552825D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.647499 5 C dxy 47 -3.207365 2 C s
135 -3.054054 5 C px 77 -2.923672 3 C px
167 -2.582248 6 C s 196 2.133886 7 C s
51 2.099485 2 C s 138 -2.001808 5 C s
296 1.967020 10 C dyy 91 1.910168 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381825D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.544788 3 C dxy 73 2.074452 3 C px
74 -1.973148 3 C py 151 1.889081 5 C dyy
103 -1.877615 4 O py 163 1.844506 6 C s
294 1.704602 10 C dxy 72 -1.518943 3 C s
93 -1.501142 3 C dyy 102 1.468890 4 O px
Vector 328 Occ=0.000000D+00 E= 6.957880D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.529643 2 C s 196 1.372997 7 C s
225 -1.321480 8 C s 284 1.293180 10 C px
115 1.261544 4 O dxz 167 -1.062721 6 C s
117 0.860503 4 O dyz 138 -0.795676 5 C s
283 0.781977 10 C s 255 0.734989 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023212D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.842115 2 C s 139 1.317654 5 C px
91 -1.300773 3 C dxy 196 -1.252490 7 C s
138 1.121621 5 C s 283 -1.081301 10 C s
47 -1.072048 2 C s 80 1.046831 3 C s
225 1.026128 8 C s 254 -1.028979 9 C s
Vector 330 Occ=0.000000D+00 E= 7.193581D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.417070 4 O dyz 115 -1.161446 4 O dxz
123 -1.046520 4 O dyz 134 -0.860748 5 C s
121 0.853838 4 O dxz 136 0.808735 5 C py
94 -0.662028 3 C dyz 279 0.572720 10 C s
92 0.549905 3 C dxz 135 0.549782 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409225D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.590764 5 C dxy 80 1.367144 3 C s
91 1.323879 3 C dxy 279 -1.258399 10 C s
93 1.231153 3 C dyy 138 1.216837 5 C s
47 1.114666 2 C s 105 -1.119473 4 O s
106 -1.110997 4 O px 94 -1.083672 3 C dyz
Vector 332 Occ=0.000000D+00 E= 7.463649D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.331525 4 O s 134 -3.049120 5 C s
47 -2.927500 2 C s 78 -2.895623 3 C py
279 2.860226 10 C s 90 -2.501759 3 C dxx
51 -2.476905 2 C s 107 -2.413603 4 O py
93 -2.169773 3 C dyy 76 1.910619 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747808D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.572799 9 C s 275 3.262164 10 C s
217 2.992897 8 C s 130 2.784273 5 C s
159 2.502757 6 C s 188 2.442575 7 C s
279 2.359399 10 C s 250 2.281632 9 C s
80 -2.199323 3 C s 134 2.207494 5 C s
Vector 334 Occ=0.000000D+00 E= 8.871067D+00
MO Center= 1.8D+00, 8.3D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.301315 7 C s 159 3.461483 6 C s
275 -3.428876 10 C s 163 3.036916 6 C s
250 -2.866194 9 C s 246 -2.686950 9 C s
192 2.178779 7 C s 279 -1.918277 10 C s
200 -1.745641 7 C dxx 205 -1.749763 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873822D+00
MO Center= 8.5D-01, 3.8D-01, 3.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.176069 5 C s 47 3.805576 2 C s
134 -3.303489 5 C s 217 3.125600 8 C s
221 2.920800 8 C s 76 -2.633334 3 C s
43 2.266578 2 C s 246 2.014509 9 C s
72 -1.998203 3 C s 147 1.963400 5 C dzz
Vector 336 Occ=0.000000D+00 E= 8.900434D+00
MO Center= -1.0D+00, -5.2D-01, 8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.554957 2 C s 43 5.290265 2 C s
55 -2.931399 2 C dxx 58 -2.915965 2 C dyy
60 -2.926498 2 C dzz 61 -2.734772 2 C dxx
66 -2.743287 2 C dzz 64 -2.697451 2 C dyy
254 2.028706 9 C s 196 -1.964920 7 C s
Vector 337 Occ=0.000000D+00 E= 8.985825D+00
MO Center= -5.2D-01, 5.3D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.979615 3 C s 72 5.508751 3 C s
87 -2.814367 3 C dyy 89 -2.794191 3 C dzz
84 -2.776683 3 C dxx 93 -2.621673 3 C dyy
90 -2.384446 3 C dxx 95 -2.365966 3 C dzz
51 -2.196211 2 C s 275 -1.820691 10 C s
Vector 338 Occ=0.000000D+00 E= 9.097958D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.814321 7 C s 279 -6.518009 10 C s
192 -4.534904 7 C s 225 -4.366241 8 C s
134 4.122400 5 C s 188 -3.360970 7 C s
250 3.267175 9 C s 76 -3.247755 3 C s
254 -3.073615 9 C s 275 -2.997662 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117470D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.883902 8 C s 250 5.438185 9 C s
221 -5.110077 8 C s 163 4.899230 6 C s
254 -4.802765 9 C s 134 -4.481406 5 C s
283 -3.637863 10 C s 167 -3.331946 6 C s
139 3.008777 5 C px 159 2.936952 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221265D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.001946 7 C s 163 6.508102 6 C s
221 6.066505 8 C s 134 -5.781649 5 C s
250 -5.695430 9 C s 279 5.471038 10 C s
196 3.718347 7 C s 225 -3.684140 8 C s
188 -2.896394 7 C s 51 2.597282 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446225D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.454216 1 Cl s 5 4.841069 1 Cl s
3 -3.142777 1 Cl s 26 -2.642234 1 Cl dxx
29 -2.642456 1 Cl dyy 31 -2.641566 1 Cl dzz
51 -2.595342 2 C s 32 -2.125282 1 Cl dxx
35 -2.122887 1 Cl dyy 37 -2.123904 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793855D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580269 4 O s 105 7.319466 4 O s
113 -3.320491 4 O dxx 116 -3.321513 4 O dyy
118 -3.316874 4 O dzz 124 -2.830740 4 O dzz
119 -2.791505 4 O dxx 122 -2.772431 4 O dyy
80 2.688172 3 C s 51 2.240716 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609768D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.699344 1 Cl py 8 2.677186 1 Cl py
12 -2.009016 1 Cl pz 9 -1.992663 1 Cl pz
14 -1.922038 1 Cl py 196 1.643943 7 C s
284 1.487010 10 C px 80 1.455893 3 C s
15 1.432621 1 Cl pz 254 -1.307143 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620820D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.807842 1 Cl px 7 2.787472 1 Cl px
13 -2.014463 1 Cl px 12 -1.936344 1 Cl pz
9 -1.922629 1 Cl pz 15 1.393513 1 Cl pz
284 -1.230872 10 C px 283 -1.175124 10 C s
255 -1.157269 9 C px 196 -1.132902 7 C s
Vector 345 Occ=0.000000D+00 E= 2.727513D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.001539 2 C s 8 -2.139813 1 Cl py
11 -2.134172 1 Cl py 9 -2.116187 1 Cl pz
12 -2.110329 1 Cl pz 7 -1.927727 1 Cl px
10 -1.922984 1 Cl px 14 1.668987 1 Cl py
15 1.653901 1 Cl pz 13 1.499029 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458619D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.396388 7 C s 254 3.122759 9 C s
279 3.057730 10 C s 196 -2.957025 7 C s
47 2.876336 2 C s 192 2.853462 7 C s
80 -2.804012 3 C s 246 2.800628 9 C s
184 -2.311642 7 C s 159 2.253659 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526214D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.834005 2 C s 43 4.686286 2 C s
39 -4.181288 2 C s 61 -3.010374 2 C dxx
64 -2.986987 2 C dyy 66 -2.981310 2 C dzz
196 -2.713220 7 C s 225 2.725042 8 C s
60 -2.576445 2 C dzz 55 -2.554638 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569504D+01
MO Center= 1.6D+00, 7.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.067317 3 C s 221 -5.028104 8 C s
225 3.819319 8 C s 217 -3.379611 8 C s
163 3.272807 6 C s 47 -2.826816 2 C s
192 2.584541 7 C s 159 2.569112 6 C s
213 2.577002 8 C s 188 2.316098 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584134D+01
MO Center= 1.9D+00, 6.8D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.412771 9 C s 196 6.286094 7 C s
254 -4.800026 9 C s 192 -4.739235 7 C s
188 -3.945440 7 C s 140 -3.732264 5 C py
168 -3.314386 6 C px 279 -3.328480 10 C s
76 2.782650 3 C s 184 2.770474 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593378D+01
MO Center= 1.2D+00, 3.2D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.486574 7 C s 225 -6.176498 8 C s
279 -5.797376 10 C s 221 4.353471 8 C s
76 -4.184364 3 C s 163 3.509525 6 C s
275 -3.455250 10 C s 138 -3.373180 5 C s
159 3.208421 6 C s 283 3.137602 10 C s
Vector 351 Occ=0.000000D+00 E= 3.613775D+01
MO Center= 6.8D-01, 7.3D-01, -5.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.104214 8 C s 221 -4.963203 8 C s
163 4.457107 6 C s 76 -4.316069 3 C s
250 4.185633 9 C s 254 -3.965886 9 C s
283 -3.902266 10 C s 72 -3.656696 3 C s
134 -3.368291 5 C s 80 3.235998 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625334D+01
MO Center= 6.6D-01, 2.3D-01, -1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.660947 5 C s 225 -4.351248 8 C s
76 -4.204147 3 C s 130 4.022147 5 C s
275 3.529083 10 C s 126 -3.154612 5 C s
151 -2.790588 5 C dyy 250 -2.219380 9 C s
271 -2.169974 10 C s 168 2.034155 6 C px
Vector 353 Occ=0.000000D+00 E= 3.651719D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.241054 6 C s 134 -5.513377 5 C s
192 -5.520881 7 C s 279 5.194975 10 C s
221 5.098144 8 C s 250 -5.062304 9 C s
76 4.030287 3 C s 196 3.462436 7 C s
225 -3.355327 8 C s 275 3.183416 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750880D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.399202 4 O s 101 5.180110 4 O s
97 -4.359223 4 O s 80 3.066173 3 C s
96 2.717240 4 O s 124 -2.585921 4 O dzz
119 -2.563688 4 O dxx 122 -2.554336 4 O dyy
51 2.495430 2 C s 113 -2.369430 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212352D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766739 1 Cl s
1 -1.555302 1 Cl s 6 1.226183 1 Cl s
5 1.081652 1 Cl s 4 0.775829 1 Cl s
26 -0.624811 1 Cl dxx 29 -0.624837 1 Cl dyy
31 -0.624631 1 Cl dzz 51 -0.606199 2 C s
center of mass
--------------
x = -0.11307308 y = 0.00534453 z = -0.02719112
moments of inertia (a.u.)
------------------
1110.279971790585 -699.200203223261 320.417186097650
-699.200203223261 2334.962694865750 4.432360638070
320.417186097650 4.432360638070 3170.821779904621
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.845318 -0.083053 -0.083053 -1.679212
1 0 1 0 -2.871913 -1.683242 -1.683242 0.494571
1 0 0 1 0.986588 0.633638 0.633638 -0.280688
2 2 0 0 -77.091751 -612.851381 -612.851381 1148.611011
2 1 1 0 -12.726204 -177.907878 -177.907878 343.089551
2 1 0 1 2.017680 91.765530 91.765530 -181.513381
2 0 2 0 -69.998753 -288.268533 -288.268533 506.538314
2 0 1 1 1.640007 4.048589 4.048589 -6.457171
2 0 0 2 -52.521318 -66.845474 -66.845474 81.169629
Line search:
step= 1.00 grad=-1.9D-05 hess= 4.4D-06 energy= -844.005639 mode=downhill
new step= 2.16 predicted energy= -844.005645
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 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39835618 -1.79434574 -0.18422141
2 C 6.0000 -1.58228840 -0.73310206 1.07305786
3 C 6.0000 -0.99034425 0.53775917 0.44182116
4 O 8.0000 -1.73242057 1.51286723 0.38512842
5 C 6.0000 0.41804057 0.53658221 0.04279779
6 C 6.0000 1.10935368 1.76633893 -0.08641729
7 C 6.0000 2.45198473 1.89214936 -0.48133315
8 C 6.0000 3.08360142 0.65126531 -0.69343601
9 C 6.0000 2.47482590 -0.59521542 -0.47911550
10 C 6.0000 1.13667484 -0.66299865 -0.13050271
11 H 1.0000 -0.84897678 -1.36579813 1.55734068
12 H 1.0000 -2.37075056 -0.44547247 1.75946178
13 H 1.0000 0.53533005 2.65061298 0.17616837
14 H 1.0000 4.10810578 0.63165632 -1.06828658
15 H 1.0000 3.03199589 -1.51579514 -0.63580121
16 H 1.0000 0.64987399 -1.62561858 -0.04608689
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7587700706
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.7286273809 0.5391733733 -0.3528259904
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12633E-06
Largest S eigenvalue : 4.68375E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.79D-06 4.68D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 3386.0
Time prior to 1st pass: 3386.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056200487 -1.37D+03 1.61D-04 1.28D-04 3411.3
d= 0,ls=0.0,diis 2 -844.0056441445 -2.41D-05 3.61D-05 4.06D-06 3437.8
d= 0,ls=0.0,diis 3 -844.0056437938 3.51D-07 4.44D-05 1.08D-05 3464.3
d= 0,ls=0.0,diis 4 -844.0056449165 -1.12D-06 8.78D-06 6.48D-07 3490.8
d= 0,ls=0.0,diis 5 -844.0056450052 -8.88D-08 4.39D-06 8.00D-08 3516.7
Total DFT energy = -844.005645005237
One electron energy = -2220.132253813271
Coulomb energy = 928.043630087039
Exchange-Corr. energy = -82.675791349605
Nuclear repulsion energy = 530.758770070599
Numeric. integr. density = 79.999957285761
Total iterative time = 130.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014413D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898653D+01
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041029 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013695D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565231 3 C s 68 0.452959 3 C s
76 0.065759 3 C s 72 0.031296 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012595D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453218 2 C s
47 0.072283 2 C s 43 0.027488 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003778D+01
MO Center= 6.5D-01, 1.5D-01, -1.3D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.465541 5 C s 126 0.372805 5 C s
270 0.320185 10 C s 271 0.256476 10 C s
134 0.044724 5 C s 130 0.029669 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003723D+01
MO Center= 9.1D-01, -2.8D-01, -7.5D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.465184 10 C s 271 0.372646 10 C s
125 -0.320457 5 C s 126 -0.256673 5 C s
279 0.042039 10 C s 196 -0.039367 7 C s
134 -0.032770 5 C s 225 0.032263 8 C s
275 0.029794 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002972D+01
MO Center= 2.5D+00, -5.9D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564581 9 C s 242 0.452402 9 C s
250 0.059384 9 C s 225 0.036152 8 C s
246 0.033895 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001695D+01
MO Center= 3.1D+00, 6.5D-01, -6.9D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565052 8 C s 213 0.452823 8 C s
221 0.066040 8 C s 225 -0.056145 8 C s
217 0.031744 8 C s 196 0.025272 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001342D+01
MO Center= 1.1D+00, 1.8D+00, -8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452838 6 C s
163 0.056854 6 C s 159 0.034468 6 C s
167 -0.027038 6 C s 254 -0.026109 9 C s
Vector 10 Occ=2.000000D+00 E=-9.962946D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.058834 7 C s 192 0.045105 7 C s
188 0.037712 7 C s 254 0.033572 9 C s
225 0.028229 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355175D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500766 1 Cl s
2 -0.327285 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119518D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.831569 1 Cl pz 8 0.721554 1 Cl py
7 0.556179 1 Cl px 12 0.224864 1 Cl pz
11 0.195117 1 Cl py 10 0.150399 1 Cl px
15 0.035732 1 Cl pz 14 0.030990 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.110013D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.905561 1 Cl pz 8 -0.739703 1 Cl py
7 -0.394328 1 Cl px 12 0.244791 1 Cl pz
11 -0.199958 1 Cl py 10 -0.106597 1 Cl px
15 0.038244 1 Cl pz 14 -0.031225 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109870D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.028416 1 Cl px 8 -0.674159 1 Cl py
10 0.278001 1 Cl px 11 -0.182238 1 Cl py
9 -0.102862 1 Cl pz 13 0.043408 1 Cl px
14 -0.028460 1 Cl py 12 -0.027806 1 Cl pz
Vector 15 Occ=2.000000D+00 E=-9.125219D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473308 4 O s 105 0.326440 4 O s
72 0.218062 3 C s 97 -0.162373 4 O s
96 -0.105390 4 O s 76 0.099330 3 C s
68 -0.097047 3 C s 103 -0.089644 4 O py
74 0.074511 3 C py 43 0.068499 2 C s
Vector 16 Occ=2.000000D+00 E=-7.461628D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584885 1 Cl s 4 -0.327382 1 Cl s
43 0.250723 2 C s 6 0.222143 1 Cl s
3 -0.181667 1 Cl s 2 0.088954 1 Cl s
39 -0.088001 2 C s 101 -0.084979 4 O s
22 0.077860 1 Cl s 105 -0.070802 4 O s
Vector 17 Occ=2.000000D+00 E=-7.001916D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255446 10 C s 130 0.250833 5 C s
246 0.210722 9 C s 159 0.175507 6 C s
217 0.167069 8 C s 5 -0.113455 1 Cl s
188 0.112757 7 C s 134 0.098208 5 C s
126 -0.094504 5 C s 271 -0.094149 10 C s
Vector 18 Occ=2.000000D+00 E=-6.192098D-01
MO Center= 2.7D-01, -9.6D-02, 9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.258469 1 Cl s 246 0.205697 9 C s
43 -0.201681 2 C s 72 -0.201192 3 C s
217 0.198633 8 C s 130 -0.185449 5 C s
4 -0.144724 1 Cl s 101 0.138117 4 O s
6 0.122509 1 Cl s 105 0.119035 4 O s
Vector 19 Occ=2.000000D+00 E=-5.867511D-01
MO Center= 3.8D-01, 1.5D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.255769 6 C s 43 -0.235188 2 C s
5 0.223958 1 Cl s 246 -0.205347 9 C s
130 0.169785 5 C s 4 -0.124600 1 Cl s
275 -0.110084 10 C s 6 0.107714 1 Cl s
163 0.103749 6 C s 188 0.103236 7 C s
Vector 20 Occ=2.000000D+00 E=-5.715678D-01
MO Center= 9.9D-01, 1.9D-01, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.249021 10 C s 188 -0.227813 7 C s
43 -0.214335 2 C s 217 -0.210542 8 C s
5 0.172008 1 Cl s 159 -0.148965 6 C s
279 0.108411 10 C s 130 0.097846 5 C s
4 -0.095663 1 Cl s 271 -0.092321 10 C s
Vector 21 Occ=2.000000D+00 E=-4.819582D-01
MO Center= 6.6D-01, 3.4D-01, 5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243666 3 C s 217 0.211021 8 C s
159 -0.175413 6 C s 275 -0.149006 10 C s
43 -0.131048 2 C s 131 -0.125862 5 C px
101 -0.115046 4 O s 105 -0.108228 4 O s
73 0.096607 3 C px 130 0.095457 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401651D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234508 9 C s 188 -0.194545 7 C s
159 0.165561 6 C s 275 -0.162705 10 C s
132 0.138330 5 C py 219 -0.119882 8 C py
340 0.116404 15 H s 250 0.107452 9 C s
217 -0.102275 8 C s 128 0.097310 5 C py
Vector 23 Occ=2.000000D+00 E=-4.016717D-01
MO Center= -1.8D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218699 3 C s 130 -0.173078 5 C s
51 -0.169509 2 C s 188 0.149068 7 C s
105 -0.144413 4 O s 101 -0.140062 4 O s
45 0.136180 2 C py 76 0.119811 3 C s
217 -0.112691 8 C s 103 -0.102787 4 O py
Vector 24 Occ=2.000000D+00 E=-3.800069D-01
MO Center= -9.7D-02, -2.9D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139896 10 C py 196 -0.136728 7 C s
45 0.134819 2 C py 300 -0.127498 11 H s
51 -0.126398 2 C s 350 -0.126917 16 H s
167 0.124224 6 C s 44 -0.120332 2 C px
254 0.107141 9 C s 131 0.104668 5 C px
Vector 25 Occ=2.000000D+00 E=-3.391954D-01
MO Center= 7.2D-02, -3.2D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180868 2 C px 310 -0.144914 12 H s
40 0.127337 2 C px 48 0.121069 2 C px
350 -0.114682 16 H s 309 -0.113497 12 H s
330 -0.113066 14 H s 16 0.110054 1 Cl px
218 -0.105846 8 C px 277 0.100757 10 C py
Vector 26 Occ=2.000000D+00 E=-3.303268D-01
MO Center= -7.4D-01, -4.3D-02, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183053 1 Cl py 46 -0.174035 2 C pz
51 -0.152752 2 C s 102 -0.146777 4 O px
196 -0.135164 7 C s 74 -0.131674 3 C py
50 -0.130283 2 C pz 8 -0.118945 1 Cl py
6 -0.117982 1 Cl s 105 0.116911 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233508D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212219 1 Cl pz 17 0.164810 1 Cl py
75 -0.141358 3 C pz 6 -0.139920 1 Cl s
9 -0.137161 1 Cl pz 45 -0.127423 2 C py
102 0.118477 4 O px 44 -0.112396 2 C px
16 0.110489 1 Cl px 8 -0.107321 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008112D-01
MO Center= -6.7D-02, 5.7D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192238 4 O py 105 0.180710 4 O s
73 0.168461 3 C px 188 0.142152 7 C s
99 0.136365 4 O py 107 0.130841 4 O py
101 0.122425 4 O s 69 0.116999 3 C px
131 -0.111936 5 C px 102 -0.099458 4 O px
Vector 29 Occ=2.000000D+00 E=-2.782080D-01
MO Center= 9.3D-01, 3.0D-01, -8.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175752 9 C px 276 -0.170503 10 C px
103 -0.141390 4 O py 225 -0.139806 8 C s
243 0.124980 9 C px 160 0.123526 6 C px
272 -0.120133 10 C px 132 -0.118794 5 C py
340 0.105409 15 H s 189 -0.104739 7 C px
Vector 30 Occ=2.000000D+00 E=-2.730333D-01
MO Center= 1.6D+00, 5.4D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.202881 9 C py 161 0.190483 6 C py
219 -0.146840 8 C py 244 0.141187 9 C py
157 0.132548 6 C py 340 -0.126093 15 H s
252 0.119225 9 C py 132 -0.111004 5 C py
320 0.107548 13 H s 131 -0.105445 5 C px
Vector 31 Occ=2.000000D+00 E=-2.539512D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.260653 2 C s 104 -0.232092 4 O pz
18 -0.201091 1 Cl pz 108 -0.197478 4 O pz
75 -0.165569 3 C pz 100 -0.158532 4 O pz
9 0.128025 1 Cl pz 21 -0.116591 1 Cl pz
79 -0.112634 3 C pz 71 -0.111692 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.344820D-01
MO Center= 1.5D+00, 7.9D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.181262 10 C py 132 -0.144680 5 C py
350 -0.144996 16 H s 218 0.143227 8 C px
161 0.137859 6 C py 273 0.127289 10 C py
330 0.126020 14 H s 349 -0.124553 16 H s
281 0.120683 10 C py 351 -0.106765 16 H s
Vector 33 Occ=2.000000D+00 E=-2.095077D-01
MO Center= 3.8D-01, -1.4D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.204953 1 Cl px 17 -0.163211 1 Cl py
278 -0.155856 10 C pz 19 0.140314 1 Cl px
249 -0.139274 9 C pz 7 -0.128298 1 Cl px
196 0.128431 7 C s 104 0.124769 4 O pz
225 -0.121118 8 C s 282 -0.118832 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.066231D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370594 3 C s 18 0.366369 1 Cl pz
17 -0.332166 1 Cl py 51 -0.299430 2 C s
254 -0.293683 9 C s 21 0.253878 1 Cl pz
82 -0.236570 3 C py 284 0.231411 10 C px
9 -0.228169 1 Cl pz 20 -0.225129 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.985427D-01
MO Center= -1.4D+00, -1.1D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.402604 1 Cl px 284 0.387324 10 C px
80 0.329104 3 C s 255 0.312881 9 C px
19 0.285420 1 Cl px 168 -0.270385 6 C px
254 -0.270571 9 C s 167 -0.265461 6 C s
225 -0.263075 8 C s 227 0.260302 8 C py
Vector 36 Occ=2.000000D+00 E=-1.793806D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177946 6 C px 189 -0.164074 7 C px
218 0.157345 8 C px 320 -0.131123 13 H s
225 -0.126303 8 C s 156 0.124378 6 C px
185 -0.120994 7 C px 330 0.118865 14 H s
219 -0.114894 8 C py 214 0.109171 8 C px
Vector 37 Occ=2.000000D+00 E=-1.322406D-01
MO Center= -1.4D+00, 9.4D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269628 4 O px 106 0.260593 4 O px
103 0.205657 4 O py 107 0.196079 4 O py
98 0.187184 4 O px 196 0.154633 7 C s
104 -0.151314 4 O pz 51 0.145816 2 C s
99 0.144409 4 O py 108 -0.144068 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.051561D-01
MO Center= 1.4D+00, 5.3D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210003 5 C pz 249 -0.188163 9 C pz
137 0.179152 5 C pz 220 -0.174997 8 C pz
253 -0.171344 9 C pz 162 0.144696 6 C pz
224 -0.141557 8 C pz 104 -0.138885 4 O pz
129 0.137796 5 C pz 108 -0.131299 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.825024D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.209158 3 C s 278 0.205855 10 C pz
191 -0.200576 7 C pz 282 0.192047 10 C pz
162 -0.174633 6 C pz 284 0.174804 10 C px
254 -0.158468 9 C s 195 -0.156951 7 C pz
166 -0.152488 6 C pz 255 0.145991 9 C px
Vector 40 Occ=2.000000D+00 E=-8.040867D-03
MO Center= 2.5D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.628483 9 C s 192 0.275513 7 C s
80 -0.267528 3 C s 190 0.266023 7 C py
194 0.246117 7 C py 283 0.243153 10 C s
225 -0.235499 8 C s 188 0.231176 7 C s
196 -0.229918 7 C s 139 -0.216887 5 C px
Vector 41 Occ=0.000000D+00 E= 5.544952D-02
MO Center= -7.7D-01, 5.4D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.147779 7 C s 22 -0.952427 1 Cl s
139 -0.767849 5 C px 53 -0.500915 2 C py
225 -0.494666 8 C s 138 -0.421909 5 C s
352 0.411484 16 H s 285 0.395968 10 C py
54 -0.354825 2 C pz 82 -0.341361 3 C py
Vector 42 Occ=0.000000D+00 E= 8.572504D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.414872 2 C s 225 3.816458 8 C s
196 -2.611936 7 C s 312 -2.468990 12 H s
139 2.350317 5 C px 284 -2.206808 10 C px
302 -2.116969 11 H s 342 -2.043825 15 H s
254 1.960105 9 C s 256 -1.745655 9 C py
Vector 43 Occ=0.000000D+00 E= 9.788036D-02
MO Center= 1.8D+00, -2.0D+00, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.915432 5 C px 342 -4.738000 15 H s
225 4.638929 8 C s 80 3.664342 3 C s
255 3.527000 9 C px 138 2.969775 5 C s
167 -2.892510 6 C s 256 -2.727504 9 C py
254 -2.694544 9 C s 312 2.602961 12 H s
Vector 44 Occ=0.000000D+00 E= 1.066892D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.132960 7 C s 22 -3.374550 1 Cl s
51 3.320946 2 C s 352 3.003843 16 H s
284 2.878823 10 C px 254 -2.273388 9 C s
312 1.999101 12 H s 54 -1.809534 2 C pz
285 1.775868 10 C py 140 -1.671052 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158573D-01
MO Center= 1.1D+00, -9.1D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.192641 7 C s 312 -3.960230 12 H s
332 -3.917285 14 H s 352 3.488933 16 H s
302 3.299808 11 H s 285 3.012004 10 C py
226 2.960308 8 C px 52 -2.256555 2 C px
254 -2.158713 9 C s 284 1.698305 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296663D-01
MO Center= 2.5D+00, -7.8D-01, -5.2D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.108974 8 C s 80 7.759401 3 C s
226 -7.650205 8 C px 332 7.374554 14 H s
138 7.029916 5 C s 51 -6.945366 2 C s
342 -5.865410 15 H s 196 -5.028423 7 C s
254 -4.790393 9 C s 302 4.441605 11 H s
Vector 47 Occ=0.000000D+00 E= 1.326507D-01
MO Center= -1.0D-02, 2.6D+00, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.159660 9 C s 80 -12.469571 3 C s
139 -10.398928 5 C px 322 7.573800 13 H s
284 -7.277774 10 C px 196 -7.104780 7 C s
168 5.953694 6 C px 169 -5.692757 6 C py
140 5.403380 5 C py 81 -5.375829 3 C px
Vector 48 Occ=0.000000D+00 E= 1.420206D-01
MO Center= 1.3D+00, 4.0D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.469809 9 C s 322 3.393121 13 H s
168 3.301435 6 C px 352 -3.252358 16 H s
80 -3.193166 3 C s 196 -3.046243 7 C s
225 -2.999898 8 C s 140 2.589377 5 C py
342 2.418264 15 H s 226 2.218321 8 C px
Vector 49 Occ=0.000000D+00 E= 1.447798D-01
MO Center= 9.2D-01, -8.3D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.585594 16 H s 225 6.675143 8 C s
256 -5.248364 9 C py 302 -5.124779 11 H s
342 -4.916705 15 H s 285 4.840882 10 C py
283 -4.666698 10 C s 168 -3.351859 6 C px
332 3.144306 14 H s 226 -3.102504 8 C px
Vector 50 Occ=0.000000D+00 E= 1.606969D-01
MO Center= -9.7D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.977880 8 C s 283 -6.719014 10 C s
256 -5.205068 9 C py 352 5.124171 16 H s
342 -4.140338 15 H s 254 -3.863699 9 C s
167 -2.707268 6 C s 285 2.676919 10 C py
22 2.636185 1 Cl s 51 -2.379780 2 C s
Vector 51 Occ=0.000000D+00 E= 1.642074D-01
MO Center= -9.6D-01, -3.4D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.099827 2 C s 80 -9.554793 3 C s
82 6.347847 3 C py 138 -5.915392 5 C s
196 5.664158 7 C s 256 -5.040168 9 C py
285 4.941947 10 C py 283 -4.736598 10 C s
53 4.085238 2 C py 322 -3.942165 13 H s
Vector 52 Occ=0.000000D+00 E= 1.680980D-01
MO Center= -1.1D-01, -7.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.210799 8 C s 283 -9.130012 10 C s
139 8.905791 5 C px 51 8.822974 2 C s
254 -7.502640 9 C s 196 -5.935924 7 C s
138 5.442757 5 C s 256 -5.187841 9 C py
54 -5.022885 2 C pz 22 -4.468329 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775464D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.082325 7 C s 284 7.188521 10 C px
51 -7.055975 2 C s 225 -6.944198 8 C s
168 -5.127759 6 C px 82 -4.771663 3 C py
138 -4.764942 5 C s 139 -4.750982 5 C px
283 4.389612 10 C s 197 -3.687151 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851210D-01
MO Center= 1.7D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.760444 7 C s 254 -15.559825 9 C s
225 -11.063647 8 C s 284 10.932857 10 C px
80 10.462955 3 C s 140 -10.446344 5 C py
168 -9.857636 6 C px 255 7.727200 9 C px
283 7.575433 10 C s 197 -5.840466 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896786D-01
MO Center= 6.5D-02, -1.8D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.623469 9 C s 80 -5.050079 3 C s
284 -3.656420 10 C px 312 -3.226311 12 H s
139 -3.148637 5 C px 196 -2.518946 7 C s
283 2.262720 10 C s 22 1.964828 1 Cl s
81 -1.966778 3 C px 54 1.833554 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.965882D-01
MO Center= 3.7D-02, -5.5D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.438199 5 C px 80 17.994753 3 C s
254 -14.951199 9 C s 196 -14.191910 7 C s
138 14.048274 5 C s 225 12.988214 8 C s
51 12.203008 2 C s 167 -9.917411 6 C s
285 -7.273259 10 C py 283 -6.890472 10 C s
Vector 57 Occ=0.000000D+00 E= 2.042755D-01
MO Center= 1.6D+00, 1.4D-01, 5.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.645327 7 C s 225 -13.940985 8 C s
284 11.579613 10 C px 283 9.279833 10 C s
140 -7.936551 5 C py 255 7.955008 9 C px
80 7.793041 3 C s 254 -7.734083 9 C s
168 -5.451988 6 C px 197 -5.095009 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089906D-01
MO Center= 1.6D+00, -1.2D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.746517 2 C s 139 10.732418 5 C px
167 -8.914840 6 C s 255 8.259475 9 C px
225 5.932965 8 C s 342 -5.872600 15 H s
81 5.304186 3 C px 285 -5.309865 10 C py
227 5.214105 8 C py 140 -4.777417 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130811D-01
MO Center= 5.6D-01, 5.2D-01, -1.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.047480 2 C s 139 15.028738 5 C px
167 -11.958554 6 C s 254 -10.045001 9 C s
81 9.404363 3 C px 255 7.165756 9 C px
83 -6.935333 3 C pz 284 6.709639 10 C px
80 5.580388 3 C s 82 5.393370 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172138D-01
MO Center= 4.2D-01, -2.5D-01, 1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.237820 8 C s 51 24.523184 2 C s
138 -16.324411 5 C s 196 11.316085 7 C s
80 -10.270774 3 C s 81 10.218155 3 C px
256 7.748229 9 C py 283 7.671838 10 C s
226 7.072856 8 C px 22 -6.731364 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.184527D-01
MO Center= -9.7D-01, -6.1D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.548496 9 C s 196 -16.658526 7 C s
283 7.797631 10 C s 140 7.361684 5 C py
284 -7.398139 10 C px 256 6.968892 9 C py
352 -6.826234 16 H s 80 -6.388733 3 C s
312 -5.229594 12 H s 52 -5.090672 2 C px
Vector 62 Occ=0.000000D+00 E= 2.255455D-01
MO Center= -3.3D-01, -9.4D-05, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.471098 10 C s 225 -9.176179 8 C s
256 8.585147 9 C py 284 8.412007 10 C px
227 7.943509 8 C py 312 6.750243 12 H s
255 6.653671 9 C px 51 -5.394070 2 C s
285 -5.216356 10 C py 169 -4.957069 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301453D-01
MO Center= 9.7D-01, -1.3D+00, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.546540 8 C s 256 -13.270511 9 C py
283 -11.250058 10 C s 285 10.406879 10 C py
80 -10.035074 3 C s 284 -8.006832 10 C px
342 -6.944450 15 H s 302 6.591257 11 H s
227 -6.539582 8 C py 352 6.291679 16 H s
Vector 64 Occ=0.000000D+00 E= 2.370128D-01
MO Center= 3.4D-02, -4.9D-01, -4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.341904 5 C px 80 12.965808 3 C s
254 -11.540095 9 C s 81 10.495663 3 C px
196 -9.778327 7 C s 22 9.685043 1 Cl s
285 -9.305421 10 C py 53 8.140432 2 C py
167 -8.056429 6 C s 255 7.906671 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441749D-01
MO Center= 1.6D+00, 4.8D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.522178 9 C s 80 -16.085128 3 C s
196 -14.943901 7 C s 284 -14.593395 10 C px
225 11.140474 8 C s 226 -7.415105 8 C px
139 -7.210592 5 C px 352 -6.535549 16 H s
332 6.500377 14 H s 168 5.650736 6 C px
Vector 66 Occ=0.000000D+00 E= 2.464909D-01
MO Center= 1.2D+00, -2.9D-01, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.580954 3 C s 51 19.245989 2 C s
138 -14.584416 5 C s 254 11.548753 9 C s
226 9.659471 8 C px 225 -8.858029 8 C s
196 8.633885 7 C s 255 -7.320137 9 C px
139 -6.617064 5 C px 302 -6.548904 11 H s
Vector 67 Occ=0.000000D+00 E= 2.526782D-01
MO Center= 5.4D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.874767 9 C s 51 -19.188323 2 C s
139 -18.563668 5 C px 80 -16.738660 3 C s
225 -16.107768 8 C s 167 14.372592 6 C s
168 13.385931 6 C px 196 -12.616582 7 C s
140 11.457829 5 C py 283 10.822682 10 C s
Vector 68 Occ=0.000000D+00 E= 2.584431D-01
MO Center= 1.8D+00, 1.0D+00, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.748270 2 C s 168 20.968060 6 C px
225 -19.585470 8 C s 81 17.304018 3 C px
197 15.623177 7 C px 82 14.579779 3 C py
169 12.419190 6 C py 196 -12.469328 7 C s
198 -9.611625 7 C py 227 -9.306389 8 C py
Vector 69 Occ=0.000000D+00 E= 2.619185D-01
MO Center= 1.4D+00, 5.0D-01, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.062777 7 C s 254 -6.197775 9 C s
168 -5.018792 6 C px 284 4.938808 10 C px
51 4.641978 2 C s 167 -4.482026 6 C s
228 -3.874490 8 C pz 199 3.486423 7 C pz
83 -3.319595 3 C pz 139 3.185733 5 C px
Vector 70 Occ=0.000000D+00 E= 2.657659D-01
MO Center= 9.6D-01, 4.0D-01, 3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.754917 9 C s 80 -6.318433 3 C s
285 6.029243 10 C py 225 -5.982770 8 C s
352 5.823846 16 H s 139 -4.510414 5 C px
196 -3.738854 7 C s 342 -3.475783 15 H s
168 3.407754 6 C px 52 -2.937868 2 C px
Vector 71 Occ=0.000000D+00 E= 2.694434D-01
MO Center= 9.3D-01, 1.0D+00, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.149600 9 C s 139 7.871105 5 C px
169 7.820262 6 C py 322 -6.811843 13 H s
22 6.074417 1 Cl s 82 5.291854 3 C py
140 -5.187647 5 C py 80 4.123400 3 C s
227 -3.985117 8 C py 197 3.924002 7 C px
Vector 72 Occ=0.000000D+00 E= 2.752700D-01
MO Center= 8.7D-01, 3.0D-01, -4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.217646 2 C s 80 -9.092920 3 C s
284 -7.466074 10 C px 254 6.106899 9 C s
196 -5.803900 7 C s 82 5.546192 3 C py
140 4.595905 5 C py 168 4.337055 6 C px
83 -4.169622 3 C pz 141 4.083873 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.792789D-01
MO Center= 1.9D+00, 4.6D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.458363 8 C s 51 -18.389230 2 C s
197 -10.627171 7 C px 81 -9.823401 3 C px
168 -9.633278 6 C px 82 -8.088410 3 C py
352 -7.730389 16 H s 255 -7.123968 9 C px
198 5.632877 7 C py 139 -5.365311 5 C px
Vector 74 Occ=0.000000D+00 E= 2.857698D-01
MO Center= 1.4D+00, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -13.022711 8 C py 254 -12.806169 9 C s
80 12.237078 3 C s 168 9.547296 6 C px
352 -8.883623 16 H s 255 -8.347600 9 C px
51 -8.301389 2 C s 167 8.216584 6 C s
285 -8.048080 10 C py 138 7.524147 5 C s
Vector 75 Occ=0.000000D+00 E= 2.929861D-01
MO Center= 6.7D-01, 3.5D-01, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.934015 7 C s 225 14.681679 8 C s
227 -14.375262 8 C py 283 -13.222322 10 C s
80 -12.845677 3 C s 284 -12.771339 10 C px
51 12.609870 2 C s 255 -12.300695 9 C px
256 -9.318095 9 C py 254 -7.314645 9 C s
Vector 76 Occ=0.000000D+00 E= 2.991932D-01
MO Center= 6.0D-01, 7.3D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.042900 2 C s 225 -17.071551 8 C s
283 8.782358 10 C s 22 -7.995708 1 Cl s
254 6.897596 9 C s 256 6.198706 9 C py
83 -5.358161 3 C pz 140 4.996778 5 C py
139 4.818285 5 C px 255 4.439201 9 C px
Vector 77 Occ=0.000000D+00 E= 3.089722D-01
MO Center= 4.5D-01, 1.2D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.339969 9 C s 51 -26.159275 2 C s
225 -21.016305 8 C s 283 20.673678 10 C s
139 -18.497564 5 C px 81 -16.402748 3 C px
227 15.060194 8 C py 285 12.349074 10 C py
80 -10.919521 3 C s 167 10.770461 6 C s
Vector 78 Occ=0.000000D+00 E= 3.151180D-01
MO Center= 2.0D-01, 5.1D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.692334 3 C s 196 -25.951656 7 C s
225 -23.095475 8 C s 138 16.129316 5 C s
22 -13.922911 1 Cl s 140 12.619804 5 C py
256 12.176289 9 C py 283 11.729962 10 C s
285 -10.919136 10 C py 168 10.839767 6 C px
Vector 79 Occ=0.000000D+00 E= 3.235883D-01
MO Center= 1.4D-01, -2.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.590058 2 C s 80 -34.855386 3 C s
254 34.495011 9 C s 225 -29.407881 8 C s
138 -23.843168 5 C s 140 16.121778 5 C py
168 12.384107 6 C px 283 11.934777 10 C s
226 10.542277 8 C px 139 -9.428046 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276098D-01
MO Center= 1.1D+00, 9.8D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.915285 8 C s 51 49.324073 2 C s
196 -44.750421 7 C s 283 -34.426566 10 C s
167 -30.365095 6 C s 82 19.438248 3 C py
81 18.333974 3 C px 139 14.517325 5 C px
80 -11.900009 3 C s 198 11.631168 7 C py
Vector 81 Occ=0.000000D+00 E= 3.346648D-01
MO Center= 1.5D+00, 7.7D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -50.585629 9 C s 196 48.200183 7 C s
227 -40.154022 8 C py 283 -37.390868 10 C s
225 27.108856 8 C s 255 -24.339393 9 C px
256 -23.363859 9 C py 197 13.779594 7 C px
198 -10.295904 7 C py 167 9.720273 6 C s
Vector 82 Occ=0.000000D+00 E= 3.393617D-01
MO Center= 6.5D-01, 2.0D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.830136 3 C s 139 27.903795 5 C px
167 -27.277626 6 C s 255 24.754459 9 C px
227 23.311395 8 C py 254 -21.346195 9 C s
138 17.097885 5 C s 284 17.088617 10 C px
285 -13.718115 10 C py 140 -13.536559 5 C py
Vector 83 Occ=0.000000D+00 E= 3.445000D-01
MO Center= 8.7D-01, 2.4D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.156247 9 C s 139 -32.597356 5 C px
225 -30.905018 8 C s 283 27.561888 10 C s
138 -23.200034 5 C s 80 -21.007321 3 C s
227 17.139531 8 C py 256 16.533229 9 C py
197 -12.295270 7 C px 51 -11.853393 2 C s
Vector 84 Occ=0.000000D+00 E= 3.533220D-01
MO Center= 1.3D+00, 2.6D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.881881 8 C py 255 -42.514904 9 C px
167 41.616507 6 C s 284 -36.226828 10 C px
80 -35.616242 3 C s 283 -35.053596 10 C s
139 -28.526559 5 C px 197 28.073752 7 C px
225 24.085334 8 C s 140 22.460318 5 C py
Vector 85 Occ=0.000000D+00 E= 3.616590D-01
MO Center= 1.1D+00, 9.4D-01, -2.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.501015 7 C s 225 -47.196982 8 C s
284 46.543050 10 C px 168 -43.431300 6 C px
283 38.151487 10 C s 138 -36.691955 5 C s
197 -33.794204 7 C px 167 -32.535622 6 C s
140 -31.819541 5 C py 255 30.735462 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694227D-01
MO Center= 7.6D-01, 3.2D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.143788 6 C s 227 -29.707163 8 C py
168 23.210803 6 C px 284 -23.091545 10 C px
255 -22.707546 9 C px 197 21.928671 7 C px
256 -17.517472 9 C py 283 -17.245840 10 C s
139 -16.105403 5 C px 80 -14.796833 3 C s
Vector 87 Occ=0.000000D+00 E= 3.825324D-01
MO Center= 8.2D-01, 1.2D+00, 3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.212740 6 C px 197 47.189539 7 C px
227 -44.323453 8 C py 80 38.050281 3 C s
169 36.638778 6 C py 254 -36.602065 9 C s
196 -35.798527 7 C s 225 -31.466465 8 C s
51 30.210752 2 C s 138 29.011233 5 C s
Vector 88 Occ=0.000000D+00 E= 3.967400D-01
MO Center= -4.9D-01, -2.6D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 70.715400 2 C s 168 29.418435 6 C px
227 -26.938578 8 C py 225 -22.958222 8 C s
197 22.784042 7 C px 255 -19.863256 9 C px
22 -17.439002 1 Cl s 81 16.862620 3 C px
169 16.216833 6 C py 80 -15.959835 3 C s
Vector 89 Occ=0.000000D+00 E= 4.037864D-01
MO Center= 6.5D-01, -2.5D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.713065 7 C s 168 -27.046999 6 C px
138 -26.561356 5 C s 284 21.570530 10 C px
197 -19.398299 7 C px 140 -17.239063 5 C py
51 16.085438 2 C s 169 -13.772939 6 C py
167 -13.536014 6 C s 225 -13.420886 8 C s
Vector 90 Occ=0.000000D+00 E= 4.136613D-01
MO Center= 5.8D-02, 4.0D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.409735 7 C s 80 -14.312880 3 C s
138 -11.764596 5 C s 168 -11.581296 6 C px
51 9.845832 2 C s 256 8.483364 9 C py
139 -8.316417 5 C px 342 7.107302 15 H s
81 -6.962164 3 C px 255 -6.506561 9 C px
Vector 91 Occ=0.000000D+00 E= 4.157803D-01
MO Center= 3.4D-03, 1.2D+00, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.758684 2 C s 168 20.930492 6 C px
196 -19.652501 7 C s 82 16.175424 3 C py
80 -14.519975 3 C s 284 -13.899891 10 C px
254 13.603886 9 C s 256 -13.236363 9 C py
283 -11.937364 10 C s 81 8.531621 3 C px
Vector 92 Occ=0.000000D+00 E= 4.188236D-01
MO Center= 2.1D+00, 5.2D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.364131 3 C s 254 -23.168685 9 C s
138 18.430189 5 C s 139 15.890113 5 C px
226 -14.916090 8 C px 169 12.856793 6 C py
196 -11.841091 7 C s 255 10.798057 9 C px
332 9.217182 14 H s 284 7.819545 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344366D-01
MO Center= -4.5D-01, 9.6D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.668810 7 C s 254 -24.110521 9 C s
168 -19.409848 6 C px 225 18.574493 8 C s
140 -16.483241 5 C py 139 15.448982 5 C px
256 -10.560763 9 C py 167 -10.395181 6 C s
283 -9.848661 10 C s 51 8.702632 2 C s
Vector 94 Occ=0.000000D+00 E= 4.427033D-01
MO Center= 1.5D-01, 4.6D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.739766 8 C s 254 -14.660498 9 C s
283 -14.521254 10 C s 82 13.178841 3 C py
51 12.215293 2 C s 256 -11.776635 9 C py
139 10.965349 5 C px 140 -7.630706 5 C py
227 -7.282215 8 C py 167 -6.209746 6 C s
Vector 95 Occ=0.000000D+00 E= 4.544044D-01
MO Center= -8.2D-01, 6.0D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.727689 2 C s 139 13.709146 5 C px
284 13.477547 10 C px 167 -13.406713 6 C s
285 -12.931743 10 C py 80 12.104758 3 C s
81 12.074408 3 C px 256 11.109739 9 C py
254 -10.320379 9 C s 83 -8.644780 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.677328D-01
MO Center= -2.0D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.548922 6 C px 225 -23.748022 8 C s
51 18.439099 2 C s 254 17.257192 9 C s
196 -16.918103 7 C s 140 14.808283 5 C py
167 12.958725 6 C s 197 10.916495 7 C px
226 10.916519 8 C px 80 -10.717966 3 C s
Vector 97 Occ=0.000000D+00 E= 4.852788D-01
MO Center= -2.7D-01, 6.6D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.457413 8 C s 80 -25.865945 3 C s
168 -23.373540 6 C px 196 20.224314 7 C s
167 -14.683972 6 C s 283 -13.506446 10 C s
140 -13.066696 5 C py 138 -12.952345 5 C s
226 -12.553509 8 C px 256 -11.291764 9 C py
Vector 98 Occ=0.000000D+00 E= 4.939951D-01
MO Center= -1.3D+00, -5.2D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -14.100615 6 C s 51 13.204770 2 C s
168 -11.083068 6 C px 255 10.258869 9 C px
227 9.738056 8 C py 139 8.121023 5 C px
285 -8.036278 10 C py 197 -7.290500 7 C px
284 7.176615 10 C px 47 -6.015330 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973696D-01
MO Center= 1.6D+00, 2.5D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.214554 2 C s 284 11.740100 10 C px
225 -9.579061 8 C s 167 -9.269671 6 C s
81 7.831250 3 C px 196 6.838300 7 C s
138 -6.220653 5 C s 169 6.167994 6 C py
254 -5.791960 9 C s 250 -5.736034 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096789D-01
MO Center= -8.1D-01, -4.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.364436 2 C s 80 10.967753 3 C s
254 -9.738392 9 C s 285 -9.583564 10 C py
81 9.335358 3 C px 284 7.758998 10 C px
352 -6.937311 16 H s 167 -6.644167 6 C s
225 -5.847901 8 C s 256 5.587422 9 C py
Vector 101 Occ=0.000000D+00 E= 5.182428D-01
MO Center= -1.5D+00, -7.6D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -11.219644 7 C s 80 11.021852 3 C s
139 10.351115 5 C px 167 -9.581242 6 C s
255 8.844503 9 C px 227 8.751486 8 C py
81 7.650633 3 C px 76 6.813683 3 C s
82 6.313870 3 C py 138 5.916232 5 C s
Vector 102 Occ=0.000000D+00 E= 5.282579D-01
MO Center= 1.5D-01, -4.5D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.981036 7 C s 254 -13.695112 9 C s
168 -12.004082 6 C px 284 11.242626 10 C px
140 -11.156685 5 C py 139 10.917598 5 C px
255 10.501792 9 C px 167 -10.252207 6 C s
80 8.488870 3 C s 227 6.880432 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423589D-01
MO Center= -5.7D-01, -3.2D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.362526 2 C s 196 11.641449 7 C s
167 -8.804490 6 C s 138 -7.963520 5 C s
82 7.538211 3 C py 284 7.311917 10 C px
225 -6.825327 8 C s 81 6.431102 3 C px
140 -6.275976 5 C py 254 -5.559324 9 C s
Vector 104 Occ=0.000000D+00 E= 5.561420D-01
MO Center= 5.8D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.731987 3 C s 254 -22.168941 9 C s
138 21.479444 5 C s 139 17.827178 5 C px
225 15.890286 8 C s 283 -12.644321 10 C s
196 -11.049560 7 C s 169 10.537273 6 C py
227 -8.582222 8 C py 256 -8.571276 9 C py
Vector 105 Occ=0.000000D+00 E= 5.605095D-01
MO Center= -1.2D+00, -7.9D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.561989 7 C s 51 -13.141176 2 C s
168 -11.896120 6 C px 139 -11.796860 5 C px
197 -9.178786 7 C px 283 8.566981 10 C s
227 8.057833 8 C py 169 -7.844987 6 C py
81 -7.210544 3 C px 284 6.753278 10 C px
Vector 106 Occ=0.000000D+00 E= 5.658571D-01
MO Center= -3.2D-01, -8.5D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.156447 6 C s 82 -6.433594 3 C py
81 -5.692500 3 C px 140 5.512407 5 C py
51 -5.219508 2 C s 279 5.101374 10 C s
163 -4.629841 6 C s 134 4.387757 5 C s
197 3.960035 7 C px 47 3.756070 2 C s
Vector 107 Occ=0.000000D+00 E= 5.801832D-01
MO Center= -3.0D-01, -5.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.919503 9 C s 80 -10.491167 3 C s
139 -9.269013 5 C px 283 8.844741 10 C s
227 8.180849 8 C py 138 -6.992357 5 C s
197 -5.670599 7 C px 134 5.183419 5 C s
169 -5.057055 6 C py 250 -4.654452 9 C s
Vector 108 Occ=0.000000D+00 E= 5.822929D-01
MO Center= 2.9D-01, 1.1D-01, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.663095 2 C s 163 6.659161 6 C s
225 -5.024061 8 C s 196 -4.399050 7 C s
168 4.262044 6 C px 254 4.268941 9 C s
250 -3.875992 9 C s 134 3.639378 5 C s
109 -3.339454 4 O s 76 3.295615 3 C s
Vector 109 Occ=0.000000D+00 E= 5.939210D-01
MO Center= -1.1D+00, -6.7D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.427092 7 C s 139 -9.831823 5 C px
51 -7.701001 2 C s 225 -6.651670 8 C s
82 -6.536591 3 C py 168 -6.548590 6 C px
138 -6.121244 5 C s 284 4.972700 10 C px
76 -3.906732 3 C s 140 -3.709047 5 C py
Vector 110 Occ=0.000000D+00 E= 6.043463D-01
MO Center= 3.3D-01, -5.1D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.005255 1 Cl s 279 5.492617 10 C s
76 4.850025 3 C s 53 4.377875 2 C py
352 4.318279 16 H s 81 4.256039 3 C px
51 -4.069973 2 C s 221 -3.950591 8 C s
82 3.489155 3 C py 255 3.166589 9 C px
Vector 111 Occ=0.000000D+00 E= 6.133056D-01
MO Center= 9.2D-02, -3.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.824189 3 C s 284 19.387740 10 C px
255 17.119659 9 C px 227 14.743893 8 C py
167 -14.452587 6 C s 283 12.015670 10 C s
168 -11.897579 6 C px 254 -11.611075 9 C s
197 -9.595346 7 C px 140 -9.185429 5 C py
Vector 112 Occ=0.000000D+00 E= 6.184173D-01
MO Center= -6.7D-01, -5.7D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.099339 10 C s 168 11.475424 6 C px
227 -10.950596 8 C py 255 -9.006540 9 C px
225 8.581499 8 C s 197 8.061405 7 C px
256 -7.533434 9 C py 167 5.979963 6 C s
284 -5.982916 10 C px 81 5.753557 3 C px
Vector 113 Occ=0.000000D+00 E= 6.242293D-01
MO Center= 4.4D-01, -1.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.656874 8 C s 196 -9.276878 7 C s
51 8.474165 2 C s 22 -7.084982 1 Cl s
279 5.962904 10 C s 254 5.095151 9 C s
138 4.319153 5 C s 283 -4.284636 10 C s
76 -4.175467 3 C s 140 3.697805 5 C py
Vector 114 Occ=0.000000D+00 E= 6.397427D-01
MO Center= 6.6D-01, -1.8D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -17.950894 10 C s 168 17.450058 6 C px
196 -16.154622 7 C s 227 -14.427410 8 C py
51 13.193305 2 C s 197 12.751860 7 C px
255 -12.029530 9 C px 284 -11.969785 10 C px
225 11.896106 8 C s 256 -11.836076 9 C py
Vector 115 Occ=0.000000D+00 E= 6.476448D-01
MO Center= 1.0D+00, 3.5D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.622626 3 C s 225 -12.558343 8 C s
283 12.443691 10 C s 284 11.078983 10 C px
254 -10.997587 9 C s 255 9.975152 9 C px
139 8.652024 5 C px 192 8.424811 7 C s
256 8.401629 9 C py 285 -8.315954 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487274D-01
MO Center= -2.7D-01, -6.4D-04, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 16.007736 6 C s 168 13.955918 6 C px
284 -10.972654 10 C px 197 10.794836 7 C px
196 -10.696522 7 C s 227 -9.641426 8 C py
139 -9.007917 5 C px 254 8.433194 9 C s
140 7.542478 5 C py 255 -6.912783 9 C px
Vector 117 Occ=0.000000D+00 E= 6.616310D-01
MO Center= 8.8D-01, 5.9D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.929792 7 C s 254 -12.611291 9 C s
284 9.724563 10 C px 80 8.969289 3 C s
140 -8.036251 5 C py 167 -8.072190 6 C s
225 -7.725423 8 C s 221 -7.178347 8 C s
250 6.581512 9 C s 279 -6.297206 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742236D-01
MO Center= 8.1D-01, -2.9D-01, 9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.245149 8 C s 47 7.484495 2 C s
254 7.316366 9 C s 22 -5.962021 1 Cl s
196 -5.722954 7 C s 139 -4.779544 5 C px
284 -4.310982 10 C px 227 4.003491 8 C py
76 -3.931169 3 C s 51 -3.899959 2 C s
Vector 119 Occ=0.000000D+00 E= 6.780694D-01
MO Center= 1.0D+00, 2.7D-01, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.349831 2 C s 168 17.193837 6 C px
196 -16.104241 7 C s 80 -15.391150 3 C s
254 15.135823 9 C s 284 -12.327714 10 C px
140 12.029594 5 C py 227 -11.407691 8 C py
197 11.288648 7 C px 255 -10.788473 9 C px
Vector 120 Occ=0.000000D+00 E= 6.828624D-01
MO Center= 4.8D-02, 1.5D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.097451 5 C px 196 -10.816406 7 C s
47 10.408938 2 C s 138 10.196247 5 C s
225 10.185199 8 C s 51 9.708294 2 C s
283 -7.483061 10 C s 168 6.971220 6 C px
254 -6.553602 9 C s 284 -6.485721 10 C px
Vector 121 Occ=0.000000D+00 E= 6.877507D-01
MO Center= 4.3D-01, 3.1D-02, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.606437 2 C s 225 -15.256623 8 C s
284 11.431895 10 C px 139 11.161322 5 C px
80 9.440263 3 C s 81 9.371490 3 C px
283 8.724691 10 C s 256 8.392118 9 C py
167 -8.021855 6 C s 285 -7.228201 10 C py
Vector 122 Occ=0.000000D+00 E= 7.040217D-01
MO Center= 1.0D+00, 2.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.824340 8 C s 196 -9.485599 7 C s
138 6.602078 5 C s 283 -6.296318 10 C s
284 -5.705836 10 C px 6 5.169880 1 Cl s
22 -3.330943 1 Cl s 250 2.929466 9 C s
256 -2.665229 9 C py 139 2.471594 5 C px
Vector 123 Occ=0.000000D+00 E= 7.093105D-01
MO Center= -7.5D-02, -1.3D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.912958 9 C s 80 20.185113 3 C s
284 13.503421 10 C px 196 11.764540 7 C s
225 -9.256583 8 C s 51 -8.740814 2 C s
140 -8.250397 5 C py 139 8.013434 5 C px
255 7.412095 9 C px 47 -6.191789 2 C s
Vector 124 Occ=0.000000D+00 E= 7.199017D-01
MO Center= 1.1D+00, 1.0D+00, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.571766 8 C s 196 -10.175178 7 C s
284 -7.254826 10 C px 51 -6.283057 2 C s
283 -5.414505 10 C s 138 4.783690 5 C s
254 4.733009 9 C s 80 -3.461061 3 C s
256 -3.302755 9 C py 81 -3.284801 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251389D-01
MO Center= 9.4D-01, -5.0D-03, -7.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.307439 3 C s 80 -4.968782 3 C s
283 -4.378120 10 C s 227 -4.233766 8 C py
255 -4.152089 9 C px 279 4.135247 10 C s
6 -4.045233 1 Cl s 51 4.007195 2 C s
256 -3.449231 9 C py 225 3.299207 8 C s
Vector 126 Occ=0.000000D+00 E= 7.292128D-01
MO Center= 1.9D+00, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.337590 8 C s 51 15.393290 2 C s
192 -9.700878 7 C s 255 9.425007 9 C px
82 8.540150 3 C py 81 8.334728 3 C px
76 -8.150954 3 C s 283 7.621713 10 C s
140 -6.615060 5 C py 227 6.424206 8 C py
Vector 127 Occ=0.000000D+00 E= 7.478152D-01
MO Center= 1.6D-01, -5.7D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.963234 2 C s 80 -16.339593 3 C s
284 -14.359305 10 C px 255 -13.251233 9 C px
76 -12.365365 3 C s 227 -11.536452 8 C py
168 10.725136 6 C px 254 9.652347 9 C s
140 8.937719 5 C py 197 8.874427 7 C px
Vector 128 Occ=0.000000D+00 E= 7.566964D-01
MO Center= 7.5D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.347464 2 C s 168 10.573999 6 C px
80 10.299641 3 C s 196 -9.200835 7 C s
81 8.835817 3 C px 225 -8.526874 8 C s
279 8.030263 10 C s 169 7.451194 6 C py
254 -7.484509 9 C s 250 -7.444812 9 C s
Vector 129 Occ=0.000000D+00 E= 7.675520D-01
MO Center= 1.2D+00, 3.6D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -15.564153 8 C s 51 15.339391 2 C s
196 13.614168 7 C s 227 -12.701723 8 C py
80 -11.430981 3 C s 167 11.211179 6 C s
138 -10.843198 5 C s 139 -10.854251 5 C px
255 -10.727948 9 C px 197 8.438475 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705847D-01
MO Center= 1.1D+00, 1.1D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.851979 3 C s 51 -17.475376 2 C s
284 9.935276 10 C px 254 -9.486432 9 C s
138 9.435314 5 C s 256 7.047441 9 C py
285 -6.791865 10 C py 255 6.682960 9 C px
225 -6.540533 8 C s 283 6.102867 10 C s
Vector 131 Occ=0.000000D+00 E= 7.803282D-01
MO Center= 6.6D-01, 6.1D-02, -9.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.545466 2 C s 139 15.029414 5 C px
80 14.417470 3 C s 254 -12.533086 9 C s
285 -10.017851 10 C py 196 -9.668784 7 C s
163 8.659171 6 C s 138 8.051443 5 C s
81 7.953277 3 C px 167 -7.770445 6 C s
Vector 132 Occ=0.000000D+00 E= 7.834677D-01
MO Center= 1.9D+00, 3.3D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.290065 8 C s 51 -19.967667 2 C s
196 -16.762229 7 C s 221 -16.220825 8 C s
284 -13.055971 10 C px 226 -10.631476 8 C px
283 -10.436561 10 C s 250 10.302175 9 C s
138 9.621974 5 C s 254 9.376597 9 C s
Vector 133 Occ=0.000000D+00 E= 7.930689D-01
MO Center= 1.6D+00, 5.7D-02, -3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.788919 8 C s 283 -22.817368 10 C s
254 -22.542578 9 C s 221 -14.793501 8 C s
139 14.614588 5 C px 138 14.202640 5 C s
80 12.661270 3 C s 250 11.680586 9 C s
256 -10.952010 9 C py 227 -8.843681 8 C py
Vector 134 Occ=0.000000D+00 E= 8.005067D-01
MO Center= 1.0D+00, -1.7D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.432838 7 C s 139 -17.821597 5 C px
51 -17.490679 2 C s 225 -17.142176 8 C s
138 -14.754658 5 C s 192 -12.594168 7 C s
168 -10.970218 6 C px 163 10.148652 6 C s
167 9.547452 6 C s 283 8.809476 10 C s
Vector 135 Occ=0.000000D+00 E= 8.100672D-01
MO Center= -1.6D-01, -1.8D-02, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 29.013284 2 C s 138 -11.248427 5 C s
196 10.933202 7 C s 80 -10.675979 3 C s
22 -7.799565 1 Cl s 221 6.437916 8 C s
54 -5.498777 2 C pz 167 -5.300498 6 C s
192 -5.244823 7 C s 225 -5.247363 8 C s
Vector 136 Occ=0.000000D+00 E= 8.119534D-01
MO Center= 1.0D+00, -4.0D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.547261 2 C s 196 23.539725 7 C s
254 -12.786841 9 C s 138 -12.630160 5 C s
82 9.352063 3 C py 167 -8.902407 6 C s
285 8.358528 10 C py 226 8.272317 8 C px
140 -8.121160 5 C py 80 -7.905696 3 C s
Vector 137 Occ=0.000000D+00 E= 8.201236D-01
MO Center= 1.3D+00, 5.5D-01, -2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.397569 9 C s 225 19.538464 8 C s
196 14.935556 7 C s 168 -14.664581 6 C px
139 14.165749 5 C px 140 -12.435260 5 C py
167 -11.593558 6 C s 256 -10.140517 9 C py
283 -9.682729 10 C s 250 8.945314 9 C s
Vector 138 Occ=0.000000D+00 E= 8.282353D-01
MO Center= 1.4D+00, 1.1D+00, -1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -14.142342 9 C s 225 13.797741 8 C s
80 10.072927 3 C s 139 9.404813 5 C px
226 -8.845412 8 C px 138 7.987623 5 C s
283 -7.999465 10 C s 168 -7.940631 6 C px
140 -6.438163 5 C py 169 6.449711 6 C py
Vector 139 Occ=0.000000D+00 E= 8.296463D-01
MO Center= 1.1D+00, 8.7D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.148172 8 C s 254 -14.220087 9 C s
168 -13.749085 6 C px 167 -13.145611 6 C s
139 11.865038 5 C px 80 10.134006 3 C s
140 -9.798390 5 C py 192 8.976179 7 C s
284 7.848726 10 C px 226 -7.234172 8 C px
Vector 140 Occ=0.000000D+00 E= 8.416894D-01
MO Center= 7.3D-01, 8.8D-02, 2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.759116 9 C s 80 -14.065593 3 C s
196 -12.646046 7 C s 139 -10.427673 5 C px
140 9.289611 5 C py 51 8.234226 2 C s
134 7.980113 5 C s 284 -7.411568 10 C px
168 6.708003 6 C px 138 -5.338477 5 C s
Vector 141 Occ=0.000000D+00 E= 8.526798D-01
MO Center= 4.7D-01, 2.1D-01, -2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.652707 9 C s 134 11.525632 5 C s
225 11.539747 8 C s 76 -10.286233 3 C s
256 -10.162307 9 C py 283 -9.424315 10 C s
51 -9.104841 2 C s 250 8.594373 9 C s
196 7.674029 7 C s 227 -6.120973 8 C py
Vector 142 Occ=0.000000D+00 E= 8.539324D-01
MO Center= 1.0D+00, 3.4D-01, -3.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.118212 9 C s 76 -10.669374 3 C s
196 -10.187990 7 C s 168 9.037673 6 C px
51 -8.428040 2 C s 167 8.416748 6 C s
284 -8.182158 10 C px 279 -7.536480 10 C s
80 -7.225533 3 C s 139 -6.518581 5 C px
Vector 143 Occ=0.000000D+00 E= 8.701078D-01
MO Center= 7.5D-01, 1.4D-01, -9.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.156292 5 C s 80 -6.886272 3 C s
192 -6.198205 7 C s 196 6.061133 7 C s
225 5.542105 8 C s 221 -5.009394 8 C s
168 -3.635853 6 C px 81 -3.600688 3 C px
138 -3.574517 5 C s 281 -3.537090 10 C py
Vector 144 Occ=0.000000D+00 E= 8.775140D-01
MO Center= 8.2D-01, 4.6D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.304318 6 C s 196 -8.092273 7 C s
51 7.672475 2 C s 225 6.446203 8 C s
76 -5.227492 3 C s 254 5.240982 9 C s
279 -4.386397 10 C s 284 -4.204256 10 C px
134 3.919650 5 C s 82 3.825730 3 C py
Vector 145 Occ=0.000000D+00 E= 8.865134D-01
MO Center= 4.9D-01, 5.2D-01, -5.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.543063 3 C s 138 8.601483 5 C s
279 8.127594 10 C s 196 -6.932903 7 C s
254 -6.605001 9 C s 163 -6.151357 6 C s
168 5.773092 6 C px 197 5.529830 7 C px
225 -4.277293 8 C s 109 -4.199352 4 O s
Vector 146 Occ=0.000000D+00 E= 9.103992D-01
MO Center= 6.6D-01, 2.9D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.835276 3 C s 139 4.181045 5 C px
254 -3.942487 9 C s 284 3.906649 10 C px
192 3.692518 7 C s 6 -2.723481 1 Cl s
255 2.675893 9 C px 283 2.566961 10 C s
168 -2.536916 6 C px 225 -2.525625 8 C s
Vector 147 Occ=0.000000D+00 E= 9.226688D-01
MO Center= 1.4D+00, 3.0D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 15.999905 6 C s 192 -15.621485 7 C s
279 15.062905 10 C s 250 -14.158741 9 C s
134 -13.360158 5 C s 221 12.546893 8 C s
227 8.448624 8 C py 254 7.858037 9 C s
255 6.797782 9 C px 225 -6.267146 8 C s
Vector 148 Occ=0.000000D+00 E= 9.380927D-01
MO Center= 3.1D-01, 9.2D-02, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.178528 6 C s 192 -12.973745 7 C s
51 8.255740 2 C s 80 -7.570668 3 C s
227 -6.382017 8 C py 168 6.136192 6 C px
255 -5.946637 9 C px 134 -5.786385 5 C s
221 5.597460 8 C s 139 -5.531313 5 C px
Vector 149 Occ=0.000000D+00 E= 9.605450D-01
MO Center= 9.8D-01, 1.6D-01, -2.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.329274 5 C px 196 -11.318693 7 C s
80 10.557648 3 C s 51 10.390979 2 C s
47 -8.326379 2 C s 192 7.236447 7 C s
138 6.912393 5 C s 254 -5.481274 9 C s
168 5.360331 6 C px 250 5.309565 9 C s
Vector 150 Occ=0.000000D+00 E= 9.635596D-01
MO Center= 4.0D-01, -1.0D-01, -7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.588868 8 C py 80 10.550776 3 C s
283 10.330783 10 C s 255 9.678079 9 C px
284 9.656280 10 C px 51 -7.799075 2 C s
225 -7.797863 8 C s 256 7.124583 9 C py
197 -6.790169 7 C px 167 -6.390236 6 C s
Vector 151 Occ=0.000000D+00 E= 9.724235D-01
MO Center= 9.6D-01, 7.3D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -12.106988 6 C px 47 11.921346 2 C s
225 10.602576 8 C s 197 -10.109122 7 C px
227 9.894356 8 C py 167 -8.257777 6 C s
165 7.459238 6 C py 51 -7.191803 2 C s
80 -6.157243 3 C s 221 -5.901577 8 C s
Vector 152 Occ=0.000000D+00 E= 9.931025D-01
MO Center= 6.3D-01, -1.7D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -7.638891 10 C s 168 7.481964 6 C px
51 6.599027 2 C s 196 -6.547325 7 C s
227 -5.652943 8 C py 197 5.118135 7 C px
225 5.079173 8 C s 82 4.756743 3 C py
256 -4.543493 9 C py 163 4.437927 6 C s
Vector 153 Occ=0.000000D+00 E= 1.010933D+00
MO Center= 5.9D-01, 6.1D-02, -2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.623664 8 C s 134 4.411423 5 C s
196 3.180595 7 C s 279 -2.814518 10 C s
168 -2.693507 6 C px 80 -2.592563 3 C s
81 -2.269807 3 C px 283 -2.232525 10 C s
139 -1.940466 5 C px 51 -1.850103 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018676D+00
MO Center= 4.7D-01, 1.6D-01, 1.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.878842 5 C py 163 -10.683037 6 C s
284 9.777048 10 C px 280 -8.651511 10 C px
167 -8.601240 6 C s 168 -8.372905 6 C px
227 7.943915 8 C py 255 7.661916 9 C px
47 -7.346527 2 C s 80 7.156761 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035618D+00
MO Center= 6.1D-01, 3.4D-01, 2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.532087 2 C s 192 -9.148681 7 C s
279 6.989272 10 C s 51 -6.260806 2 C s
250 -5.732896 9 C s 167 5.097637 6 C s
221 5.009530 8 C s 76 -4.969388 3 C s
284 -4.503076 10 C px 225 4.281144 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077164D+00
MO Center= 5.1D-01, 8.6D-04, 1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.448907 5 C s 76 -8.734843 3 C s
51 -5.520643 2 C s 225 4.651759 8 C s
254 4.500655 9 C s 284 -4.335852 10 C px
196 -4.095165 7 C s 77 -4.046521 3 C px
163 -3.535397 6 C s 279 -3.186229 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086713D+00
MO Center= 3.3D-01, 2.1D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.823337 5 C s 136 -8.248725 5 C py
78 7.659354 3 C py 254 6.933257 9 C s
109 -5.949889 4 O s 139 -5.595812 5 C px
163 5.311318 6 C s 168 -5.107280 6 C px
227 4.317571 8 C py 197 -4.179693 7 C px
Vector 158 Occ=0.000000D+00 E= 1.133583D+00
MO Center= 1.1D+00, 2.0D-02, 8.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 19.007010 9 C s 221 -18.847341 8 C s
192 18.559541 7 C s 134 16.866959 5 C s
279 -15.302063 10 C s 163 -14.838231 6 C s
252 9.533899 9 C py 222 8.724253 8 C px
47 -8.054397 2 C s 80 -7.712618 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149581D+00
MO Center= 9.4D-01, 2.9D-01, 3.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.370947 10 C s 250 -12.912536 9 C s
221 7.834104 8 C s 136 6.459258 5 C py
135 -6.412760 5 C px 281 6.096971 10 C py
168 4.872740 6 C px 252 -4.820948 9 C py
197 4.755812 7 C px 227 -4.708424 8 C py
Vector 160 Occ=0.000000D+00 E= 1.153909D+00
MO Center= 9.3D-02, -1.0D-02, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.138511 5 C px 163 -5.877136 6 C s
77 5.685380 3 C px 76 5.170485 3 C s
168 -5.187171 6 C px 196 4.909652 7 C s
283 4.794773 10 C s 284 4.721344 10 C px
105 4.082160 4 O s 227 4.061616 8 C py
Vector 161 Occ=0.000000D+00 E= 1.168103D+00
MO Center= 5.1D-01, 1.2D-01, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.263536 10 C s 250 -12.476283 9 C s
221 11.530493 8 C s 254 10.847328 9 C s
80 -9.046714 3 C s 192 -8.517917 7 C s
139 -8.314948 5 C px 281 8.269870 10 C py
136 7.819668 5 C py 252 -6.056674 9 C py
Vector 162 Occ=0.000000D+00 E= 1.181478D+00
MO Center= 2.3D-01, 1.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.459844 3 C s 135 7.449610 5 C px
163 -6.788051 6 C s 136 6.617115 5 C py
134 -6.363019 5 C s 80 -6.310196 3 C s
279 5.233196 10 C s 221 5.035558 8 C s
196 4.922913 7 C s 225 4.857609 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194590D+00
MO Center= 6.6D-01, -1.6D-02, 7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.805081 9 C s 134 7.847170 5 C s
76 -7.793531 3 C s 139 -7.790646 5 C px
135 -6.603120 5 C px 80 -6.160513 3 C s
51 -5.787874 2 C s 279 5.524805 10 C s
283 5.021204 10 C s 164 4.285999 6 C px
Vector 164 Occ=0.000000D+00 E= 1.199081D+00
MO Center= 6.6D-01, 4.4D-01, 1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.321806 10 C s 134 -7.750590 5 C s
136 7.711359 5 C py 192 -7.598772 7 C s
138 -7.045742 5 C s 164 7.004852 6 C px
254 6.962418 9 C s 139 -6.161225 5 C px
196 6.180804 7 C s 80 -6.042439 3 C s
Vector 165 Occ=0.000000D+00 E= 1.224675D+00
MO Center= 2.5D-02, 4.2D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.696691 9 C s 80 5.498091 3 C s
76 -4.427375 3 C s 225 -4.430736 8 C s
196 -4.313790 7 C s 109 3.098171 4 O s
136 -3.090138 5 C py 284 3.007810 10 C px
138 2.982556 5 C s 51 -2.780179 2 C s
Vector 166 Occ=0.000000D+00 E= 1.236751D+00
MO Center= 1.4D+00, 7.4D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.379402 6 C s 279 -4.127414 10 C s
192 -2.601472 7 C s 80 -2.362533 3 C s
136 -2.201917 5 C py 82 2.140844 3 C py
81 1.998569 3 C px 51 1.721166 2 C s
165 -1.674980 6 C py 164 1.605565 6 C px
Vector 167 Occ=0.000000D+00 E= 1.242829D+00
MO Center= 2.8D-01, 4.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.675361 5 C s 192 13.535259 7 C s
163 -13.460534 6 C s 279 -11.446454 10 C s
250 10.588924 9 C s 135 9.391313 5 C px
221 -8.689192 8 C s 281 -7.728460 10 C py
252 6.163473 9 C py 164 -6.048138 6 C px
Vector 168 Occ=0.000000D+00 E= 1.251834D+00
MO Center= 1.5D-01, 3.1D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 10.886305 6 C s 167 9.777349 6 C s
134 -9.676714 5 C s 51 -7.975154 2 C s
139 -7.920008 5 C px 221 7.548929 8 C s
168 7.494730 6 C px 47 -7.400439 2 C s
80 -6.461310 3 C s 254 6.456877 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263407D+00
MO Center= -5.1D-01, 3.9D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.817403 5 C px 80 6.102663 3 C s
134 -5.150602 5 C s 279 5.157810 10 C s
250 -4.875700 9 C s 284 4.875082 10 C px
167 -4.455112 6 C s 254 -4.326617 9 C s
285 -4.116569 10 C py 255 3.921606 9 C px
Vector 170 Occ=0.000000D+00 E= 1.276577D+00
MO Center= 7.1D-01, 3.3D-01, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.572187 10 C s 76 -10.796020 3 C s
135 -10.726416 5 C px 51 -9.314703 2 C s
221 7.748307 8 C s 139 -7.017157 5 C px
254 6.300678 9 C s 77 -6.005062 3 C px
82 -5.787555 3 C py 134 -5.559102 5 C s
Vector 171 Occ=0.000000D+00 E= 1.288933D+00
MO Center= -1.2D-01, 2.1D-01, 3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.916006 10 C s 134 -14.914140 5 C s
250 -12.046420 9 C s 221 9.561675 8 C s
163 9.021513 6 C s 192 -8.864450 7 C s
281 7.894813 10 C py 135 -7.618357 5 C px
196 7.028076 7 C s 47 -5.368309 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297137D+00
MO Center= -1.0D+00, 3.8D-01, 4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.617743 2 C s 134 -5.716276 5 C s
105 -5.611022 4 O s 51 -5.014227 2 C s
78 4.438478 3 C py 80 3.648145 3 C s
254 -3.223561 9 C s 192 -3.086382 7 C s
6 -2.824588 1 Cl s 76 -2.831833 3 C s
Vector 173 Occ=0.000000D+00 E= 1.315233D+00
MO Center= 1.9D-01, 6.6D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.814637 2 C s 250 -9.819259 9 C s
167 -9.113583 6 C s 76 8.443142 3 C s
284 8.150099 10 C px 196 7.509819 7 C s
81 6.758482 3 C px 138 -6.472473 5 C s
279 6.363919 10 C s 134 -5.710581 5 C s
Vector 174 Occ=0.000000D+00 E= 1.316246D+00
MO Center= 5.5D-01, 2.5D-01, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.056313 2 C s 47 10.427118 2 C s
279 -9.342448 10 C s 76 -9.055710 3 C s
225 -9.035656 8 C s 250 6.387971 9 C s
136 -6.013761 5 C py 168 5.827322 6 C px
78 5.172903 3 C py 80 4.797338 3 C s
Vector 175 Occ=0.000000D+00 E= 1.335193D+00
MO Center= 1.1D+00, 9.2D-02, -3.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.391732 10 C s 192 -4.305837 7 C s
80 -3.785119 3 C s 51 3.716183 2 C s
283 -3.263948 10 C s 284 -2.967265 10 C px
196 -2.883152 7 C s 47 2.789504 2 C s
140 2.802207 5 C py 168 2.756846 6 C px
Vector 176 Occ=0.000000D+00 E= 1.346812D+00
MO Center= 8.2D-01, 1.1D+00, -1.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.855859 7 C s 279 -10.074066 10 C s
76 8.977522 3 C s 164 -7.754828 6 C px
135 7.671582 5 C px 134 -7.021330 5 C s
225 -6.970786 8 C s 196 -6.769762 7 C s
80 6.290667 3 C s 77 5.227042 3 C px
Vector 177 Occ=0.000000D+00 E= 1.358705D+00
MO Center= 8.8D-01, 5.2D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.666454 5 C s 250 -8.274298 9 C s
227 6.817618 8 C py 167 -6.470031 6 C s
80 -6.118862 3 C s 197 -6.087688 7 C px
168 -5.918393 6 C px 254 5.579429 9 C s
223 -4.929360 8 C py 225 4.740418 8 C s
Vector 178 Occ=0.000000D+00 E= 1.365894D+00
MO Center= 6.3D-01, 3.6D-01, 5.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.705590 7 C s 227 7.599348 8 C py
279 -7.468394 10 C s 167 -7.258221 6 C s
255 6.459530 9 C px 251 -6.235567 9 C px
168 -5.873672 6 C px 223 -5.889391 8 C py
47 -5.223517 2 C s 105 4.830122 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384326D+00
MO Center= 2.6D-01, 5.5D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.758249 3 C s 51 -13.168499 2 C s
225 11.877054 8 C s 134 -11.281832 5 C s
135 9.743617 5 C px 168 -9.013609 6 C px
163 -8.876830 6 C s 77 8.032913 3 C px
221 6.361658 8 C s 192 -5.707668 7 C s
Vector 180 Occ=0.000000D+00 E= 1.395980D+00
MO Center= -4.3D-01, 7.6D-02, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.950378 2 C s 82 5.134405 3 C py
250 -4.797366 9 C s 280 4.744202 10 C px
163 4.671707 6 C s 135 -4.328598 5 C px
78 4.031818 3 C py 136 -3.748738 5 C py
81 3.552165 3 C px 196 3.521655 7 C s
Vector 181 Occ=0.000000D+00 E= 1.402255D+00
MO Center= -2.3D-01, 6.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.338288 3 C s 254 6.082628 9 C s
136 -5.689792 5 C py 196 -5.633221 7 C s
47 5.550282 2 C s 81 -5.507404 3 C px
167 5.325246 6 C s 51 -5.296342 2 C s
163 4.967108 6 C s 78 4.219357 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420122D+00
MO Center= 3.9D-01, 2.2D-02, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.987803 2 C s 192 -5.527124 7 C s
134 -5.349541 5 C s 77 3.114331 3 C px
225 3.096677 8 C s 135 2.797053 5 C px
283 -2.614235 10 C s 138 2.593090 5 C s
6 -2.434979 1 Cl s 227 -2.391754 8 C py
Vector 183 Occ=0.000000D+00 E= 1.438790D+00
MO Center= 1.1D+00, 7.4D-02, 3.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.479090 9 C s 280 -7.379179 10 C px
251 -6.230192 9 C px 196 5.431569 7 C s
225 -4.747596 8 C s 279 -4.738299 10 C s
136 4.198560 5 C py 138 -3.614405 5 C s
168 -3.484487 6 C px 283 3.372890 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456736D+00
MO Center= 6.5D-01, 4.0D-01, -1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.288440 5 C s 279 -10.531543 10 C s
163 -9.105513 6 C s 105 -9.011412 4 O s
76 8.423072 3 C s 168 -4.970017 6 C px
80 -4.867467 3 C s 283 4.851359 10 C s
280 -4.682161 10 C px 221 4.655625 8 C s
Vector 185 Occ=0.000000D+00 E= 1.465042D+00
MO Center= -3.4D-02, -8.8D-03, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.938971 3 C s 254 -7.698273 9 C s
250 7.517241 9 C s 284 7.141090 10 C px
192 6.073943 7 C s 280 -6.062872 10 C px
225 -5.549413 8 C s 255 5.419114 9 C px
283 4.945656 10 C s 139 4.879103 5 C px
Vector 186 Occ=0.000000D+00 E= 1.470110D+00
MO Center= 1.0D+00, 1.6D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.824661 10 C s 134 -10.541149 5 C s
254 -8.046677 9 C s 225 7.060966 8 C s
80 6.438052 3 C s 163 -6.275564 6 C s
139 6.108354 5 C px 283 -5.365577 10 C s
192 4.995577 7 C s 138 4.448378 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485723D+00
MO Center= 9.9D-01, 5.7D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.849465 10 C s 225 7.572360 8 C s
250 -6.593248 9 C s 134 -6.169295 5 C s
283 -5.319203 10 C s 136 5.014590 5 C py
76 -4.891933 3 C s 256 -4.788401 9 C py
51 4.564735 2 C s 196 -4.415502 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498334D+00
MO Center= 1.1D+00, 1.1D-01, -8.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.675499 7 C s 225 -7.300368 8 C s
76 6.839879 3 C s 250 -5.974799 9 C s
284 5.970586 10 C px 51 5.546777 2 C s
105 4.938196 4 O s 77 4.730705 3 C px
254 -4.146001 9 C s 279 3.958045 10 C s
Vector 189 Occ=0.000000D+00 E= 1.504345D+00
MO Center= 9.7D-01, -3.5D-01, -5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.907537 10 C s 250 -8.992241 9 C s
80 -7.464803 3 C s 192 7.252234 7 C s
134 -7.208458 5 C s 76 6.209428 3 C s
254 4.648660 9 C s 275 -4.644607 10 C s
138 -4.305647 5 C s 47 3.852641 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509756D+00
MO Center= 1.4D+00, 7.5D-01, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.049388 9 C s 192 -7.621865 7 C s
221 -6.041286 8 C s 223 5.203880 8 C py
279 4.609350 10 C s 252 4.053207 9 C py
134 3.226681 5 C s 196 3.131810 7 C s
227 -2.900919 8 C py 283 -2.662030 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516659D+00
MO Center= 1.2D+00, 1.6D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.194171 5 C s 250 -10.676491 9 C s
80 -9.706986 3 C s 139 -8.352026 5 C px
254 8.110935 9 C s 280 7.939339 10 C px
279 6.227921 10 C s 251 6.178928 9 C px
285 4.639980 10 C py 167 4.560285 6 C s
Vector 192 Occ=0.000000D+00 E= 1.525159D+00
MO Center= 1.3D+00, 5.2D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 14.138603 9 C s 221 -11.999722 8 C s
163 10.279994 6 C s 252 8.243347 9 C py
136 -7.589846 5 C py 223 7.479970 8 C py
227 -7.081749 8 C py 76 7.040949 3 C s
283 -6.917586 10 C s 255 -6.643306 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545594D+00
MO Center= 1.9D+00, 1.2D+00, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.477027 8 C s 250 6.933476 9 C s
139 6.770319 5 C px 134 -6.275674 5 C s
167 -5.840086 6 C s 51 5.080877 2 C s
221 -4.742108 8 C s 227 3.969688 8 C py
80 3.801616 3 C s 223 -3.757796 8 C py
Vector 194 Occ=0.000000D+00 E= 1.547482D+00
MO Center= 1.9D+00, 6.9D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.461609 5 C s 192 -7.871003 7 C s
80 6.214073 3 C s 163 -6.214616 6 C s
255 6.017702 9 C px 225 -4.824494 8 C s
221 4.725334 8 C s 51 -4.242641 2 C s
283 4.245484 10 C s 222 -3.809956 8 C px
Vector 195 Occ=0.000000D+00 E= 1.562076D+00
MO Center= 4.3D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.371034 5 C py 163 -6.861646 6 C s
165 6.340693 6 C py 164 6.253727 6 C px
196 6.261856 7 C s 135 6.116160 5 C px
51 6.016659 2 C s 134 5.851243 5 C s
167 -5.878263 6 C s 105 5.488596 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574988D+00
MO Center= 1.3D+00, 3.7D-01, -6.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.824040 10 C s 136 6.759737 5 C py
221 6.722249 8 C s 192 -6.295577 7 C s
250 -5.695223 9 C s 252 -4.415522 9 C py
164 3.930249 6 C px 223 -3.690433 8 C py
281 3.405759 10 C py 255 3.261619 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581183D+00
MO Center= 1.2D+00, 5.3D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.518556 8 C s 80 -9.183011 3 C s
254 7.485850 9 C s 138 -6.789304 5 C s
169 -6.420445 6 C py 196 6.240528 7 C s
192 -5.190731 7 C s 197 -4.992308 7 C px
139 -4.881085 5 C px 285 4.567669 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599585D+00
MO Center= -4.4D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.121510 2 C s 283 -7.110671 10 C s
225 6.506376 8 C s 254 -6.365736 9 C s
196 6.137913 7 C s 250 -5.408233 9 C s
136 -5.310212 5 C py 280 5.125749 10 C px
227 -4.800825 8 C py 221 -4.749172 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626614D+00
MO Center= 1.5D-01, 4.6D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.839600 5 C py 279 8.892341 10 C s
163 -8.451516 6 C s 192 7.973278 7 C s
168 -6.722287 6 C px 281 6.709021 10 C py
196 6.639341 7 C s 76 6.422075 3 C s
165 5.309601 6 C py 254 -4.744861 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635708D+00
MO Center= 1.1D+00, 4.2D-01, -8.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.447986 7 C s 134 13.006732 5 C s
279 -11.571155 10 C s 163 -10.066440 6 C s
221 -9.965968 8 C s 250 9.909921 9 C s
47 -6.729251 2 C s 281 -5.069055 10 C py
136 -4.583305 5 C py 222 4.496079 8 C px
Vector 201 Occ=0.000000D+00 E= 1.656201D+00
MO Center= 1.1D-01, 7.4D-02, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.244975 8 C s 47 8.747265 2 C s
163 -6.832870 6 C s 168 -6.548457 6 C px
51 -6.157706 2 C s 134 5.156550 5 C s
165 4.923718 6 C py 136 4.847900 5 C py
135 4.018757 5 C px 43 -3.989441 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675507D+00
MO Center= -1.7D-01, -2.1D-01, 7.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.631518 2 C s 134 16.737055 5 C s
80 -16.315709 3 C s 279 -15.539281 10 C s
254 11.576398 9 C s 76 -11.135090 3 C s
47 9.596234 2 C s 163 -8.626967 6 C s
138 -8.191591 5 C s 284 -7.150479 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688311D+00
MO Center= 1.3D+00, 3.8D-01, -2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.121734 8 C s 196 -15.449116 7 C s
221 -11.299744 8 C s 138 7.926209 5 C s
283 -7.562341 10 C s 192 7.392893 7 C s
226 -7.104124 8 C px 134 -6.813178 5 C s
250 5.829458 9 C s 139 5.625073 5 C px
Vector 204 Occ=0.000000D+00 E= 1.695839D+00
MO Center= 2.0D+00, 5.3D-01, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.339147 8 C s 221 -17.707188 8 C s
192 16.308411 7 C s 196 -14.794253 7 C s
250 14.840487 9 C s 279 -12.457741 10 C s
138 11.214869 5 C s 283 -10.179467 10 C s
51 -9.485279 2 C s 163 -9.197369 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704517D+00
MO Center= 1.1D+00, 8.5D-01, 1.4D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.567165 9 C s 163 18.893928 6 C s
51 18.292319 2 C s 139 14.177600 5 C px
192 -12.553067 7 C s 196 11.638290 7 C s
225 10.638144 8 C s 140 -10.098140 5 C py
283 -9.810727 10 C s 167 -9.272235 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708577D+00
MO Center= 8.3D-01, -5.9D-01, 6.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.426845 7 C s 279 -16.719380 10 C s
51 -14.294269 2 C s 250 12.961464 9 C s
134 9.572300 5 C s 163 -8.416652 6 C s
254 -8.428180 9 C s 140 -7.799878 5 C py
168 -7.165241 6 C px 221 -6.005206 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746941D+00
MO Center= 2.2D-02, 1.0D+00, 9.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.189483 7 C s 134 -7.830373 5 C s
76 7.780426 3 C s 138 -6.843840 5 C s
47 -6.491383 2 C s 163 6.277917 6 C s
72 -4.282616 3 C s 80 -4.110245 3 C s
139 -4.124462 5 C px 225 -4.127701 8 C s
Vector 208 Occ=0.000000D+00 E= 1.780600D+00
MO Center= 6.8D-01, 5.2D-01, 8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.528587 3 C s 47 4.459669 2 C s
135 3.881395 5 C px 138 3.656047 5 C s
225 3.670640 8 C s 76 3.275798 3 C s
254 -2.805289 9 C s 285 -2.541485 10 C py
139 2.490596 5 C px 78 2.468532 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815062D+00
MO Center= -7.6D-01, 3.1D-01, 3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.980967 2 C s 51 -10.034803 2 C s
168 -7.275337 6 C px 135 5.893744 5 C px
77 5.754361 3 C px 80 5.168053 3 C s
134 -4.801080 5 C s 140 -4.692747 5 C py
225 4.662169 8 C s 255 4.566343 9 C px
Vector 210 Occ=0.000000D+00 E= 1.853124D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.127455 6 C px 227 -8.444095 8 C py
167 7.817431 6 C s 197 7.346091 7 C px
134 -6.324533 5 C s 255 -5.922319 9 C px
51 5.365493 2 C s 165 -5.265780 6 C py
140 5.210452 5 C py 136 -5.080126 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870585D+00
MO Center= 1.2D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.680646 5 C s 250 7.476378 9 C s
279 -7.272745 10 C s 163 -6.385434 6 C s
281 -5.063272 10 C py 76 -4.519002 3 C s
6 3.778855 1 Cl s 330 3.399551 14 H s
221 -3.089421 8 C s 168 2.730502 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894604D+00
MO Center= 1.9D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.403422 1 Cl s 227 5.825336 8 C py
283 4.545955 10 C s 197 -4.501085 7 C px
255 4.378820 9 C px 47 -3.824062 2 C s
284 3.613845 10 C px 168 -3.583758 6 C px
51 -3.245176 2 C s 167 -3.183340 6 C s
Vector 213 Occ=0.000000D+00 E= 1.919955D+00
MO Center= -7.3D-01, -1.2D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.079912 1 Cl s 225 -4.375364 8 C s
47 -3.768331 2 C s 22 -3.390491 1 Cl s
37 -3.244204 1 Cl dzz 139 -3.131955 5 C px
32 -3.103678 1 Cl dxx 35 -3.093764 1 Cl dyy
135 -2.817837 5 C px 76 -2.426227 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947886D+00
MO Center= 4.7D-01, 6.9D-01, 2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.460494 6 C s 227 -4.169005 8 C py
197 3.988914 7 C px 284 -3.372676 10 C px
255 -3.292741 9 C px 283 -3.294931 10 C s
340 3.222513 15 H s 51 -3.188758 2 C s
169 3.175080 6 C py 138 2.974000 5 C s
Vector 215 Occ=0.000000D+00 E= 1.969812D+00
MO Center= -5.9D-01, 3.0D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.297996 1 Cl s 279 7.212775 10 C s
250 -4.522239 9 C s 136 4.386189 5 C py
281 3.005114 10 C py 47 -2.846796 2 C s
135 -2.850184 5 C px 254 2.303972 9 C s
35 -2.252043 1 Cl dyy 22 -2.233220 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054679D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.955965 2 C s 6 -6.086052 1 Cl s
43 -4.600740 2 C s 90 3.870637 3 C dxx
105 -3.606201 4 O s 72 2.889030 3 C s
64 -2.807319 2 C dyy 148 -2.745347 5 C dxx
66 -2.650818 2 C dzz 22 2.620054 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.127723D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.195464 8 C s 135 4.271943 5 C px
223 -4.253954 8 C py 251 -3.965942 9 C px
280 -3.310971 10 C px 279 -3.242422 10 C s
294 3.244179 10 C dxy 136 3.178192 5 C py
252 -3.044526 9 C py 165 2.912217 6 C py
Vector 218 Occ=0.000000D+00 E= 2.152137D+00
MO Center= 2.0D+00, 3.5D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.827996 9 C s 279 -4.764916 10 C s
265 4.247338 9 C dxy 236 3.633297 8 C dxy
294 3.603840 10 C dxy 51 3.571137 2 C s
223 3.126314 8 C py 136 -2.403574 5 C py
254 2.407918 9 C s 196 -2.319908 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188658D+00
MO Center= 5.2D-01, 1.2D+00, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.781866 7 C s 134 -3.300072 5 C s
207 -2.888422 7 C dxy 51 2.771068 2 C s
135 2.731853 5 C px 151 -2.585054 5 C dyy
225 -2.593181 8 C s 164 -2.403833 6 C px
80 2.019969 3 C s 254 -2.005517 9 C s
Vector 220 Occ=0.000000D+00 E= 2.200750D+00
MO Center= 9.2D-01, 9.4D-01, -6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.339704 8 C dyy 265 -4.684108 9 C dxy
207 4.110892 7 C dxy 279 4.100817 10 C s
178 3.957697 6 C dxy 294 -3.739722 10 C dxy
136 3.418368 5 C py 206 -3.333614 7 C dxx
130 -3.153977 5 C s 47 -3.128808 2 C s
Vector 221 Occ=0.000000D+00 E= 2.240692D+00
MO Center= 3.4D-01, 7.2D-01, 6.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.680674 3 C s 275 -5.482897 10 C s
134 -5.054763 5 C s 151 4.823527 5 C dyy
177 -4.574292 6 C dxx 130 4.195418 5 C s
149 -4.091124 5 C dxy 296 -3.676731 10 C dyy
188 3.465114 7 C s 196 -3.470198 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295642D+00
MO Center= -1.6D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.696286 16 H s 149 4.298736 5 C dxy
91 3.998597 3 C dxy 246 4.003743 9 C s
296 -3.925058 10 C dyy 293 -3.861664 10 C dxx
76 3.546311 3 C s 148 3.537926 5 C dxx
275 -3.491075 10 C s 267 3.425461 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396890D+00
MO Center= 3.0D-01, 1.6D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.386218 10 C dxy 350 -6.398016 16 H s
178 -5.017420 6 C dxy 148 -4.921311 5 C dxx
254 -4.723796 9 C s 296 4.689665 10 C dyy
284 4.505757 10 C px 320 -4.105470 13 H s
151 4.034094 5 C dyy 225 -4.040461 8 C s
Vector 224 Occ=0.000000D+00 E= 2.423681D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.563655 9 C s 51 -2.286599 2 C s
196 2.133096 7 C s 320 1.821824 13 H s
235 1.742518 8 C dxx 330 -1.746909 14 H s
148 1.730476 5 C dxx 17 1.651836 1 Cl py
77 -1.640976 3 C px 178 1.614553 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455367D+00
MO Center= -2.1D+00, -1.5D+00, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.377557 7 C s 225 -2.349773 8 C s
47 2.220015 2 C s 140 -2.182514 5 C py
284 2.103371 10 C px 255 2.091503 9 C px
178 -1.877967 6 C dxy 283 1.866942 10 C s
294 1.760277 10 C dxy 22 1.715929 1 Cl s
Vector 226 Occ=0.000000D+00 E= 2.473110D+00
MO Center= 1.3D+00, 2.7D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.660086 15 H s 265 10.005704 9 C dxy
350 -8.440537 16 H s 294 8.084897 10 C dxy
267 -7.950620 9 C dyy 250 6.889879 9 C s
296 6.653841 10 C dyy 330 -6.601076 14 H s
235 6.397539 8 C dxx 246 -6.232506 9 C s
Vector 227 Occ=0.000000D+00 E= 2.516985D+00
MO Center= -2.2D+00, -1.5D+00, -4.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.518957 3 C s 51 5.467644 2 C s
134 3.954724 5 C s 225 -2.933198 8 C s
81 2.485255 3 C px 47 2.220884 2 C s
168 2.181117 6 C px 82 2.106402 3 C py
196 -1.802985 7 C s 139 1.639313 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552223D+00
MO Center= -2.3D+00, -1.6D+00, -9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.649420 3 C s 284 6.569569 10 C px
283 4.585745 10 C s 168 -4.436133 6 C px
225 -4.449386 8 C s 254 -4.374875 9 C s
255 4.130198 9 C px 279 4.065141 10 C s
196 3.921343 7 C s 227 3.747468 8 C py
Vector 229 Occ=0.000000D+00 E= 2.564026D+00
MO Center= -2.1D+00, -1.6D+00, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.989955 2 C s 50 -1.715784 2 C pz
151 1.490651 5 C dyy 265 1.454152 9 C dxy
294 1.343694 10 C dxy 225 1.258195 8 C s
16 -1.237703 1 Cl px 78 1.228338 3 C py
105 1.217964 4 O s 77 1.168554 3 C px
Vector 230 Occ=0.000000D+00 E= 2.636674D+00
MO Center= -1.6D+00, -5.4D-01, 1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.555306 2 C s 149 -3.669599 5 C dxy
196 -3.187580 7 C s 250 -3.202084 9 C s
91 -3.088877 3 C dxy 82 3.008317 3 C py
81 2.933788 3 C px 134 2.530365 5 C s
296 -2.498212 10 C dyy 168 2.421338 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647605D+00
MO Center= -2.1D+00, -1.3D+00, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.630276 3 C s 284 3.911892 10 C px
105 3.853092 4 O s 51 -3.754354 2 C s
254 -3.760815 9 C s 255 3.503497 9 C px
285 -3.092133 10 C py 227 2.658381 8 C py
283 2.649472 10 C s 78 -2.596461 3 C py
Vector 232 Occ=0.000000D+00 E= 2.674870D+00
MO Center= -1.4D+00, -3.2D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.172878 10 C s 196 4.197354 7 C s
149 -4.057826 5 C dxy 51 3.706190 2 C s
91 -3.615761 3 C dxy 138 -3.444007 5 C s
296 -3.421794 10 C dyy 250 -3.364303 9 C s
350 3.342619 16 H s 275 -3.299900 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732245D+00
MO Center= -1.6D+00, 8.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.594444 4 O s 78 -5.646004 3 C py
107 -4.476676 4 O py 47 -4.400321 2 C s
134 -4.359245 5 C s 51 -4.075611 2 C s
91 3.667941 3 C dxy 109 3.617533 4 O s
77 3.338054 3 C px 72 -3.136338 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801080D+00
MO Center= -1.1D+00, -8.4D-01, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.017994 1 Cl s 105 -3.220472 4 O s
51 -2.776838 2 C s 225 2.720321 8 C s
134 2.602701 5 C s 196 -2.076191 7 C s
279 -1.667121 10 C s 78 1.580258 3 C py
22 1.483368 1 Cl s 138 1.435756 5 C s
Vector 235 Occ=0.000000D+00 E= 2.818666D+00
MO Center= 8.8D-01, -6.8D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.128116 1 Cl s 51 -2.964924 2 C s
80 2.659577 3 C s 138 2.204491 5 C s
139 2.132623 5 C px 250 1.987318 9 C s
254 -1.982680 9 C s 47 -1.879673 2 C s
196 -1.778640 7 C s 279 -1.596344 10 C s
Vector 236 Occ=0.000000D+00 E= 2.915863D+00
MO Center= -2.0D-01, -5.0D-02, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.003853 3 C s 47 3.010074 2 C s
300 -2.876126 11 H s 196 -2.693338 7 C s
285 -2.556364 10 C py 76 -2.215741 3 C s
256 2.126397 9 C py 284 2.021627 10 C px
138 1.887006 5 C s 255 1.894120 9 C px
Vector 237 Occ=0.000000D+00 E= 2.965147D+00
MO Center= 2.2D+00, 2.6D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.166815 8 C pz 279 1.075085 10 C s
196 -0.896298 7 C s 216 -0.888030 8 C pz
352 -0.874411 16 H s 302 0.846430 11 H s
76 -0.838959 3 C s 135 -0.805001 5 C px
278 -0.755166 10 C pz 285 -0.703814 10 C py
Vector 238 Occ=0.000000D+00 E= 2.972612D+00
MO Center= 1.9D+00, 5.5D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.441701 2 C s 139 2.524344 5 C px
254 -2.206328 9 C s 82 2.044570 3 C py
81 1.672174 3 C px 283 -1.637847 10 C s
279 -1.552653 10 C s 83 -1.354499 3 C pz
227 -1.329298 8 C py 168 1.270910 6 C px
Vector 239 Occ=0.000000D+00 E= 2.986997D+00
MO Center= -1.5D-01, -4.0D-01, 4.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.375255 9 C s 310 3.905769 12 H s
51 3.760442 2 C s 80 -3.463351 3 C s
340 3.388579 15 H s 134 2.697000 5 C s
77 -2.551036 3 C px 284 -2.217181 10 C px
135 -2.148040 5 C px 48 2.095558 2 C px
Vector 240 Occ=0.000000D+00 E= 3.011140D+00
MO Center= 1.7D+00, 5.4D-02, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.868815 2 C s 254 -3.623951 9 C s
340 -3.104808 15 H s 330 -2.628423 14 H s
310 2.556547 12 H s 196 2.290789 7 C s
139 2.268656 5 C px 250 -1.962924 9 C s
252 -1.956794 9 C py 167 -1.678240 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034730D+00
MO Center= 7.0D-01, 2.4D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.075988 2 C s 310 -2.462130 12 H s
81 1.986203 3 C px 139 1.658061 5 C px
163 1.593516 6 C s 168 1.391507 6 C px
135 -1.370724 5 C px 43 1.360831 2 C s
254 -1.233538 9 C s 83 -1.213163 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060064D+00
MO Center= 9.6D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.243073 2 C s 300 -3.897551 11 H s
76 -3.325722 3 C s 78 2.601845 3 C py
163 2.330577 6 C s 135 -2.086122 5 C px
48 1.842693 2 C px 350 1.708401 16 H s
136 -1.483758 5 C py 77 -1.442260 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091970D+00
MO Center= -8.8D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.643393 2 C s 279 2.454622 10 C s
47 -2.292399 2 C s 196 -2.049399 7 C s
134 -1.917179 5 C s 76 1.780759 3 C s
250 -1.710295 9 C s 78 -1.617779 3 C py
310 1.509327 12 H s 254 1.157972 9 C s
Vector 244 Occ=0.000000D+00 E= 3.133920D+00
MO Center= 6.7D-01, 9.5D-01, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.807808 13 H s 350 -4.226936 16 H s
163 3.799358 6 C s 281 -3.367028 10 C py
159 -3.200913 6 C s 279 -3.121330 10 C s
196 3.088173 7 C s 250 3.012431 9 C s
165 -2.700104 6 C py 192 -2.516867 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149839D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.652716 5 C s 330 3.637782 14 H s
225 3.424141 8 C s 283 -3.269149 10 C s
51 3.122499 2 C s 76 -3.028013 3 C s
222 -3.020952 8 C px 163 -2.666097 6 C s
47 2.496949 2 C s 221 2.345086 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196903D+00
MO Center= 1.2D+00, 1.6D-02, -8.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.070339 2 C s 167 -3.862881 6 C s
135 3.748494 5 C px 47 3.577641 2 C s
221 3.503484 8 C s 139 3.431714 5 C px
254 -3.440959 9 C s 279 -3.218157 10 C s
196 3.122067 7 C s 105 -3.082631 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228498D+00
MO Center= 4.7D-01, 3.1D-01, 8.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.533835 3 C s 225 2.536915 8 C s
284 -2.448453 10 C px 167 1.879373 6 C s
283 -1.873074 10 C s 81 -1.799555 3 C px
149 1.647160 5 C dxy 227 -1.644667 8 C py
255 -1.544014 9 C px 80 -1.437699 3 C s
Vector 248 Occ=0.000000D+00 E= 3.247825D+00
MO Center= 1.2D+00, 2.5D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.951736 2 C s 47 1.830870 2 C s
300 -1.638126 11 H s 284 -1.525043 10 C px
221 1.510057 8 C s 196 -1.422929 7 C s
168 1.254402 6 C px 80 -1.209248 3 C s
197 1.062568 7 C px 255 -1.033534 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270574D+00
MO Center= 7.1D-01, 6.2D-01, 1.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.486420 6 C s 168 3.195702 6 C px
196 -3.100451 7 C s 254 2.888079 9 C s
105 -2.573951 4 O s 284 -2.569651 10 C px
140 2.304437 5 C py 350 -2.062905 16 H s
296 1.889593 10 C dyy 255 -1.859621 9 C px
Vector 250 Occ=0.000000D+00 E= 3.280011D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.216566 6 C px 196 -2.092725 7 C s
51 1.770112 2 C s 254 1.571161 9 C s
140 1.281610 5 C py 167 1.212539 6 C s
284 -1.141256 10 C px 197 1.110557 7 C px
300 -1.051707 11 H s 255 -1.007167 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303895D+00
MO Center= 1.9D-02, 7.0D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.334933 4 O s 167 -2.788843 6 C s
80 2.667863 3 C s 168 -2.478323 6 C px
254 -2.484648 9 C s 140 -2.414978 5 C py
279 2.388138 10 C s 221 2.128576 8 C s
227 2.066520 8 C py 109 -2.045173 4 O s
Vector 252 Occ=0.000000D+00 E= 3.336487D+00
MO Center= -2.3D-01, -2.9D-02, 5.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.974074 2 C s 225 2.537938 8 C s
51 2.493378 2 C s 310 2.429735 12 H s
48 2.244929 2 C px 105 -2.109864 4 O s
139 1.858763 5 C px 167 -1.841226 6 C s
300 -1.656257 11 H s 82 1.584743 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339257D+00
MO Center= 2.8D-02, 2.9D-01, 3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.918547 4 O s 80 5.643452 3 C s
134 -3.215914 5 C s 254 -2.969593 9 C s
284 2.971617 10 C px 250 2.562416 9 C s
225 -2.314050 8 C s 255 2.271621 9 C px
47 -2.166420 2 C s 136 2.123545 5 C py
Vector 254 Occ=0.000000D+00 E= 3.365195D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.278812 4 O s 51 4.570026 2 C s
134 3.944008 5 C s 279 -3.734011 10 C s
80 3.346854 3 C s 221 -3.048514 8 C s
163 -2.487530 6 C s 252 2.451482 9 C py
250 2.433045 9 C s 281 -2.340309 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383829D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.899351 5 C s 221 -6.596243 8 C s
279 -6.384245 10 C s 250 6.112896 9 C s
225 4.832912 8 C s 163 -4.656745 6 C s
281 -4.203980 10 C py 252 3.665068 9 C py
283 -3.360288 10 C s 135 3.139689 5 C px
Vector 256 Occ=0.000000D+00 E= 3.420218D+00
MO Center= 1.0D+00, 7.1D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.534992 9 C s 105 -3.310991 4 O s
320 2.321974 13 H s 164 2.224300 6 C px
47 2.143676 2 C s 78 2.116205 3 C py
280 -2.048121 10 C px 279 -1.977356 10 C s
300 -1.934334 11 H s 169 -1.777788 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437699D+00
MO Center= -1.4D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.545937 5 C s 300 -3.104714 11 H s
47 -3.025032 2 C s 43 2.494097 2 C s
225 2.165947 8 C s 51 -2.086171 2 C s
62 -1.917174 2 C dxy 105 -1.900347 4 O s
310 -1.757142 12 H s 283 -1.709712 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462841D+00
MO Center= 1.5D+00, 3.3D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.950529 9 C s 76 -2.259030 3 C s
80 -1.793969 3 C s 134 1.793566 5 C s
283 -1.498598 10 C s 285 1.447870 10 C py
139 -1.399822 5 C px 246 -1.274884 9 C s
256 -1.243836 9 C py 284 -1.189703 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467367D+00
MO Center= 1.8D+00, 1.4D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.552735 9 C s 196 2.187118 7 C s
139 -1.889949 5 C px 80 -1.811090 3 C s
135 -1.757760 5 C px 246 -1.749341 9 C s
138 -1.680628 5 C s 136 1.533387 5 C py
76 -1.392558 3 C s 330 -1.386285 14 H s
Vector 260 Occ=0.000000D+00 E= 3.483678D+00
MO Center= 1.0D+00, 2.0D-01, -3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.881467 5 C px 255 1.826166 9 C px
167 -1.628302 6 C s 139 1.543731 5 C px
226 -1.525583 8 C px 196 -1.387375 7 C s
264 1.368291 9 C dxx 80 1.316498 3 C s
281 -1.320763 10 C py 227 1.288865 8 C py
Vector 261 Occ=0.000000D+00 E= 3.490276D+00
MO Center= 1.1D+00, 4.6D-01, -7.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.517579 8 C s 51 2.207297 2 C s
134 -2.063404 5 C s 105 -1.851441 4 O s
225 -1.513965 8 C s 340 -1.477815 15 H s
47 1.417083 2 C s 78 1.229503 3 C py
22 -1.028797 1 Cl s 217 -0.988108 8 C s
Vector 262 Occ=0.000000D+00 E= 3.498757D+00
MO Center= -6.9D-01, -5.2D-01, 5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.250871 5 C s 250 3.488996 9 C s
51 -3.360108 2 C s 76 2.583328 3 C s
225 2.573649 8 C s 163 -2.486933 6 C s
135 2.473157 5 C px 105 -2.428654 4 O s
279 -2.372682 10 C s 221 -2.222887 8 C s
Vector 263 Occ=0.000000D+00 E= 3.509479D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.033535 9 C s 51 2.379457 2 C s
47 2.081997 2 C s 76 -2.033064 3 C s
251 -1.645094 9 C px 330 -1.597656 14 H s
80 -1.548585 3 C s 164 1.496411 6 C px
246 -1.453947 9 C s 222 1.394760 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541980D+00
MO Center= 6.1D-01, 4.4D-01, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.250353 9 C s 163 -2.485744 6 C s
76 2.366436 3 C s 80 -2.322407 3 C s
225 2.084420 8 C s 284 -1.961572 10 C px
105 -1.903351 4 O s 279 -1.852537 10 C s
280 -1.555478 10 C px 136 1.240805 5 C py
Vector 265 Occ=0.000000D+00 E= 3.559168D+00
MO Center= 1.2D+00, 4.1D-01, -7.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.612474 6 C s 250 -3.958601 9 C s
279 3.460315 10 C s 138 -2.803039 5 C s
281 2.512310 10 C py 225 -2.421067 8 C s
135 -2.178525 5 C px 192 -2.009212 7 C s
196 1.887314 7 C s 254 1.861811 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561258D+00
MO Center= 6.0D-01, 2.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.256277 5 C s 279 -2.238339 10 C s
80 2.226734 3 C s 76 -2.153627 3 C s
78 2.136786 3 C py 281 -2.024218 10 C py
136 -1.941038 5 C py 254 -1.665745 9 C s
285 -1.531135 10 C py 139 1.497614 5 C px
Vector 267 Occ=0.000000D+00 E= 3.586516D+00
MO Center= 9.6D-02, 2.4D-02, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.882439 5 C s 51 2.582104 2 C s
78 2.083656 3 C py 136 -1.755786 5 C py
275 -1.630688 10 C s 192 -1.471603 7 C s
350 1.369437 16 H s 76 -1.300172 3 C s
296 -1.302313 10 C dyy 62 1.260290 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599500D+00
MO Center= 1.0D+00, 1.2D-01, -3.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.904732 8 C s 134 3.822194 5 C s
279 3.629348 10 C s 221 -3.551243 8 C s
192 -2.738177 7 C s 256 2.680580 9 C py
252 2.267787 9 C py 149 -2.085160 5 C dxy
285 -2.032290 10 C py 76 -1.966496 3 C s
Vector 269 Occ=0.000000D+00 E= 3.619737D+00
MO Center= 9.1D-01, 2.1D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.210476 10 C s 134 -5.732779 5 C s
250 -4.835612 9 C s 275 -3.225529 10 C s
281 3.186995 10 C py 221 2.916753 8 C s
136 2.506231 5 C py 252 -2.432274 9 C py
340 -2.153584 15 H s 246 2.045937 9 C s
Vector 270 Occ=0.000000D+00 E= 3.648288D+00
MO Center= 1.1D+00, 4.5D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.028479 3 C s 221 5.964503 8 C s
192 -4.764705 7 C s 168 -4.014403 6 C px
254 -3.876799 9 C s 340 -3.534568 15 H s
135 3.454862 5 C px 252 -3.388302 9 C py
136 3.289841 5 C py 139 3.012921 5 C px
Vector 271 Occ=0.000000D+00 E= 3.658896D+00
MO Center= 1.8D-01, 6.2D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.582876 2 C s 79 -1.347413 3 C pz
94 1.315138 3 C dyz 167 -1.259044 6 C s
49 1.250857 2 C py 250 -1.203641 9 C s
81 1.174401 3 C px 310 -1.155607 12 H s
64 1.134673 2 C dyy 284 1.078797 10 C px
Vector 272 Occ=0.000000D+00 E= 3.663844D+00
MO Center= 4.9D-01, 1.4D-02, 1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.904883 10 C s 134 -4.504032 5 C s
250 -4.159247 9 C s 221 3.728359 8 C s
105 3.407613 4 O s 192 -3.168332 7 C s
136 3.122209 5 C py 254 -3.097809 9 C s
78 -2.564964 3 C py 139 2.501864 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671378D+00
MO Center= -3.3D-01, -2.7D-01, 4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -6.578376 9 C s 47 5.988833 2 C s
279 5.174177 10 C s 51 -4.228669 2 C s
221 4.190410 8 C s 192 -4.148368 7 C s
80 3.656373 3 C s 134 -3.574750 5 C s
254 -3.157749 9 C s 196 2.811407 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678194D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.217141 9 C s 134 -5.049095 5 C s
80 4.896996 3 C s 139 4.076630 5 C px
138 3.294558 5 C s 225 3.250399 8 C s
163 2.758698 6 C s 283 -2.599415 10 C s
192 -2.418085 7 C s 136 -2.106679 5 C py
Vector 275 Occ=0.000000D+00 E= 3.694615D+00
MO Center= 5.1D-01, 3.0D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.305535 3 C s 250 5.111751 9 C s
279 -4.236137 10 C s 135 4.126650 5 C px
221 -3.340755 8 C s 163 -3.091891 6 C s
51 -2.764742 2 C s 280 -2.772215 10 C px
251 -2.128577 9 C px 77 1.849375 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731745D+00
MO Center= 1.5D+00, 8.8D-04, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.707243 10 C s 47 -3.120187 2 C s
80 -3.083823 3 C s 138 -2.425146 5 C s
136 2.075914 5 C py 192 -2.066158 7 C s
78 -1.936048 3 C py 196 1.863630 7 C s
134 -1.747658 5 C s 135 -1.707230 5 C px
Vector 277 Occ=0.000000D+00 E= 3.735356D+00
MO Center= 1.1D+00, 1.3D-01, -3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.416582 10 C s 136 5.583185 5 C py
134 -4.168807 5 C s 78 -3.740045 3 C py
47 -3.203535 2 C s 105 3.084538 4 O s
149 -2.430184 5 C dxy 163 -2.247160 6 C s
281 1.809297 10 C py 164 1.792561 6 C px
Vector 278 Occ=0.000000D+00 E= 3.750736D+00
MO Center= 1.1D+00, 2.2D-01, -3.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.093330 10 C s 136 1.815160 5 C py
254 1.718220 9 C s 80 -1.655403 3 C s
310 -1.438502 12 H s 139 -1.427783 5 C px
134 1.240240 5 C s 192 -1.244124 7 C s
47 -1.151744 2 C s 44 -1.138952 2 C px
Vector 279 Occ=0.000000D+00 E= 3.769086D+00
MO Center= 3.7D-01, 1.3D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.923438 10 C s 250 -4.536362 9 C s
51 4.069100 2 C s 192 -3.985220 7 C s
136 3.482200 5 C py 138 -3.354289 5 C s
196 3.075796 7 C s 135 -3.027076 5 C px
281 2.720514 10 C py 80 -2.682885 3 C s
Vector 280 Occ=0.000000D+00 E= 3.774343D+00
MO Center= 1.3D+00, 7.5D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.885398 6 C s 192 -3.358082 7 C s
221 2.028280 8 C s 136 -1.976864 5 C py
134 -1.762256 5 C s 250 -1.466450 9 C s
94 -1.285703 3 C dyz 51 1.255431 2 C s
76 1.210807 3 C s 152 1.115743 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806670D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.431080 7 C s 254 -3.697259 9 C s
196 2.960931 7 C s 221 -2.367938 8 C s
77 -2.342692 3 C px 163 -2.284892 6 C s
340 -2.072442 15 H s 267 2.048954 9 C dyy
135 -1.904716 5 C px 227 -1.899961 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818456D+00
MO Center= 1.4D+00, 9.7D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.596935 7 C s 221 -4.327647 8 C s
279 -3.524363 10 C s 250 3.176607 9 C s
227 -3.030333 8 C py 255 -2.617976 9 C px
196 2.513447 7 C s 222 2.452646 8 C px
76 -2.434294 3 C s 136 -2.350594 5 C py
Vector 283 Occ=0.000000D+00 E= 3.826017D+00
MO Center= 1.3D+00, 6.5D-01, -9.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.314880 6 C s 192 -6.893321 7 C s
250 -5.724952 9 C s 134 -5.536449 5 C s
221 4.566010 8 C s 136 -4.220755 5 C py
279 3.499906 10 C s 135 -3.381775 5 C px
165 -3.358552 6 C py 280 2.784579 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848352D+00
MO Center= 1.4D+00, 4.7D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.953596 5 C s 192 6.672272 7 C s
221 -5.423016 8 C s 163 -5.209128 6 C s
227 3.698751 8 C py 279 -3.576770 10 C s
194 -3.073793 7 C py 223 -3.000950 8 C py
281 -3.001157 10 C py 168 -2.696146 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868741D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.084528 7 C s 163 -9.214021 6 C s
279 -9.192492 10 C s 221 -8.294675 8 C s
134 7.934130 5 C s 250 7.034831 9 C s
135 5.956600 5 C px 281 -4.268151 10 C py
194 -3.570141 7 C py 222 3.227379 8 C px
Vector 286 Occ=0.000000D+00 E= 3.874034D+00
MO Center= 3.1D-01, 4.8D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.040062 7 C s 279 -8.582350 10 C s
51 7.412104 2 C s 250 6.944378 9 C s
221 -5.687135 8 C s 225 -5.565221 8 C s
163 -5.345614 6 C s 134 4.571122 5 C s
135 4.128609 5 C px 164 -3.479507 6 C px
Vector 287 Occ=0.000000D+00 E= 3.916005D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.489910 8 C s 76 4.376330 3 C s
135 4.080831 5 C px 254 -3.785559 9 C s
192 3.717816 7 C s 250 3.499009 9 C s
163 -3.037898 6 C s 279 -2.952264 10 C s
275 2.935060 10 C s 77 2.776185 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928343D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.708848 8 C s 163 -3.596547 6 C s
135 3.465644 5 C px 192 3.110697 7 C s
196 2.996250 7 C s 51 2.940587 2 C s
254 -2.826305 9 C s 76 2.801687 3 C s
279 -2.793033 10 C s 250 2.639032 9 C s
Vector 289 Occ=0.000000D+00 E= 3.951054D+00
MO Center= 9.6D-01, 5.4D-01, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.212611 7 C s 163 -4.199347 6 C s
192 3.153120 7 C s 254 -3.120252 9 C s
76 2.774304 3 C s 47 -2.388850 2 C s
236 -2.128509 8 C dxy 225 -2.079155 8 C s
105 2.039733 4 O s 340 2.020703 15 H s
Vector 290 Occ=0.000000D+00 E= 4.001267D+00
MO Center= 6.5D-01, 3.5D-01, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.689000 10 C dyy 350 -4.253212 16 H s
135 -3.659285 5 C px 149 3.261974 5 C dxy
51 -3.089078 2 C s 225 -3.084329 8 C s
340 2.892908 15 H s 265 2.775720 9 C dxy
91 2.713197 3 C dxy 267 -2.497101 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019612D+00
MO Center= 9.1D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.077125 8 C s 168 -3.943361 6 C px
196 3.910909 7 C s 265 3.906413 9 C dxy
279 -3.793814 10 C s 135 3.640955 5 C px
294 3.646121 10 C dxy 350 -3.449662 16 H s
340 3.234013 15 H s 134 3.006762 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056239D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.416994 3 C px 105 2.235988 4 O s
254 -2.201525 9 C s 135 2.043020 5 C px
167 -2.012456 6 C s 139 1.978968 5 C px
80 1.917691 3 C s 255 1.523265 9 C px
284 1.506476 10 C px 81 1.435731 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102828D+00
MO Center= 2.0D+00, -4.4D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.931280 3 C s 192 2.774256 7 C s
294 -2.762385 10 C dxy 265 -2.086623 9 C dxy
254 -1.910455 9 C s 51 -1.895257 2 C s
284 1.890080 10 C px 138 1.855149 5 C s
151 -1.777303 5 C dyy 163 -1.722183 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117508D+00
MO Center= 1.1D+00, 2.9D-02, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.401806 9 C dxy 196 3.165801 7 C s
168 -2.617979 6 C px 294 2.550345 10 C dxy
254 -2.497570 9 C s 167 -2.367545 6 C s
284 2.150167 10 C px 178 -2.058294 6 C dxy
340 1.923147 15 H s 140 -1.898903 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124958D+00
MO Center= 1.3D+00, 3.3D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.466357 8 C py 283 3.985357 10 C s
168 -3.957965 6 C px 136 3.686556 5 C py
294 -3.564988 10 C dxy 149 3.331709 5 C dxy
197 -3.305544 7 C px 255 3.306280 9 C px
51 -3.157698 2 C s 284 3.097602 10 C px
Vector 296 Occ=0.000000D+00 E= 4.150073D+00
MO Center= 5.8D-01, -3.4D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.475854 9 C s 80 3.363938 3 C s
134 -2.949824 5 C s 76 2.848066 3 C s
51 -2.716470 2 C s 138 1.605452 5 C s
77 1.571342 3 C px 265 1.484336 9 C dxy
140 -1.451627 5 C py 284 1.399833 10 C px
Vector 297 Occ=0.000000D+00 E= 4.159107D+00
MO Center= 2.1D+00, -3.9D-01, -3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.686338 3 C s 80 1.658694 3 C s
254 -1.446104 9 C s 192 1.278302 7 C s
250 1.265481 9 C s 134 -1.085475 5 C s
51 -1.056508 2 C s 284 1.010162 10 C px
225 -1.001707 8 C s 163 -0.814343 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170957D+00
MO Center= 1.0D+00, 1.8D+00, 3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.798208 3 C s 254 -1.696649 9 C s
51 -1.357018 2 C s 168 -1.287296 6 C px
192 1.281739 7 C s 76 1.271068 3 C s
221 -1.237916 8 C s 139 1.132159 5 C px
225 1.061117 8 C s 134 -1.054651 5 C s
Vector 299 Occ=0.000000D+00 E= 4.190818D+00
MO Center= -5.1D-01, -1.1D-01, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.803006 5 C s 279 -5.769038 10 C s
51 4.549358 2 C s 76 -3.981335 3 C s
163 -2.618894 6 C s 281 -2.317070 10 C py
275 2.274050 10 C s 192 2.165518 7 C s
130 -2.092273 5 C s 80 -1.802927 3 C s
Vector 300 Occ=0.000000D+00 E= 4.222576D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.417149 5 C s 279 -3.365091 10 C s
76 -2.606841 3 C s 192 2.308251 7 C s
275 1.870066 10 C s 130 -1.745512 5 C s
221 -1.747410 8 C s 250 1.632759 9 C s
91 1.594794 3 C dxy 136 -1.460817 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235657D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.839191 2 C s 196 -3.814389 7 C s
221 -3.720735 8 C s 330 -3.547044 14 H s
235 3.465323 8 C dxx 217 3.154342 8 C s
149 -2.550432 5 C dxy 279 2.473794 10 C s
225 2.196329 8 C s 267 -2.061384 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245940D+00
MO Center= 7.1D-01, -1.2D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.985321 8 C s 192 4.677300 7 C s
250 4.369049 9 C s 225 3.716388 8 C s
340 3.684693 15 H s 246 -3.490741 9 C s
51 -3.115440 2 C s 267 -3.119623 9 C dyy
279 -2.611539 10 C s 163 -2.374904 6 C s
Vector 303 Occ=0.000000D+00 E= 4.249125D+00
MO Center= 1.0D+00, 4.9D-01, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.338869 6 C s 149 3.259290 5 C dxy
254 -2.970273 9 C s 178 2.632328 6 C dxy
80 2.518218 3 C s 136 -2.501298 5 C py
265 -2.476885 9 C dxy 320 2.476837 13 H s
134 -2.282961 5 C s 330 -2.291492 14 H s
Vector 304 Occ=0.000000D+00 E= 4.272393D+00
MO Center= 7.2D-01, 8.5D-02, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.477406 13 H s 163 3.091029 6 C s
180 -2.696767 6 C dyy 51 2.658082 2 C s
159 -2.669463 6 C s 76 -2.487442 3 C s
148 2.484840 5 C dxx 178 2.448173 6 C dxy
47 2.416801 2 C s 265 2.166922 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291571D+00
MO Center= 8.8D-01, 1.6D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.422939 10 C s 134 7.927604 5 C s
250 6.020611 9 C s 163 -3.669402 6 C s
51 -3.634693 2 C s 130 -3.344536 5 C s
139 -2.935510 5 C px 296 2.801744 10 C dyy
148 -2.765661 5 C dxx 221 -2.619418 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333194D+00
MO Center= -7.1D-02, -4.9D-01, 6.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.187099 10 C s 250 -3.715672 9 C s
47 2.592838 2 C s 51 2.576763 2 C s
221 2.523998 8 C s 254 2.507419 9 C s
225 -2.184992 8 C s 275 -2.191119 10 C s
296 -2.179636 10 C dyy 350 2.055912 16 H s
Vector 307 Occ=0.000000D+00 E= 4.351626D+00
MO Center= 1.5D+00, 4.2D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.256530 9 C s 279 -6.099129 10 C s
192 3.621979 7 C s 196 -3.376055 7 C s
148 3.275929 5 C dxx 221 -3.054582 8 C s
164 -2.786741 6 C px 320 2.653134 13 H s
251 -2.504874 9 C px 168 2.453217 6 C px
Vector 308 Occ=0.000000D+00 E= 4.368606D+00
MO Center= 9.8D-01, 1.8D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.438339 8 C s 250 5.990231 9 C s
279 -5.042237 10 C s 196 -4.851864 7 C s
192 4.672135 7 C s 350 -4.679348 16 H s
275 4.180029 10 C s 296 3.848454 10 C dyy
159 3.681292 6 C s 246 -3.677826 9 C s
Vector 309 Occ=0.000000D+00 E= 4.424001D+00
MO Center= 3.0D+00, 4.1D-01, -6.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.505550 8 C s 250 -4.821456 9 C s
223 -4.513008 8 C py 252 -4.209542 9 C py
283 3.115418 10 C s 225 -3.089372 8 C s
265 2.982006 9 C dxy 227 2.966661 8 C py
281 2.938966 10 C py 255 2.886321 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487844D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.700835 9 C s 196 3.565052 7 C s
246 -3.375264 9 C s 238 2.837622 8 C dyy
275 2.838934 10 C s 264 -2.717636 9 C dxx
134 -2.666576 5 C s 254 -2.606598 9 C s
280 -2.460998 10 C px 217 2.344101 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520884D+00
MO Center= 1.4D+00, 5.1D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.171110 5 C py 280 -6.033115 10 C px
223 -4.997825 8 C py 227 5.011175 8 C py
163 -4.688425 6 C s 164 4.358114 6 C px
168 -4.365525 6 C px 251 -4.330051 9 C px
165 4.246693 6 C py 197 -3.909990 7 C px
Vector 312 Occ=0.000000D+00 E= 4.548155D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.495082 10 C dxy 350 -6.485036 16 H s
265 5.935711 9 C dxy 340 5.772502 15 H s
196 -5.022640 7 C s 279 4.913189 10 C s
254 4.504257 9 C s 296 4.424315 10 C dyy
192 4.264646 7 C s 250 -3.614691 9 C s
Vector 313 Occ=0.000000D+00 E= 4.628181D+00
MO Center= 1.1D+00, 3.9D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.065317 5 C s 151 -5.562073 5 C dyy
340 5.237559 15 H s 246 -4.527417 9 C s
163 -4.264393 6 C s 267 -4.202692 9 C dyy
130 -4.147055 5 C s 275 4.082889 10 C s
178 3.968856 6 C dxy 293 3.910752 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709022D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.693717 1 Cl s 51 -6.562949 2 C s
5 6.143252 1 Cl s 32 -4.389624 1 Cl dxx
35 -4.352120 1 Cl dyy 37 -4.339052 1 Cl dzz
4 -3.589295 1 Cl s 26 -3.050443 1 Cl dxx
29 -3.057845 1 Cl dyy 31 -3.054666 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.717517D+00
MO Center= 3.8D-01, 3.7D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.506063 3 C s 51 4.795857 2 C s
80 -4.630386 3 C s 178 4.035705 6 C dxy
330 -3.961735 14 H s 320 3.936281 13 H s
254 3.856658 9 C s 163 -3.771278 6 C s
148 3.728966 5 C dxx 225 -3.459027 8 C s
Vector 316 Occ=0.000000D+00 E= 4.842819D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.340548 5 C px 250 3.214659 9 C s
80 2.842125 3 C s 320 2.748772 13 H s
138 2.658212 5 C s 178 2.648416 6 C dxy
163 -2.297656 6 C s 254 -2.144600 9 C s
196 -1.976685 7 C s 225 1.803869 8 C s
Vector 317 Occ=0.000000D+00 E= 4.865498D+00
MO Center= -2.6D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.913361 2 C s 279 2.878197 10 C s
294 2.469614 10 C dxy 350 -2.362747 16 H s
167 -2.322559 6 C s 192 -2.199796 7 C s
330 2.176658 14 H s 163 2.027008 6 C s
22 -1.926113 1 Cl s 81 1.795186 3 C px
Vector 318 Occ=0.000000D+00 E= 4.990818D+00
MO Center= 1.5D+00, 6.9D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.692851 2 C s 134 -3.197637 5 C s
178 -2.616831 6 C dxy 139 2.590817 5 C px
151 2.453236 5 C dyy 254 -2.160539 9 C s
167 -2.048617 6 C s 225 2.048518 8 C s
279 1.981881 10 C s 221 1.860901 8 C s
Vector 319 Occ=0.000000D+00 E= 5.112118D+00
MO Center= 8.3D-01, 3.5D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.910722 5 C s 80 3.818162 3 C s
139 3.585604 5 C px 225 3.379689 8 C s
196 -3.307572 7 C s 254 -2.378010 9 C s
51 -2.145591 2 C s 131 -1.912791 5 C px
285 -1.579180 10 C py 169 1.430222 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210260D+00
MO Center= -1.5D+00, 2.2D-01, 9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.347382 3 C pz 139 1.351069 5 C px
51 1.248204 2 C s 80 1.175757 3 C s
91 1.179368 3 C dxy 53 1.107593 2 C py
81 1.074205 3 C px 104 1.039725 4 O pz
196 -0.940639 7 C s 57 0.924805 2 C dxz
Vector 321 Occ=0.000000D+00 E= 5.227258D+00
MO Center= 6.7D-01, 1.5D+00, 4.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.662258 8 C s 168 2.542639 6 C px
254 2.283227 9 C s 140 1.918113 5 C py
226 1.814152 8 C px 167 1.735437 6 C s
189 -1.357238 7 C px 80 -1.342365 3 C s
322 1.295283 13 H s 196 -1.197592 7 C s
Vector 322 Occ=0.000000D+00 E= 5.244069D+00
MO Center= 2.2D+00, 2.7D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.895235 5 C dxy 267 1.788857 9 C dyy
350 1.562134 16 H s 161 1.444778 6 C py
217 -1.448104 8 C s 132 1.401690 5 C py
218 1.379816 8 C px 246 1.351700 9 C s
277 1.348621 10 C py 294 -1.276465 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262987D+00
MO Center= -6.8D-01, 7.4D-01, 5.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.064059 2 C s 225 1.839048 8 C s
283 -1.629522 10 C s 149 -1.372030 5 C dxy
280 1.297553 10 C px 80 -1.282001 3 C s
250 -1.232087 9 C s 91 -1.216335 3 C dxy
136 -1.192678 5 C py 284 -1.129578 10 C px
Vector 324 Occ=0.000000D+00 E= 5.322166D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.281971 9 C dxy 294 3.253003 10 C dxy
296 2.846507 10 C dyy 340 2.659958 15 H s
350 -2.672686 16 H s 267 -2.528839 9 C dyy
246 -2.407762 9 C s 275 2.351703 10 C s
76 -2.109742 3 C s 196 -2.036733 7 C s
Vector 325 Occ=0.000000D+00 E= 5.376072D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.800775 5 C dxy 276 -2.421742 10 C px
51 -2.365156 2 C s 227 2.358209 8 C py
219 -2.187697 8 C py 247 -2.182185 9 C px
132 2.113545 5 C py 283 2.093840 10 C s
236 1.973957 8 C dxy 255 1.829266 9 C px
Vector 326 Occ=0.000000D+00 E= 5.553210D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.653177 5 C dxy 47 -3.191269 2 C s
135 -3.064259 5 C px 77 -2.936657 3 C px
167 -2.590742 6 C s 196 2.145206 7 C s
51 2.126684 2 C s 138 -2.008005 5 C s
296 1.972218 10 C dyy 91 1.917963 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381127D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.536570 3 C dxy 73 2.075405 3 C px
74 -1.970882 3 C py 103 -1.877129 4 O py
151 1.885115 5 C dyy 163 1.831018 6 C s
294 1.701305 10 C dxy 72 -1.513223 3 C s
93 -1.499484 3 C dyy 102 1.467045 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958259D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.533939 2 C s 196 1.378573 7 C s
225 -1.318529 8 C s 284 1.293408 10 C px
115 1.264043 4 O dxz 167 -1.069198 6 C s
117 0.861265 4 O dyz 138 -0.798008 5 C s
283 0.785765 10 C s 255 0.738227 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023616D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.834471 2 C s 139 1.314944 5 C px
91 -1.300088 3 C dxy 196 -1.248762 7 C s
138 1.127394 5 C s 283 -1.080507 10 C s
47 -1.074481 2 C s 80 1.044455 3 C s
225 1.028445 8 C s 254 -1.030425 9 C s
Vector 330 Occ=0.000000D+00 E= 7.193689D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.418528 4 O dyz 115 -1.160874 4 O dxz
123 -1.047225 4 O dyz 134 -0.859813 5 C s
121 0.853122 4 O dxz 136 0.809314 5 C py
94 -0.661577 3 C dyz 279 0.574266 10 C s
92 0.549034 3 C dxz 135 0.549337 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409175D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.592544 5 C dxy 80 1.367341 3 C s
91 1.329084 3 C dxy 279 -1.261682 10 C s
93 1.231480 3 C dyy 138 1.220864 5 C s
105 -1.129327 4 O s 47 1.120536 2 C s
106 -1.113355 4 O px 78 1.086094 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463871D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.320164 4 O s 134 -3.041307 5 C s
47 -2.923900 2 C s 78 -2.890634 3 C py
279 2.852644 10 C s 90 -2.499938 3 C dxx
51 -2.457198 2 C s 107 -2.412531 4 O py
93 -2.163924 3 C dyy 76 1.905294 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747179D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.569903 9 C s 275 3.252477 10 C s
217 2.999793 8 C s 130 2.774321 5 C s
159 2.504688 6 C s 188 2.455329 7 C s
279 2.349313 10 C s 250 2.281319 9 C s
80 -2.203584 3 C s 134 2.204566 5 C s
Vector 334 Occ=0.000000D+00 E= 8.870323D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.422327 7 C s 275 -3.524732 10 C s
159 3.300277 6 C s 163 2.977566 6 C s
250 -2.764351 9 C s 246 -2.517223 9 C s
192 2.209847 7 C s 279 -1.939120 10 C s
200 -1.789438 7 C dxx 205 -1.793883 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873444D+00
MO Center= 8.0D-01, 3.6D-01, 2.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.164476 5 C s 47 3.891526 2 C s
134 -3.251829 5 C s 217 3.028185 8 C s
221 2.785152 8 C s 76 -2.680599 3 C s
43 2.313023 2 C s 246 2.208021 9 C s
72 -2.029703 3 C s 159 -1.990074 6 C s
Vector 336 Occ=0.000000D+00 E= 8.900620D+00
MO Center= -1.0D+00, -5.2D-01, 8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.525658 2 C s 43 5.268088 2 C s
55 -2.920415 2 C dxx 58 -2.904859 2 C dyy
60 -2.915312 2 C dzz 61 -2.724925 2 C dxx
66 -2.734731 2 C dzz 64 -2.688340 2 C dyy
254 2.027600 9 C s 196 -1.955011 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986243D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.942316 3 C s 72 5.495132 3 C s
87 -2.805542 3 C dyy 89 -2.785075 3 C dzz
84 -2.767414 3 C dxx 93 -2.612510 3 C dyy
90 -2.374084 3 C dxx 95 -2.356323 3 C dzz
51 -2.187806 2 C s 275 -1.832112 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098531D+00
MO Center= 1.5D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.814130 7 C s 279 -6.524416 10 C s
192 -4.521694 7 C s 225 -4.387568 8 C s
134 4.157116 5 C s 188 -3.353480 7 C s
76 -3.275575 3 C s 250 3.266550 9 C s
254 -3.060740 9 C s 275 -2.993813 10 C s
Vector 339 Occ=0.000000D+00 E= 9.118038D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.856071 8 C s 250 5.446916 9 C s
221 -5.099086 8 C s 163 4.903096 6 C s
254 -4.811430 9 C s 134 -4.472804 5 C s
283 -3.646529 10 C s 167 -3.321825 6 C s
139 3.012944 5 C px 159 2.940149 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221760D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.024392 7 C s 163 6.513802 6 C s
221 6.078562 8 C s 134 -5.772369 5 C s
250 -5.691923 9 C s 279 5.461838 10 C s
196 3.734067 7 C s 225 -3.715798 8 C s
188 -2.907618 7 C s 51 2.613006 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446216D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.453986 1 Cl s 5 4.840796 1 Cl s
3 -3.142778 1 Cl s 26 -2.642085 1 Cl dxx
29 -2.642292 1 Cl dyy 31 -2.641411 1 Cl dzz
51 -2.578108 2 C s 32 -2.124882 1 Cl dxx
35 -2.122569 1 Cl dyy 37 -2.123522 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793873D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580947 4 O s 105 7.315279 4 O s
113 -3.320464 4 O dxx 116 -3.321511 4 O dyy
118 -3.316851 4 O dzz 124 -2.830335 4 O dzz
119 -2.791227 4 O dxx 122 -2.772030 4 O dyy
80 2.652096 3 C s 51 2.250427 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609790D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.704888 1 Cl py 8 2.682691 1 Cl py
12 -2.000293 1 Cl pz 9 -1.984014 1 Cl pz
14 -1.926037 1 Cl py 196 1.649304 7 C s
284 1.489870 10 C px 80 1.443375 3 C s
15 1.426422 1 Cl pz 254 -1.293312 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620729D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.807157 1 Cl px 7 2.786768 1 Cl px
13 -2.013833 1 Cl px 12 -1.939771 1 Cl pz
9 -1.926014 1 Cl pz 15 1.395867 1 Cl pz
284 -1.225551 10 C px 283 -1.180577 10 C s
255 -1.160844 9 C px 16 1.120081 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727505D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.978367 2 C s 8 -2.134819 1 Cl py
9 -2.121638 1 Cl pz 11 -2.129189 1 Cl py
12 -2.115764 1 Cl pz 7 -1.927280 1 Cl px
10 -1.922535 1 Cl px 14 1.665130 1 Cl py
15 1.658192 1 Cl pz 13 1.498743 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458723D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.392087 7 C s 254 3.136122 9 C s
279 3.048706 10 C s 196 -2.945276 7 C s
47 2.869855 2 C s 192 2.858983 7 C s
80 -2.809172 3 C s 246 2.801053 9 C s
184 -2.309604 7 C s 159 2.255068 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526233D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.843800 2 C s 43 4.692378 2 C s
39 -4.186615 2 C s 61 -3.014170 2 C dxx
64 -2.990283 2 C dyy 66 -2.984928 2 C dzz
225 2.739945 8 C s 196 -2.725531 7 C s
60 -2.579633 2 C dzz 55 -2.558005 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569606D+01
MO Center= 1.5D+00, 7.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.077762 3 C s 221 -5.026106 8 C s
225 3.807256 8 C s 217 -3.385941 8 C s
163 3.327499 6 C s 47 -2.800214 2 C s
159 2.595212 6 C s 213 2.579486 8 C s
192 2.516510 7 C s 246 -2.305237 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584309D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.442627 9 C s 196 6.210254 7 C s
254 -4.753954 9 C s 192 -4.718793 7 C s
188 -3.970254 7 C s 140 -3.693624 5 C py
168 -3.267634 6 C px 279 -3.282146 10 C s
76 2.788829 3 C s 184 2.778803 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593373D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.576628 7 C s 225 -6.165419 8 C s
279 -5.841668 10 C s 221 4.356688 8 C s
76 -4.160614 3 C s 163 3.534243 6 C s
275 -3.459543 10 C s 138 -3.388343 5 C s
159 3.203042 6 C s 283 3.131960 10 C s
Vector 351 Occ=0.000000D+00 E= 3.613741D+01
MO Center= 6.9D-01, 7.3D-01, -6.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.107214 8 C s 221 -4.957400 8 C s
163 4.480312 6 C s 76 -4.289523 3 C s
250 4.209289 9 C s 254 -4.007742 9 C s
283 -3.920458 10 C s 72 -3.646191 3 C s
134 -3.390438 5 C s 80 3.250349 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625419D+01
MO Center= 6.6D-01, 2.3D-01, -8.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.664326 5 C s 225 -4.333064 8 C s
76 -4.237105 3 C s 130 4.016263 5 C s
275 3.526439 10 C s 126 -3.151052 5 C s
151 -2.791003 5 C dyy 250 -2.199559 9 C s
271 -2.164323 10 C s 93 2.010403 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.652138D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.244007 6 C s 192 -5.549188 7 C s
134 -5.507721 5 C s 279 5.185505 10 C s
221 5.108435 8 C s 250 -5.056403 9 C s
76 4.027936 3 C s 196 3.472126 7 C s
225 -3.380593 8 C s 275 3.190073 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750822D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.394529 4 O s 101 5.180732 4 O s
97 -4.359144 4 O s 80 3.025738 3 C s
96 2.717223 4 O s 124 -2.585411 4 O dzz
119 -2.563296 4 O dxx 122 -2.553848 4 O dyy
51 2.507002 2 C s 113 -2.369334 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212351D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979140 1 Cl s 3 -1.766734 1 Cl s
1 -1.555302 1 Cl s 6 1.226202 1 Cl s
5 1.081585 1 Cl s 4 0.775861 1 Cl s
26 -0.624782 1 Cl dxx 29 -0.624805 1 Cl dyy
31 -0.624601 1 Cl dzz 51 -0.602229 2 C s
center of mass
--------------
x = -0.11374560 y = 0.00595072 z = -0.02819591
moments of inertia (a.u.)
------------------
1109.141039870517 -699.802932178070 319.925287445835
-699.802932178070 2336.780304540534 4.440212268946
319.925287445835 4.440212268946 3171.226177064046
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.838157 -0.054765 -0.054765 -1.728627
1 0 1 0 -2.870486 -1.704830 -1.704830 0.539173
1 0 0 1 0.987966 0.670396 0.670396 -0.352826
2 2 0 0 -77.060841 -613.258572 -613.258572 1149.456304
2 1 1 0 -12.688363 -178.046033 -178.046033 343.403703
2 1 0 1 2.027015 91.661197 91.661197 -181.295378
2 0 2 0 -69.972841 -287.942458 -287.942458 505.912075
2 0 1 1 1.650728 4.067507 4.067507 -6.484286
2 0 0 2 -52.521700 -66.888210 -66.888210 81.254720
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.532236 -3.390822 -0.348128 -0.000135 -0.000197 -0.000220
2 C -2.990092 -1.385362 2.027785 0.000175 0.000515 -0.000034
3 C -1.871479 1.016217 0.834921 0.000435 -0.000613 0.000331
4 O -3.273800 2.858905 0.727787 -0.000189 0.000194 -0.000024
5 C 0.789982 1.013993 0.080876 0.000191 0.000280 -0.000375
6 C 2.096374 3.337897 -0.163305 0.000078 -0.000298 -0.000074
7 C 4.633579 3.575644 -0.909588 0.000043 -0.000023 0.000079
8 C 5.827162 1.230713 -1.310404 -0.000318 -0.000288 0.000010
9 C 4.676743 -1.124794 -0.905397 0.000224 0.000715 0.000195
10 C 2.148004 -1.252886 -0.246614 -0.000129 -0.000164 0.000107
11 H -1.604333 -2.580984 2.942947 -0.000087 0.000070 -0.000075
12 H -4.480069 -0.841821 3.324901 -0.000140 -0.000071 0.000243
13 H 1.011627 5.008932 0.332910 0.000101 -0.000144 -0.000128
14 H 7.763194 1.193657 -2.018769 -0.000164 0.000063 0.000136
15 H 5.729641 -2.864437 -1.201490 -0.000162 0.000015 -0.000161
16 H 1.228084 -3.071974 -0.087092 0.000075 -0.000055 -0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 77.06 |
----------------------------------------
| WALL | 0.03 | 77.16 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -844.00564501 -2.0D-05 0.00045 0.00013 0.00765 0.02457 3620.4
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 1.83656 0.00032
2 Stretch 2 3 1.53751 -0.00023
3 Stretch 2 11 1.08286 -0.00013
4 Stretch 2 12 1.08423 0.00024
5 Stretch 3 4 1.22667 0.00027
6 Stretch 3 5 1.46382 0.00000
7 Stretch 5 6 1.41666 -0.00028
8 Stretch 5 10 1.40906 -0.00020
9 Stretch 6 7 1.40515 -0.00027
10 Stretch 6 13 1.08646 -0.00020
11 Stretch 7 8 1.40845 -0.00030
12 Stretch 8 9 1.40366 -0.00045
13 Stretch 8 14 1.09110 -0.00020
14 Stretch 9 10 1.38448 -0.00013
15 Stretch 9 15 1.08741 -0.00007
16 Stretch 10 16 1.08201 0.00002
17 Bend 1 2 3 111.57016 -0.00001
18 Bend 1 2 11 105.63159 -0.00001
19 Bend 1 2 12 105.28120 -0.00002
20 Bend 2 3 4 116.30346 -0.00011
21 Bend 2 3 5 118.79455 0.00020
22 Bend 3 2 11 113.94380 -0.00003
23 Bend 3 2 12 108.70016 0.00011
24 Bend 3 5 6 119.58240 -0.00005
25 Bend 3 5 10 121.66180 0.00008
26 Bend 4 3 5 124.75592 -0.00009
27 Bend 5 6 7 124.72482 0.00011
28 Bend 5 6 13 115.25549 -0.00004
29 Bend 5 10 9 118.83124 -0.00018
30 Bend 5 10 16 121.22138 0.00014
31 Bend 6 5 10 118.61483 -0.00004
32 Bend 6 7 8 113.07512 -0.00009
33 Bend 7 6 13 119.99268 -0.00007
34 Bend 7 8 9 124.39441 0.00009
35 Bend 7 8 14 119.25169 -0.00008
36 Bend 8 9 10 120.07403 0.00012
37 Bend 8 9 15 120.50140 -0.00001
38 Bend 9 8 14 116.34214 -0.00001
39 Bend 9 10 16 119.87134 0.00004
40 Bend 10 9 15 119.34540 -0.00011
41 Bend 11 2 12 111.36685 -0.00005
42 Torsion 1 2 3 4 89.72389 0.00001
43 Torsion 1 2 3 5 -94.45900 0.00002
44 Torsion 2 3 5 6 -157.68775 -0.00001
45 Torsion 2 3 5 10 17.93575 -0.00005
46 Torsion 3 5 6 7 -178.97994 -0.00005
47 Torsion 3 5 6 13 2.91899 -0.00005
48 Torsion 3 5 10 9 -178.53433 0.00004
49 Torsion 3 5 10 16 4.64133 0.00005
50 Torsion 4 3 2 11 -150.76649 -0.00003
51 Torsion 4 3 2 12 -25.93487 -0.00004
52 Torsion 4 3 5 6 17.74740 0.00000
53 Torsion 4 3 5 10 -166.62910 -0.00003
54 Torsion 5 3 2 11 25.05063 -0.00002
55 Torsion 5 3 2 12 149.88224 -0.00002
56 Torsion 5 6 7 8 -2.38486 0.00002
57 Torsion 5 10 9 8 -1.91924 0.00001
58 Torsion 5 10 9 15 -178.70027 0.00005
59 Torsion 6 5 10 9 -2.86980 0.00000
60 Torsion 6 5 10 16 -179.69414 0.00001
61 Torsion 6 7 8 9 -2.81524 -0.00001
62 Torsion 6 7 8 14 175.89016 0.00000
63 Torsion 7 6 5 10 5.26321 -0.00002
64 Torsion 7 8 9 10 5.05670 -0.00000
65 Torsion 7 8 9 15 -178.19991 -0.00004
66 Torsion 8 7 6 13 175.63214 0.00002
67 Torsion 8 9 10 16 174.94900 0.00001
68 Torsion 10 5 6 13 -172.83786 -0.00001
69 Torsion 10 9 8 14 -173.68292 -0.00002
70 Torsion 14 8 9 15 3.06048 -0.00005
71 Torsion 15 9 10 16 -1.83204 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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12728E-06
Largest S eigenvalue : 4.69268E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.79D-06 4.69D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 3624.2
Time prior to 1st pass: 3624.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056426298 -1.37D+03 7.57D-05 3.56D-05 3650.8
d= 0,ls=0.0,diis 2 -844.0056489973 -6.37D-06 3.76D-05 1.27D-06 3676.7
d= 0,ls=0.0,diis 3 -844.0056487076 2.90D-07 2.27D-05 3.93D-06 3702.7
d= 0,ls=0.0,diis 4 -844.0056492423 -5.35D-07 7.63D-06 1.90D-07 3728.5
Total DFT energy = -844.005649242257
One electron energy = -2220.169412320450
Coulomb energy = 928.061567931007
Exchange-Corr. energy = -82.675264118530
Nuclear repulsion energy = 530.777459265717
Numeric. integr. density = 79.999958350693
Total iterative time = 104.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014413D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898647D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041049 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013686D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452959 3 C s
76 0.065767 3 C s 72 0.031305 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012583D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453218 2 C s
47 0.072313 2 C s 43 0.027476 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003776D+01
MO Center= 6.6D-01, 1.3D-01, -1.5D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.459627 5 C s 126 0.368069 5 C s
270 0.328601 10 C s 271 0.263218 10 C s
134 0.044113 5 C s 130 0.029294 5 C s
275 0.025162 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003721D+01
MO Center= 8.9D-01, -2.6D-01, -7.1D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.459269 10 C s 271 0.367909 10 C s
125 -0.328883 5 C s 126 -0.263420 5 C s
279 0.041814 10 C s 196 -0.039107 7 C s
134 -0.033599 5 C s 225 0.032442 8 C s
275 0.029304 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002977D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564575 9 C s 242 0.452397 9 C s
250 0.059357 9 C s 225 0.036161 8 C s
246 0.033879 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001706D+01
MO Center= 3.1D+00, 6.5D-01, -6.9D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565052 8 C s 213 0.452824 8 C s
221 0.066033 8 C s 225 -0.056138 8 C s
217 0.031730 8 C s 196 0.025340 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001354D+01
MO Center= 1.1D+00, 1.8D+00, -8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452839 6 C s
163 0.056792 6 C s 159 0.034479 6 C s
167 -0.027021 6 C s 254 -0.026035 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963090D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453256 7 C s
196 -0.058938 7 C s 192 0.045173 7 C s
188 0.037680 7 C s 254 0.033519 9 C s
225 0.028226 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355159D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500765 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119502D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.832117 1 Cl pz 8 0.721492 1 Cl py
7 0.555439 1 Cl px 12 0.225012 1 Cl pz
11 0.195100 1 Cl py 10 0.150199 1 Cl px
15 0.035756 1 Cl pz 14 0.030988 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109996D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.904850 1 Cl pz 8 -0.741750 1 Cl py
7 -0.392106 1 Cl px 12 0.244598 1 Cl pz
11 -0.200511 1 Cl py 10 -0.105997 1 Cl px
15 0.038215 1 Cl pz 14 -0.031312 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109854D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.029664 1 Cl px 8 -0.671972 1 Cl py
10 0.278339 1 Cl px 11 -0.181646 1 Cl py
9 -0.104660 1 Cl pz 13 0.043461 1 Cl px
12 -0.028292 1 Cl pz 14 -0.028368 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.125638D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473318 4 O s 105 0.326456 4 O s
72 0.218040 3 C s 97 -0.162381 4 O s
96 -0.105396 4 O s 76 0.099351 3 C s
68 -0.097054 3 C s 103 -0.089635 4 O py
74 0.074514 3 C py 43 0.068380 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462743D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584924 1 Cl s 4 -0.327412 1 Cl s
43 0.250723 2 C s 6 0.222187 1 Cl s
3 -0.181678 1 Cl s 2 0.088960 1 Cl s
39 -0.088012 2 C s 101 -0.084830 4 O s
22 0.077948 1 Cl s 105 -0.070779 4 O s
Vector 17 Occ=2.000000D+00 E=-7.001025D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255521 10 C s 130 0.250850 5 C s
246 0.210639 9 C s 159 0.175468 6 C s
217 0.167020 8 C s 5 -0.113354 1 Cl s
188 0.112824 7 C s 134 0.098235 5 C s
126 -0.094507 5 C s 271 -0.094171 10 C s
Vector 18 Occ=2.000000D+00 E=-6.191362D-01
MO Center= 2.8D-01, -9.5D-02, 8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.258047 1 Cl s 246 0.205921 9 C s
43 -0.201349 2 C s 72 -0.201146 3 C s
217 0.198832 8 C s 130 -0.185617 5 C s
4 -0.144485 1 Cl s 101 0.137980 4 O s
6 0.122305 1 Cl s 105 0.118931 4 O s
Vector 19 Occ=2.000000D+00 E=-5.866750D-01
MO Center= 3.9D-01, 1.5D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256300 6 C s 43 -0.234593 2 C s
5 0.223569 1 Cl s 246 -0.205293 9 C s
130 0.169282 5 C s 4 -0.124383 1 Cl s
275 -0.110932 10 C s 6 0.107541 1 Cl s
163 0.103995 6 C s 188 0.104173 7 C s
Vector 20 Occ=2.000000D+00 E=-5.714779D-01
MO Center= 9.9D-01, 1.9D-01, -5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248549 10 C s 188 -0.227473 7 C s
43 -0.215321 2 C s 217 -0.210632 8 C s
5 0.172928 1 Cl s 159 -0.148129 6 C s
279 0.108329 10 C s 130 0.098290 5 C s
4 -0.096167 1 Cl s 271 -0.092159 10 C s
Vector 21 Occ=2.000000D+00 E=-4.819462D-01
MO Center= 6.6D-01, 3.4D-01, 5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243531 3 C s 217 0.211253 8 C s
159 -0.175557 6 C s 275 -0.149022 10 C s
43 -0.130959 2 C s 131 -0.125858 5 C px
101 -0.114975 4 O s 105 -0.108144 4 O s
73 0.096664 3 C px 130 0.095546 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401260D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234635 9 C s 188 -0.194496 7 C s
159 0.165529 6 C s 275 -0.162780 10 C s
132 0.138227 5 C py 219 -0.119861 8 C py
340 0.116450 15 H s 250 0.107493 9 C s
217 -0.102226 8 C s 128 0.097230 5 C py
Vector 23 Occ=2.000000D+00 E=-4.015607D-01
MO Center= -1.8D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218841 3 C s 130 -0.173069 5 C s
51 -0.169326 2 C s 188 0.149270 7 C s
105 -0.144479 4 O s 101 -0.140122 4 O s
45 0.136224 2 C py 76 0.119915 3 C s
217 -0.112544 8 C s 103 -0.102883 4 O py
Vector 24 Occ=2.000000D+00 E=-3.799683D-01
MO Center= -9.8D-02, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139850 10 C py 196 -0.136175 7 C s
45 0.134717 2 C py 300 -0.127569 11 H s
350 -0.126869 16 H s 51 -0.126233 2 C s
167 0.124006 6 C s 44 -0.120526 2 C px
254 0.106983 9 C s 131 0.104594 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390788D-01
MO Center= 7.8D-02, -3.2D-01, 3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180348 2 C px 310 -0.144703 12 H s
40 0.126993 2 C px 48 0.120806 2 C px
350 -0.114733 16 H s 309 -0.113380 12 H s
330 -0.113374 14 H s 16 0.110576 1 Cl px
218 -0.106060 8 C px 277 0.100710 10 C py
Vector 26 Occ=2.000000D+00 E=-3.303485D-01
MO Center= -7.4D-01, -4.9D-02, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183761 1 Cl py 46 -0.174382 2 C pz
51 -0.153426 2 C s 102 -0.146340 4 O px
196 -0.136068 7 C s 74 -0.131268 3 C py
50 -0.130491 2 C pz 8 -0.119420 1 Cl py
6 -0.118494 1 Cl s 105 0.116476 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233755D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212343 1 Cl pz 17 0.164288 1 Cl py
75 -0.140925 3 C pz 6 -0.139515 1 Cl s
9 -0.137252 1 Cl pz 45 -0.127274 2 C py
102 0.119270 4 O px 44 -0.112810 2 C px
16 0.109552 1 Cl px 8 -0.106993 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008451D-01
MO Center= -6.8D-02, 5.7D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192270 4 O py 105 0.180858 4 O s
73 0.168484 3 C px 188 0.142257 7 C s
99 0.136393 4 O py 107 0.130834 4 O py
101 0.122520 4 O s 69 0.117030 3 C px
131 -0.111909 5 C px 102 -0.099492 4 O px
Vector 29 Occ=2.000000D+00 E=-2.782501D-01
MO Center= 9.3D-01, 3.0D-01, -8.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175880 9 C px 276 -0.170146 10 C px
103 -0.141832 4 O py 225 -0.139308 8 C s
243 0.125070 9 C px 160 0.123118 6 C px
272 -0.119888 10 C px 132 -0.117220 5 C py
340 0.107013 15 H s 189 -0.103878 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729852D-01
MO Center= 1.6D+00, 5.4D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.202181 9 C py 161 0.190551 6 C py
219 -0.147765 8 C py 244 0.140681 9 C py
157 0.132596 6 C py 340 -0.124718 15 H s
252 0.118754 9 C py 132 -0.112638 5 C py
320 0.107068 13 H s 131 -0.105006 5 C px
Vector 31 Occ=2.000000D+00 E=-2.539885D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.260502 2 C s 104 -0.232262 4 O pz
18 -0.200957 1 Cl pz 108 -0.197599 4 O pz
75 -0.165718 3 C pz 100 -0.158646 4 O pz
9 0.127947 1 Cl pz 21 -0.116511 1 Cl pz
79 -0.112733 3 C pz 71 -0.111798 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.343954D-01
MO Center= 1.5D+00, 7.7D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.181126 10 C py 132 -0.144527 5 C py
350 -0.145042 16 H s 218 0.143201 8 C px
161 0.137519 6 C py 273 0.127199 10 C py
330 0.126021 14 H s 349 -0.124561 16 H s
281 0.120569 10 C py 351 -0.106872 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094836D-01
MO Center= 3.8D-01, -1.4D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.204618 1 Cl px 17 -0.163502 1 Cl py
278 -0.155882 10 C pz 19 0.140084 1 Cl px
249 -0.139093 9 C pz 7 -0.128090 1 Cl px
196 0.128207 7 C s 104 0.124599 4 O pz
225 -0.122445 8 C s 282 -0.118813 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065991D-01
MO Center= -2.1D+00, -1.3D+00, -5.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.371221 3 C s 18 0.365843 1 Cl pz
17 -0.332338 1 Cl py 51 -0.297262 2 C s
254 -0.293767 9 C s 21 0.253500 1 Cl pz
82 -0.235953 3 C py 284 0.231591 10 C px
9 -0.227836 1 Cl pz 20 -0.225253 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.985079D-01
MO Center= -1.4D+00, -1.1D+00, -4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.402880 1 Cl px 284 0.386851 10 C px
80 0.329975 3 C s 255 0.311985 9 C px
19 0.285638 1 Cl px 168 -0.269669 6 C px
254 -0.270097 9 C s 167 -0.265343 6 C s
225 -0.261842 8 C s 227 0.259881 8 C py
Vector 36 Occ=2.000000D+00 E=-1.795388D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177622 6 C px 189 -0.163530 7 C px
218 0.157242 8 C px 320 -0.131081 13 H s
225 -0.126937 8 C s 156 0.124152 6 C px
185 -0.120611 7 C px 330 0.118739 14 H s
219 -0.114774 8 C py 214 0.109097 8 C px
Vector 37 Occ=2.000000D+00 E=-1.321785D-01
MO Center= -1.4D+00, 9.3D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269471 4 O px 106 0.260446 4 O px
103 0.205781 4 O py 107 0.196207 4 O py
98 0.187074 4 O px 196 0.155497 7 C s
104 -0.151040 4 O pz 51 0.145051 2 C s
99 0.144493 4 O py 108 -0.143805 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.051079D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209964 5 C pz 249 -0.188251 9 C pz
137 0.179153 5 C pz 220 -0.174662 8 C pz
253 -0.171468 9 C pz 162 0.144863 6 C pz
224 -0.141271 8 C pz 104 -0.138769 4 O pz
129 0.137775 5 C pz 108 -0.131183 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.825225D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.209470 3 C s 278 0.205852 10 C pz
191 -0.200605 7 C pz 282 0.191988 10 C pz
162 -0.174291 6 C pz 284 0.174322 10 C px
254 -0.158425 9 C s 195 -0.156990 7 C pz
166 -0.152206 6 C pz 255 0.145427 9 C px
Vector 40 Occ=2.000000D+00 E=-8.058913D-03
MO Center= 2.5D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.626872 9 C s 192 0.275261 7 C s
80 -0.267290 3 C s 190 0.265937 7 C py
194 0.246083 7 C py 283 0.242114 10 C s
225 -0.234057 8 C s 188 0.230888 7 C s
196 -0.231148 7 C s 139 -0.215668 5 C px
Vector 41 Occ=0.000000D+00 E= 5.562096D-02
MO Center= -7.7D-01, 5.8D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.153126 7 C s 22 -0.953103 1 Cl s
139 -0.772078 5 C px 53 -0.501435 2 C py
225 -0.498412 8 C s 138 -0.428090 5 C s
352 0.413513 16 H s 285 0.397328 10 C py
54 -0.355398 2 C pz 82 -0.343174 3 C py
Vector 42 Occ=0.000000D+00 E= 8.576452D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.396631 2 C s 225 3.822393 8 C s
196 -2.603158 7 C s 312 -2.466756 12 H s
139 2.349884 5 C px 284 -2.194793 10 C px
302 -2.121672 11 H s 342 -2.053707 15 H s
254 1.954899 9 C s 256 -1.744002 9 C py
Vector 43 Occ=0.000000D+00 E= 9.789895D-02
MO Center= 1.8D+00, -2.0D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.910304 5 C px 342 -4.739233 15 H s
225 4.622142 8 C s 80 3.666224 3 C s
255 3.523790 9 C px 138 2.950295 5 C s
167 -2.899167 6 C s 256 -2.732113 9 C py
254 -2.703615 9 C s 312 2.611284 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067140D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.153171 7 C s 22 -3.388414 1 Cl s
51 3.345052 2 C s 352 3.014690 16 H s
284 2.882042 10 C px 254 -2.280757 9 C s
312 1.991887 12 H s 54 -1.811966 2 C pz
285 1.781796 10 C py 140 -1.676109 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158668D-01
MO Center= 1.1D+00, -9.1D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.224905 7 C s 312 -3.958955 12 H s
332 -3.926391 14 H s 352 3.484554 16 H s
302 3.297886 11 H s 285 3.004105 10 C py
226 2.970615 8 C px 52 -2.254602 2 C px
254 -2.154956 9 C s 284 1.717219 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296906D-01
MO Center= 2.5D+00, -7.8D-01, -5.4D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.110323 8 C s 80 7.764855 3 C s
226 -7.641297 8 C px 332 7.371736 14 H s
138 7.032094 5 C s 51 -6.941673 2 C s
342 -5.877400 15 H s 196 -5.001726 7 C s
254 -4.809701 9 C s 302 4.436075 11 H s
Vector 47 Occ=0.000000D+00 E= 1.326174D-01
MO Center= -6.3D-03, 2.6D+00, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.126942 9 C s 80 -12.470564 3 C s
139 -10.384273 5 C px 322 7.564671 13 H s
284 -7.263622 10 C px 196 -7.119817 7 C s
168 5.937641 6 C px 169 -5.687380 6 C py
81 -5.372446 3 C px 140 5.387893 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419923D-01
MO Center= 1.3D+00, 4.1D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.452431 9 C s 322 3.380490 13 H s
168 3.270900 6 C px 80 -3.196752 3 C s
352 -3.204061 16 H s 196 -3.046078 7 C s
225 -2.938307 8 C s 140 2.567238 5 C py
342 2.372097 15 H s 169 -2.191186 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447766D-01
MO Center= 9.1D-01, -8.4D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.638718 16 H s 225 6.700416 8 C s
256 -5.270998 9 C py 302 -5.148441 11 H s
342 -4.933135 15 H s 285 4.876725 10 C py
283 -4.683591 10 C s 168 -3.360427 6 C px
332 3.147312 14 H s 226 -3.109301 8 C px
Vector 50 Occ=0.000000D+00 E= 1.607630D-01
MO Center= -9.7D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.905545 8 C s 283 -6.649953 10 C s
256 -5.154878 9 C py 352 5.100623 16 H s
342 -4.104630 15 H s 254 -3.839543 9 C s
167 -2.718416 6 C s 285 2.657237 10 C py
22 2.642694 1 Cl s 51 -2.431209 2 C s
Vector 51 Occ=0.000000D+00 E= 1.642310D-01
MO Center= -9.7D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.999259 2 C s 80 -9.607789 3 C s
82 6.334313 3 C py 138 -5.950799 5 C s
196 5.670671 7 C s 256 -5.011659 9 C py
285 4.962037 10 C py 283 -4.685114 10 C s
53 4.082665 2 C py 322 -3.930534 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681453D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.245832 8 C s 283 -9.172577 10 C s
51 8.947430 2 C s 139 8.915546 5 C px
254 -7.487438 9 C s 196 -5.906452 7 C s
138 5.402062 5 C s 256 -5.245480 9 C py
54 -5.046202 2 C pz 22 -4.471538 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775383D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.050996 7 C s 284 7.177406 10 C px
51 -7.018699 2 C s 225 -6.949098 8 C s
168 -5.117424 6 C px 138 -4.808809 5 C s
82 -4.761877 3 C py 139 -4.755841 5 C px
283 4.376499 10 C s 197 -3.693732 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851208D-01
MO Center= 1.9D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.766202 7 C s 254 -15.492185 9 C s
225 -11.078528 8 C s 284 10.915164 10 C px
80 10.485928 3 C s 140 -10.446880 5 C py
168 -9.853042 6 C px 255 7.712705 9 C px
283 7.554371 10 C s 197 -5.841945 7 C px
Vector 55 Occ=0.000000D+00 E= 1.897001D-01
MO Center= 7.2D-02, -1.7D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.716789 9 C s 80 -5.114751 3 C s
284 -3.667849 10 C px 312 -3.221665 12 H s
139 -3.198557 5 C px 196 -2.585132 7 C s
283 2.274439 10 C s 22 1.973673 1 Cl s
81 -1.981169 3 C px 54 1.844115 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966168D-01
MO Center= 3.8D-02, -5.5D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.431136 5 C px 80 18.015345 3 C s
254 -14.975371 9 C s 196 -14.118137 7 C s
138 14.031176 5 C s 225 12.915769 8 C s
51 12.190001 2 C s 167 -9.975806 6 C s
285 -7.281450 10 C py 283 -6.798286 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043080D-01
MO Center= 1.6D+00, 1.4D-01, 5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.598514 7 C s 225 -13.872501 8 C s
284 11.545915 10 C px 283 9.208453 10 C s
140 -7.928968 5 C py 255 7.933791 9 C px
80 7.832894 3 C s 254 -7.717403 9 C s
168 -5.430479 6 C px 197 -5.073697 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089879D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.664781 2 C s 139 10.668127 5 C px
167 -8.861170 6 C s 255 8.188611 9 C px
225 6.000003 8 C s 342 -5.866557 15 H s
81 5.257650 3 C px 285 -5.259634 10 C py
227 5.159520 8 C py 140 -4.752296 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130748D-01
MO Center= 5.7D-01, 5.0D-01, -2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.936199 2 C s 139 15.119132 5 C px
167 -11.978753 6 C s 254 -10.101443 9 C s
81 9.356897 3 C px 255 7.186663 9 C px
83 -6.918242 3 C pz 284 6.663265 10 C px
80 5.706647 3 C s 82 5.391425 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172432D-01
MO Center= 4.3D-01, -2.1D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.093561 8 C s 51 24.535643 2 C s
138 -16.284871 5 C s 196 11.737513 7 C s
81 10.325607 3 C px 80 -9.998395 3 C s
256 7.507932 9 C py 283 7.336395 10 C s
226 7.058651 8 C px 22 -6.718263 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185048D-01
MO Center= -9.9D-01, -6.4D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.622957 9 C s 196 -16.328429 7 C s
283 8.018897 10 C s 140 7.355362 5 C py
284 -7.280469 10 C px 256 7.173248 9 C py
80 -6.735485 3 C s 352 -6.756808 16 H s
51 5.344761 2 C s 312 -5.245174 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255825D-01
MO Center= -3.2D-01, -1.8D-03, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.379097 10 C s 225 -9.143631 8 C s
256 8.521917 9 C py 284 8.362323 10 C px
227 7.872795 8 C py 312 6.730609 12 H s
255 6.594276 9 C px 51 -5.359333 2 C s
285 -5.169956 10 C py 169 -4.944409 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301474D-01
MO Center= 9.6D-01, -1.3D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.522077 8 C s 256 -13.271749 9 C py
283 -11.218240 10 C s 285 10.431019 10 C py
80 -10.070762 3 C s 284 -8.026698 10 C px
342 -6.949387 15 H s 302 6.575334 11 H s
227 -6.531291 8 C py 352 6.316818 16 H s
Vector 64 Occ=0.000000D+00 E= 2.370554D-01
MO Center= 3.7D-02, -4.9D-01, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.364729 5 C px 80 13.066510 3 C s
254 -11.648606 9 C s 81 10.474703 3 C px
22 9.694515 1 Cl s 196 -9.692929 7 C s
285 -9.338053 10 C py 53 8.113176 2 C py
167 -8.092589 6 C s 255 7.931795 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441604D-01
MO Center= 1.6D+00, 4.9D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.539462 9 C s 80 -16.077567 3 C s
196 -15.070261 7 C s 284 -14.614116 10 C px
225 11.142771 8 C s 226 -7.447119 8 C px
139 -7.224909 5 C px 352 -6.561248 16 H s
332 6.520066 14 H s 168 5.690766 6 C px
Vector 66 Occ=0.000000D+00 E= 2.464984D-01
MO Center= 1.2D+00, -2.9D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.612301 3 C s 51 19.318449 2 C s
138 -14.592572 5 C s 254 11.567256 9 C s
226 9.600669 8 C px 225 -8.780645 8 C s
196 8.599022 7 C s 255 -7.312277 9 C px
139 -6.625171 5 C px 302 -6.544018 11 H s
Vector 67 Occ=0.000000D+00 E= 2.526456D-01
MO Center= 5.5D-01, 1.7D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.683817 9 C s 51 -19.154375 2 C s
139 -18.479225 5 C px 80 -16.656549 3 C s
225 -16.124389 8 C s 167 14.290707 6 C s
168 13.254329 6 C px 196 -12.489240 7 C s
140 11.366426 5 C py 283 10.844234 10 C s
Vector 68 Occ=0.000000D+00 E= 2.584570D-01
MO Center= 1.8D+00, 1.0D+00, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.620749 2 C s 168 20.834670 6 C px
225 -19.662871 8 C s 81 17.211774 3 C px
197 15.511190 7 C px 82 14.546998 3 C py
196 -12.398450 7 C s 169 12.315225 6 C py
198 -9.576691 7 C py 227 -9.162470 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618986D-01
MO Center= 1.4D+00, 5.0D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.062237 7 C s 254 -6.249032 9 C s
168 -4.965399 6 C px 284 4.940944 10 C px
51 4.835786 2 C s 167 -4.462589 6 C s
228 -3.875766 8 C pz 199 3.465219 7 C pz
83 -3.350062 3 C pz 139 3.256997 5 C px
Vector 70 Occ=0.000000D+00 E= 2.657658D-01
MO Center= 9.7D-01, 4.1D-01, 2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.884811 9 C s 80 -6.405347 3 C s
225 -6.035630 8 C s 285 6.042319 10 C py
352 5.872868 16 H s 139 -4.644192 5 C px
196 -3.739608 7 C s 342 -3.493354 15 H s
168 3.407608 6 C px 52 -2.935614 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693892D-01
MO Center= 9.2D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.106145 9 C s 139 7.799824 5 C px
169 7.745946 6 C py 322 -6.773806 13 H s
22 6.113616 1 Cl s 82 5.245164 3 C py
140 -5.221964 5 C py 80 4.122473 3 C s
227 -3.922859 8 C py 197 3.858406 7 C px
Vector 72 Occ=0.000000D+00 E= 2.752909D-01
MO Center= 8.7D-01, 3.0D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.422112 2 C s 80 -9.087641 3 C s
284 -7.454567 10 C px 254 6.104476 9 C s
196 -5.865238 7 C s 82 5.619077 3 C py
140 4.649415 5 C py 168 4.452035 6 C px
83 -4.202981 3 C pz 141 4.069144 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.793034D-01
MO Center= 1.9D+00, 4.7D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.479387 8 C s 51 -18.315679 2 C s
197 -10.580233 7 C px 81 -9.805344 3 C px
168 -9.541138 6 C px 82 -8.048985 3 C py
352 -7.709971 16 H s 255 -7.112415 9 C px
198 5.631057 7 C py 139 -5.341466 5 C px
Vector 74 Occ=0.000000D+00 E= 2.857879D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -13.191438 8 C py 254 -12.848605 9 C s
80 12.022418 3 C s 168 9.570747 6 C px
352 -8.950478 16 H s 255 -8.527279 9 C px
167 8.252125 6 C s 51 -8.161811 2 C s
285 -7.998574 10 C py 138 7.469055 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930276D-01
MO Center= 6.7D-01, 3.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.934763 8 C s 196 14.830682 7 C s
227 -14.258097 8 C py 283 -13.305950 10 C s
80 -13.054566 3 C s 284 -12.834953 10 C px
51 12.665648 2 C s 255 -12.288198 9 C px
256 -9.413095 9 C py 257 7.208475 9 C pz
Vector 76 Occ=0.000000D+00 E= 2.991402D-01
MO Center= 6.0D-01, 7.3D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.086145 2 C s 225 -16.829523 8 C s
283 8.568364 10 C s 22 -7.985829 1 Cl s
254 6.674347 9 C s 256 6.085546 9 C py
83 -5.352486 3 C pz 140 4.942728 5 C py
139 4.855479 5 C px 255 4.314364 9 C px
Vector 77 Occ=0.000000D+00 E= 3.089033D-01
MO Center= 4.5D-01, 1.0D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.388750 9 C s 51 -25.963925 2 C s
225 -21.336424 8 C s 283 20.709962 10 C s
139 -18.475047 5 C px 81 -16.320576 3 C px
227 14.966594 8 C py 285 12.275484 10 C py
167 10.958277 6 C s 80 -10.825398 3 C s
Vector 78 Occ=0.000000D+00 E= 3.150650D-01
MO Center= 2.0D-01, 5.1D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.708611 3 C s 196 -25.801160 7 C s
225 -22.651147 8 C s 138 16.227732 5 C s
22 -14.015619 1 Cl s 140 12.580166 5 C py
256 12.021495 9 C py 283 11.352119 10 C s
285 -11.003588 10 C py 168 10.843655 6 C px
Vector 79 Occ=0.000000D+00 E= 3.235874D-01
MO Center= 1.4D-01, -2.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.537341 2 C s 80 -34.855418 3 C s
254 34.407702 9 C s 225 -29.332157 8 C s
138 -23.722293 5 C s 140 16.097675 5 C py
168 12.379627 6 C px 283 11.824797 10 C s
226 10.506874 8 C px 139 -9.445550 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276340D-01
MO Center= 1.1D+00, 9.9D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.640007 8 C s 51 49.295344 2 C s
196 -44.801899 7 C s 283 -33.963114 10 C s
167 -30.594682 6 C s 82 19.447792 3 C py
81 18.294525 3 C px 139 14.404638 5 C px
80 -12.046885 3 C s 198 11.729146 7 C py
Vector 81 Occ=0.000000D+00 E= 3.346410D-01
MO Center= 1.5D+00, 7.7D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -49.883884 9 C s 196 48.163488 7 C s
227 -40.144101 8 C py 283 -37.376246 10 C s
225 27.201130 8 C s 255 -24.583727 9 C px
256 -23.366575 9 C py 197 13.707145 7 C px
198 -10.251886 7 C py 167 9.722985 6 C s
Vector 82 Occ=0.000000D+00 E= 3.393642D-01
MO Center= 6.4D-01, 2.0D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.973978 3 C s 139 28.119636 5 C px
167 -27.023845 6 C s 255 24.344997 9 C px
227 22.655401 8 C py 254 -22.001873 9 C s
138 17.296812 5 C s 284 16.866792 10 C px
285 -13.640173 10 C py 140 -13.473110 5 C py
Vector 83 Occ=0.000000D+00 E= 3.443998D-01
MO Center= 8.7D-01, 2.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.130434 9 C s 139 -32.207674 5 C px
225 -31.141447 8 C s 283 27.980865 10 C s
138 -22.976768 5 C s 80 -20.344539 3 C s
227 17.830065 8 C py 256 16.898301 9 C py
197 -12.637109 7 C px 51 -11.884623 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532826D-01
MO Center= 1.3D+00, 2.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.721041 8 C py 255 -42.452728 9 C px
167 41.613131 6 C s 284 -36.305111 10 C px
80 -35.870438 3 C s 283 -34.771310 10 C s
139 -28.763075 5 C px 197 28.035888 7 C px
225 23.877602 8 C s 140 22.567794 5 C py
Vector 85 Occ=0.000000D+00 E= 3.616690D-01
MO Center= 1.1D+00, 9.4D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.577774 7 C s 225 -46.997372 8 C s
284 46.605429 10 C px 168 -43.725487 6 C px
283 38.054522 10 C s 138 -36.961655 5 C s
197 -34.040582 7 C px 167 -32.619265 6 C s
140 -31.990293 5 C py 255 30.829801 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694170D-01
MO Center= 7.6D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.045068 6 C s 227 -29.725472 8 C py
168 23.183328 6 C px 284 -22.831216 10 C px
255 -22.598267 9 C px 197 21.911665 7 C px
256 -17.431669 9 C py 283 -17.046767 10 C s
139 -16.074934 5 C px 80 -14.740965 3 C s
Vector 87 Occ=0.000000D+00 E= 3.824342D-01
MO Center= 8.2D-01, 1.2D+00, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.121181 6 C px 197 47.209237 7 C px
227 -44.433408 8 C py 80 37.873543 3 C s
254 -36.863388 9 C s 169 36.600674 6 C py
196 -35.285856 7 C s 225 -31.862613 8 C s
51 30.599428 2 C s 138 28.892939 5 C s
Vector 88 Occ=0.000000D+00 E= 3.967002D-01
MO Center= -4.9D-01, -2.6D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 70.314578 2 C s 168 29.097677 6 C px
227 -26.565830 8 C py 225 -22.796079 8 C s
197 22.507965 7 C px 255 -19.653525 9 C px
22 -17.396310 1 Cl s 81 16.648446 3 C px
80 -16.143589 3 C s 169 15.989858 6 C py
Vector 89 Occ=0.000000D+00 E= 4.037741D-01
MO Center= 6.5D-01, -2.3D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.831122 7 C s 168 -27.015676 6 C px
138 -26.877195 5 C s 284 21.487903 10 C px
197 -19.367898 7 C px 140 -17.191914 5 C py
51 16.454839 2 C s 169 -13.771756 6 C py
225 -13.514290 8 C s 167 -13.382090 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136418D-01
MO Center= 1.7D-01, 3.6D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.852508 7 C s 80 -14.004426 3 C s
168 -12.076984 6 C px 138 -11.755874 5 C s
256 9.003237 9 C py 51 8.598637 2 C s
139 -8.551127 5 C px 342 7.378581 15 H s
81 -7.226132 3 C px 255 -6.506940 9 C px
Vector 91 Occ=0.000000D+00 E= 4.156078D-01
MO Center= -7.0D-02, 1.2D+00, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.176569 2 C s 168 20.550232 6 C px
196 -19.131375 7 C s 82 16.174177 3 C py
80 -14.679430 3 C s 284 -13.875253 10 C px
254 13.451618 9 C s 256 -12.934964 9 C py
283 -11.793861 10 C s 81 8.373300 3 C px
Vector 92 Occ=0.000000D+00 E= 4.188225D-01
MO Center= 2.1D+00, 5.4D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.409042 3 C s 254 -23.520744 9 C s
138 18.231170 5 C s 139 15.797361 5 C px
226 -14.815114 8 C px 169 12.696395 6 C py
196 -10.915607 7 C s 255 10.907754 9 C px
332 9.153533 14 H s 284 8.153856 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344606D-01
MO Center= -4.5D-01, 9.6D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.558836 7 C s 254 -23.939992 9 C s
168 -19.291152 6 C px 225 18.740656 8 C s
140 -16.417951 5 C py 139 15.449073 5 C px
256 -10.622938 9 C py 167 -10.380419 6 C s
283 -9.957832 10 C s 51 8.918285 2 C s
Vector 94 Occ=0.000000D+00 E= 4.426705D-01
MO Center= 1.5D-01, 4.6D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.531625 8 C s 254 -14.498861 9 C s
283 -14.372319 10 C s 82 13.139679 3 C py
51 12.139137 2 C s 256 -11.692454 9 C py
139 10.893650 5 C px 140 -7.506949 5 C py
227 -7.255869 8 C py 167 -6.151816 6 C s
Vector 95 Occ=0.000000D+00 E= 4.544440D-01
MO Center= -8.2D-01, 6.0D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.704401 2 C s 139 13.736717 5 C px
284 13.527580 10 C px 167 -13.432139 6 C s
285 -12.939234 10 C py 80 12.190818 3 C s
81 12.082171 3 C px 256 11.049849 9 C py
254 -10.462077 9 C s 83 -8.625922 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.677071D-01
MO Center= -1.9D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.479653 6 C px 225 -23.873346 8 C s
51 18.421898 2 C s 254 17.145609 9 C s
196 -16.882739 7 C s 140 14.783061 5 C py
167 12.946352 6 C s 197 10.887872 7 C px
226 10.925166 8 C px 80 -10.641460 3 C s
Vector 97 Occ=0.000000D+00 E= 4.852030D-01
MO Center= -2.8D-01, 6.7D-01, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.412550 8 C s 80 -25.862901 3 C s
168 -23.302279 6 C px 196 20.072900 7 C s
167 -14.754751 6 C s 283 -13.457443 10 C s
138 -13.025426 5 C s 140 -13.019404 5 C py
226 -12.513906 8 C px 256 -11.229300 9 C py
Vector 98 Occ=0.000000D+00 E= 4.939503D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.920179 6 C s 51 13.271135 2 C s
168 -10.724899 6 C px 255 10.224699 9 C px
227 9.658022 8 C py 139 8.197224 5 C px
285 -8.102984 10 C py 284 7.243292 10 C px
197 -7.099702 7 C px 47 -6.033400 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973186D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.182039 2 C s 284 11.740250 10 C px
225 -9.536685 8 C s 167 -9.257561 6 C s
81 7.819775 3 C px 196 6.877879 7 C s
138 -6.258660 5 C s 169 6.162309 6 C py
254 -5.776802 9 C s 250 -5.732773 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096834D-01
MO Center= -8.1D-01, -4.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.366110 2 C s 80 10.934680 3 C s
254 -9.700052 9 C s 285 -9.549016 10 C py
81 9.311602 3 C px 284 7.745524 10 C px
352 -6.934784 16 H s 167 -6.579858 6 C s
225 -5.909566 8 C s 256 5.581716 9 C py
Vector 101 Occ=0.000000D+00 E= 5.181870D-01
MO Center= -1.5D+00, -7.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.137684 3 C s 196 -11.168848 7 C s
139 10.434185 5 C px 167 -9.551824 6 C s
255 8.884749 9 C px 227 8.720115 8 C py
81 7.661652 3 C px 76 6.826123 3 C s
82 6.328695 3 C py 138 5.963659 5 C s
Vector 102 Occ=0.000000D+00 E= 5.282500D-01
MO Center= 1.3D-01, -6.2D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.038366 7 C s 254 -13.647682 9 C s
168 -11.917067 6 C px 284 11.179011 10 C px
140 -11.093123 5 C py 139 10.826015 5 C px
255 10.374804 9 C px 167 -10.110973 6 C s
80 8.443050 3 C s 227 6.744275 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423977D-01
MO Center= -5.6D-01, -3.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.228085 2 C s 196 11.724474 7 C s
167 -8.722171 6 C s 138 -8.012249 5 C s
82 7.468080 3 C py 284 7.362922 10 C px
225 -6.948330 8 C s 81 6.360147 3 C px
140 -6.290240 5 C py 254 -5.525735 9 C s
Vector 104 Occ=0.000000D+00 E= 5.561110D-01
MO Center= 5.8D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.629251 3 C s 254 -22.102573 9 C s
138 21.401953 5 C s 139 17.756562 5 C px
225 15.825223 8 C s 283 -12.536857 10 C s
196 -10.941134 7 C s 169 10.503313 6 C py
227 -8.557509 8 C py 256 -8.561488 9 C py
Vector 105 Occ=0.000000D+00 E= 5.604496D-01
MO Center= -1.2D+00, -7.9D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.400115 7 C s 51 13.132649 2 C s
139 11.824944 5 C px 168 11.775879 6 C px
197 9.109828 7 C px 283 -8.453523 10 C s
227 -7.988439 8 C py 169 7.806913 6 C py
81 7.184082 3 C px 138 6.691619 5 C s
Vector 106 Occ=0.000000D+00 E= 5.658766D-01
MO Center= -3.3D-01, -9.2D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.086017 6 C s 82 -6.462714 3 C py
81 -5.726064 3 C px 140 5.437179 5 C py
51 -5.256216 2 C s 279 5.108028 10 C s
163 -4.634142 6 C s 134 4.387286 5 C s
197 3.858648 7 C px 47 3.798409 2 C s
Vector 107 Occ=0.000000D+00 E= 5.801269D-01
MO Center= -3.1D-01, -5.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.918137 9 C s 80 -10.487995 3 C s
139 -9.277251 5 C px 283 8.795205 10 C s
227 8.154150 8 C py 138 -6.944123 5 C s
197 -5.653895 7 C px 134 5.184856 5 C s
169 -5.063673 6 C py 250 -4.643085 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823097D-01
MO Center= 3.0D-01, 1.2D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.629589 2 C s 163 6.680865 6 C s
225 -4.972529 8 C s 196 -4.344250 7 C s
254 4.314744 9 C s 168 4.188694 6 C px
250 -3.880160 9 C s 134 3.663726 5 C s
109 -3.347667 4 O s 76 3.291453 3 C s
Vector 109 Occ=0.000000D+00 E= 5.939139D-01
MO Center= -1.1D+00, -6.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.416906 7 C s 139 -9.850983 5 C px
51 -7.555931 2 C s 225 -6.627704 8 C s
82 -6.474359 3 C py 168 -6.500981 6 C px
138 -6.223007 5 C s 284 4.916091 10 C px
76 -3.911399 3 C s 140 -3.700018 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044436D-01
MO Center= 3.4D-01, -5.1D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.054208 1 Cl s 279 5.490974 10 C s
76 4.870914 3 C s 53 4.372352 2 C py
352 4.342289 16 H s 81 4.222479 3 C px
51 -4.138368 2 C s 221 -3.958779 8 C s
82 3.510807 3 C py 255 3.049328 9 C px
Vector 111 Occ=0.000000D+00 E= 6.132101D-01
MO Center= 8.3D-02, -3.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.919987 3 C s 284 19.350637 10 C px
255 17.036475 9 C px 227 14.633640 8 C py
167 -14.445223 6 C s 168 -11.770811 6 C px
283 11.798188 10 C s 254 -11.717547 9 C s
197 -9.513375 7 C px 140 -9.169840 5 C py
Vector 112 Occ=0.000000D+00 E= 6.184828D-01
MO Center= -6.7D-01, -5.7D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.154400 10 C s 168 11.540646 6 C px
227 -11.087009 8 C py 255 -9.141657 9 C px
225 8.633285 8 C s 197 8.140326 7 C px
256 -7.602084 9 C py 284 -6.130915 10 C px
167 6.071962 6 C s 81 5.727571 3 C px
Vector 113 Occ=0.000000D+00 E= 6.242496D-01
MO Center= 4.5D-01, -1.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.846111 8 C s 196 -9.295059 7 C s
51 8.521332 2 C s 22 -7.084495 1 Cl s
279 6.003803 10 C s 254 5.018230 9 C s
283 -4.441315 10 C s 138 4.374843 5 C s
76 -4.252408 3 C s 284 -3.734390 10 C px
Vector 114 Occ=0.000000D+00 E= 6.398214D-01
MO Center= 6.7D-01, -1.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -17.776200 10 C s 168 17.522218 6 C px
196 -16.188781 7 C s 227 -14.461701 8 C py
51 13.251118 2 C s 197 12.821142 7 C px
255 -12.014131 9 C px 284 -11.973704 10 C px
256 -11.776681 9 C py 225 11.640958 8 C s
Vector 115 Occ=0.000000D+00 E= 6.476333D-01
MO Center= 1.1D+00, 3.9D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.805170 3 C s 283 12.823018 10 C s
225 -12.182336 8 C s 284 11.892724 10 C px
254 -11.553244 9 C s 255 10.509874 9 C px
139 9.202253 5 C px 196 8.797620 7 C s
256 8.804469 9 C py 285 -8.802348 10 C py
Vector 116 Occ=0.000000D+00 E= 6.486564D-01
MO Center= -3.7D-01, -4.3D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.680490 6 C s 168 13.397494 6 C px
197 10.501830 7 C px 284 -10.256442 10 C px
196 -10.140154 7 C s 227 -9.198741 8 C py
139 -8.472345 5 C px 254 7.758162 9 C s
225 -7.603534 8 C s 140 7.125605 5 C py
Vector 117 Occ=0.000000D+00 E= 6.614880D-01
MO Center= 8.7D-01, 5.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.804093 7 C s 254 -12.583602 9 C s
284 9.593161 10 C px 80 9.029209 3 C s
140 -7.945147 5 C py 167 -7.871521 6 C s
225 -7.711171 8 C s 221 -7.165992 8 C s
250 6.591986 9 C s 279 -6.283947 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742328D-01
MO Center= 8.0D-01, -2.9D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.213178 8 C s 47 7.536345 2 C s
254 7.415138 9 C s 22 -5.966478 1 Cl s
196 -5.730153 7 C s 139 -4.827273 5 C px
284 -4.322366 10 C px 227 4.047228 8 C py
76 -3.934053 3 C s 51 -3.900448 2 C s
Vector 119 Occ=0.000000D+00 E= 6.780712D-01
MO Center= 9.7D-01, 2.6D-01, 6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.405485 2 C s 168 17.063001 6 C px
196 -16.019394 7 C s 80 -15.221600 3 C s
254 14.884181 9 C s 284 -12.185801 10 C px
140 11.898320 5 C py 227 -11.294321 8 C py
197 11.203601 7 C px 255 -10.635917 9 C px
Vector 120 Occ=0.000000D+00 E= 6.829724D-01
MO Center= 8.4D-02, 1.5D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.193379 5 C px 196 -10.501756 7 C s
47 10.338253 2 C s 138 10.232172 5 C s
225 10.187882 8 C s 51 9.383331 2 C s
283 -7.233163 10 C s 254 -6.824572 9 C s
168 6.600235 6 C px 169 6.261619 6 C py
Vector 121 Occ=0.000000D+00 E= 6.878689D-01
MO Center= 4.3D-01, 3.4D-02, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.557459 2 C s 225 -15.108988 8 C s
284 11.329966 10 C px 139 11.112418 5 C px
80 9.412955 3 C s 81 9.334299 3 C px
283 8.572774 10 C s 256 8.315421 9 C py
167 -7.924773 6 C s 285 -7.194039 10 C py
Vector 122 Occ=0.000000D+00 E= 7.040355D-01
MO Center= 1.0D+00, 2.2D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.007528 8 C s 196 -9.601567 7 C s
138 6.525621 5 C s 283 -6.351523 10 C s
284 -5.916216 10 C px 6 5.099008 1 Cl s
22 -3.319053 1 Cl s 250 2.875701 9 C s
256 -2.716867 9 C py 139 2.288072 5 C px
Vector 123 Occ=0.000000D+00 E= 7.093571D-01
MO Center= -8.4D-02, -1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.908833 9 C s 80 20.209630 3 C s
284 13.361805 10 C px 196 11.607168 7 C s
225 -8.996924 8 C s 51 -8.724696 2 C s
140 -8.174024 5 C py 139 8.085693 5 C px
255 7.298273 9 C px 6 6.158166 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199507D-01
MO Center= 1.1D+00, 1.0D+00, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.538708 8 C s 196 -10.226532 7 C s
284 -7.229020 10 C px 51 -6.360388 2 C s
283 -5.317444 10 C s 138 4.814199 5 C s
254 4.798513 9 C s 80 -3.441755 3 C s
81 -3.315078 3 C px 256 -3.271849 9 C py
Vector 125 Occ=0.000000D+00 E= 7.251899D-01
MO Center= 9.2D-01, -1.2D-02, -5.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.264176 3 C s 80 -5.220161 3 C s
283 -4.494419 10 C s 255 -4.304628 9 C px
227 -4.278251 8 C py 279 4.187796 10 C s
6 -4.078985 1 Cl s 51 3.950135 2 C s
225 3.593377 8 C s 256 -3.512751 9 C py
Vector 126 Occ=0.000000D+00 E= 7.290195D-01
MO Center= 1.9D+00, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.234700 8 C s 51 15.267109 2 C s
192 -9.688725 7 C s 255 9.449797 9 C px
82 8.494194 3 C py 81 8.307394 3 C px
76 -8.119869 3 C s 283 7.574575 10 C s
140 -6.668599 5 C py 227 6.436458 8 C py
Vector 127 Occ=0.000000D+00 E= 7.478194D-01
MO Center= 1.6D-01, -5.7D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.949823 2 C s 80 -16.367312 3 C s
284 -14.319460 10 C px 255 -13.189578 9 C px
76 -12.370826 3 C s 227 -11.453343 8 C py
168 10.678499 6 C px 254 9.660271 9 C s
140 8.924433 5 C py 197 8.826635 7 C px
Vector 128 Occ=0.000000D+00 E= 7.566042D-01
MO Center= 7.5D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.396156 2 C s 168 10.572399 6 C px
80 10.297517 3 C s 196 -9.220145 7 C s
81 8.852183 3 C px 225 -8.546731 8 C s
279 8.016762 10 C s 254 -7.495881 9 C s
169 7.443606 6 C py 250 -7.450892 9 C s
Vector 129 Occ=0.000000D+00 E= 7.675179D-01
MO Center= 1.2D+00, 3.6D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -15.439182 8 C s 51 15.327987 2 C s
196 13.517999 7 C s 227 -12.667220 8 C py
80 -11.468801 3 C s 167 11.227445 6 C s
139 -10.858659 5 C px 138 -10.794721 5 C s
255 -10.717810 9 C px 197 8.423502 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705925D-01
MO Center= 1.1D+00, 1.1D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.007507 3 C s 51 -17.557260 2 C s
284 9.966552 10 C px 254 -9.648493 9 C s
138 9.508368 5 C s 256 7.018907 9 C py
285 -6.847361 10 C py 255 6.697822 9 C px
225 -6.453378 8 C s 283 6.042796 10 C s
Vector 131 Occ=0.000000D+00 E= 7.803035D-01
MO Center= 6.5D-01, 6.5D-02, -9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.814463 2 C s 139 15.023119 5 C px
80 14.266851 3 C s 254 -12.566002 9 C s
285 -9.938178 10 C py 196 -9.173381 7 C s
163 8.645984 6 C s 81 7.968471 3 C px
167 -7.827321 6 C s 138 7.747637 5 C s
Vector 132 Occ=0.000000D+00 E= 7.832751D-01
MO Center= 1.9D+00, 3.3D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.527736 8 C s 51 -19.707147 2 C s
196 -17.262439 7 C s 221 -16.213156 8 C s
284 -13.158722 10 C px 226 -10.751843 8 C px
283 -10.543060 10 C s 250 10.335882 9 C s
138 9.948694 5 C s 254 9.217328 9 C s
Vector 133 Occ=0.000000D+00 E= 7.929829D-01
MO Center= 1.6D+00, 5.8D-02, -3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.735045 8 C s 283 -22.763437 10 C s
254 -22.546726 9 C s 221 -14.773868 8 C s
139 14.693308 5 C px 138 14.155155 5 C s
80 12.611673 3 C s 250 11.637323 9 C s
256 -10.934731 9 C py 227 -8.854682 8 C py
Vector 134 Occ=0.000000D+00 E= 8.004811D-01
MO Center= 1.0D+00, -9.5D-03, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.463017 7 C s 139 -17.710441 5 C px
51 -17.308566 2 C s 225 -16.759346 8 C s
138 -14.823829 5 C s 192 -12.600919 7 C s
168 -11.096029 6 C px 163 10.175344 6 C s
167 9.438611 6 C s 80 -8.697015 3 C s
Vector 135 Occ=0.000000D+00 E= 8.101472D-01
MO Center= -1.1D-01, -8.3D-03, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.320406 2 C s 138 -10.974950 5 C s
80 -10.522406 3 C s 196 10.219309 7 C s
22 -7.684635 1 Cl s 221 6.535902 8 C s
225 -5.412333 8 C s 54 -5.369241 2 C pz
192 -5.269830 7 C s 167 -4.983376 6 C s
Vector 136 Occ=0.000000D+00 E= 8.119784D-01
MO Center= 9.4D-01, -5.8D-02, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.169522 2 C s 196 23.573290 7 C s
138 -12.958868 5 C s 254 -12.403358 9 C s
82 9.398999 3 C py 167 -8.927111 6 C s
226 8.291386 8 C px 285 8.325126 10 C py
80 -8.224422 3 C s 140 -8.013331 5 C py
Vector 137 Occ=0.000000D+00 E= 8.201009D-01
MO Center= 1.3D+00, 5.5D-01, -2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.335134 9 C s 225 19.722825 8 C s
196 14.696448 7 C s 168 -14.534600 6 C px
139 14.311876 5 C px 140 -12.370158 5 C py
167 -11.724143 6 C s 256 -10.231861 9 C py
283 -9.811310 10 C s 250 8.939572 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281643D-01
MO Center= 1.5D+00, 1.1D+00, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.109394 8 C s 254 -15.110940 9 C s
80 10.778767 3 C s 139 10.280227 5 C px
226 -9.424459 8 C px 168 -8.893443 6 C px
283 -8.521704 10 C s 138 8.407132 5 C s
140 -7.099893 5 C py 169 6.932619 6 C py
Vector 139 Occ=0.000000D+00 E= 8.295753D-01
MO Center= 1.1D+00, 7.9D-01, -1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.972047 8 C s 254 -13.256200 9 C s
168 -13.169222 6 C px 167 -12.877059 6 C s
139 11.244780 5 C px 80 9.476447 3 C s
140 -9.370662 5 C py 192 8.999525 7 C s
284 7.950524 10 C px 250 -6.995612 9 C s
Vector 140 Occ=0.000000D+00 E= 8.417946D-01
MO Center= 7.4D-01, 8.5D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.769988 9 C s 80 -14.011248 3 C s
196 -12.792037 7 C s 139 -10.389557 5 C px
140 9.227968 5 C py 51 8.208015 2 C s
134 7.883443 5 C s 284 -7.320922 10 C px
168 6.561151 6 C px 138 -5.242004 5 C s
Vector 141 Occ=0.000000D+00 E= 8.525681D-01
MO Center= 5.2D-01, 2.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.682036 9 C s 225 -11.830984 8 C s
134 -11.116309 5 C s 256 9.880914 9 C py
283 9.540977 10 C s 76 9.385491 3 C s
196 -8.558295 7 C s 250 -8.332543 9 C s
51 8.166547 2 C s 227 5.970475 8 C py
Vector 142 Occ=0.000000D+00 E= 8.540791D-01
MO Center= 9.7D-01, 3.2D-01, -2.8D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.045988 9 C s 76 -11.549877 3 C s
196 -9.587237 7 C s 51 -9.186105 2 C s
168 8.784976 6 C px 284 -8.480931 10 C px
167 8.431927 6 C s 279 -7.865086 10 C s
80 -7.046103 3 C s 139 -6.099307 5 C px
Vector 143 Occ=0.000000D+00 E= 8.701423D-01
MO Center= 7.5D-01, 1.4D-01, -9.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.183374 5 C s 80 -6.952562 3 C s
192 -6.201011 7 C s 196 5.994830 7 C s
225 5.556998 8 C s 221 -4.987576 8 C s
138 -3.643111 5 C s 168 -3.659146 6 C px
81 -3.572185 3 C px 281 -3.569953 10 C py
Vector 144 Occ=0.000000D+00 E= 8.774558D-01
MO Center= 8.2D-01, 4.6D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.348068 6 C s 196 -8.094730 7 C s
51 7.808940 2 C s 225 6.327204 8 C s
254 5.172108 9 C s 76 -5.145592 3 C s
279 -4.399585 10 C s 284 -4.102729 10 C px
82 3.873400 3 C py 134 3.726695 5 C s
Vector 145 Occ=0.000000D+00 E= 8.865160D-01
MO Center= 4.9D-01, 5.2D-01, -6.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.552445 3 C s 138 8.622457 5 C s
279 8.138400 10 C s 196 -6.963504 7 C s
254 -6.631190 9 C s 163 -6.083673 6 C s
168 5.807248 6 C px 197 5.546970 7 C px
225 -4.300560 8 C s 109 -4.199476 4 O s
Vector 146 Occ=0.000000D+00 E= 9.102836D-01
MO Center= 6.6D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.946426 3 C s 139 4.235958 5 C px
284 4.001567 10 C px 254 -3.958184 9 C s
192 3.587029 7 C s 255 2.778798 9 C px
6 -2.707217 1 Cl s 225 -2.615326 8 C s
283 2.614365 10 C s 168 -2.546728 6 C px
Vector 147 Occ=0.000000D+00 E= 9.225407D-01
MO Center= 1.4D+00, 3.0D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.120941 6 C s 192 -15.732235 7 C s
279 15.056126 10 C s 250 -14.171869 9 C s
134 -13.400447 5 C s 221 12.571019 8 C s
227 8.441293 8 C py 254 7.879759 9 C s
255 6.778547 9 C px 225 -6.230539 8 C s
Vector 148 Occ=0.000000D+00 E= 9.381628D-01
MO Center= 3.1D-01, 9.4D-02, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.041492 6 C s 192 -12.858983 7 C s
51 8.351310 2 C s 80 -7.573821 3 C s
227 -6.519071 8 C py 168 6.222060 6 C px
255 -6.038368 9 C px 134 -5.723030 5 C s
221 5.515106 8 C s 139 -5.471683 5 C px
Vector 149 Occ=0.000000D+00 E= 9.605000D-01
MO Center= 9.5D-01, 1.5D-01, -2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.287907 5 C px 196 -11.243474 7 C s
51 10.560065 2 C s 80 10.282418 3 C s
47 -8.270844 2 C s 192 7.147869 7 C s
138 6.914573 5 C s 168 5.544026 6 C px
254 -5.562790 9 C s 250 5.301916 9 C s
Vector 150 Occ=0.000000D+00 E= 9.636317D-01
MO Center= 4.2D-01, -1.0D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.636582 8 C py 80 10.659334 3 C s
283 10.285626 10 C s 255 9.701684 9 C px
284 9.668372 10 C px 225 -7.693736 8 C s
51 -7.613893 2 C s 256 7.142546 9 C py
197 -6.807475 7 C px 167 -6.474565 6 C s
Vector 151 Occ=0.000000D+00 E= 9.725211D-01
MO Center= 9.6D-01, 7.3D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -12.000302 6 C px 47 11.913699 2 C s
225 10.724049 8 C s 197 -10.016348 7 C px
227 9.750994 8 C py 167 -8.233841 6 C s
165 7.435389 6 C py 51 -6.933511 2 C s
80 -6.197229 3 C s 221 -5.924870 8 C s
Vector 152 Occ=0.000000D+00 E= 9.932121D-01
MO Center= 6.2D-01, -1.7D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -7.554182 10 C s 168 7.513588 6 C px
51 6.592996 2 C s 196 -6.541366 7 C s
227 -5.641577 8 C py 197 5.128152 7 C px
225 4.933204 8 C s 82 4.751018 3 C py
256 -4.499774 9 C py 163 4.474730 6 C s
Vector 153 Occ=0.000000D+00 E= 1.010943D+00
MO Center= 5.9D-01, 6.0D-02, -2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.634888 8 C s 134 4.434488 5 C s
196 3.239609 7 C s 168 -2.739507 6 C px
279 -2.734865 10 C s 80 -2.591475 3 C s
81 -2.269065 3 C px 283 -2.218513 10 C s
139 -1.924415 5 C px 51 -1.843219 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018587D+00
MO Center= 4.6D-01, 1.5D-01, 8.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.858102 5 C py 163 -10.693193 6 C s
284 9.822600 10 C px 167 -8.640585 6 C s
280 -8.671328 10 C px 168 -8.381175 6 C px
227 7.963351 8 C py 255 7.674106 9 C px
47 -7.425252 2 C s 80 7.228432 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035601D+00
MO Center= 6.1D-01, 3.4D-01, 3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.489738 2 C s 192 -9.181381 7 C s
279 7.013682 10 C s 51 -6.230022 2 C s
250 -5.725111 9 C s 167 5.039049 6 C s
221 5.026153 8 C s 76 -4.954463 3 C s
284 -4.450703 10 C px 225 4.231891 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077447D+00
MO Center= 5.1D-01, -1.3D-03, 1.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.367994 5 C s 76 -8.710761 3 C s
51 -5.508925 2 C s 225 4.619599 8 C s
254 4.479546 9 C s 284 -4.369624 10 C px
196 -4.133785 7 C s 77 -4.005362 3 C px
163 -3.609273 6 C s 279 -3.180787 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086452D+00
MO Center= 3.4D-01, 2.2D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.914551 5 C s 136 -8.272483 5 C py
78 7.648855 3 C py 254 6.986161 9 C s
109 -5.937885 4 O s 139 -5.621260 5 C px
163 5.338403 6 C s 168 -5.021226 6 C px
227 4.256541 8 C py 80 -4.163075 3 C s
Vector 158 Occ=0.000000D+00 E= 1.133408D+00
MO Center= 1.1D+00, 1.4D-02, 8.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.077858 9 C s 221 18.826366 8 C s
192 -18.499632 7 C s 134 -16.902563 5 C s
279 15.450106 10 C s 163 14.712812 6 C s
252 -9.553671 9 C py 222 -8.706068 8 C px
47 8.049180 2 C s 80 7.838056 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149534D+00
MO Center= 9.2D-01, 2.9D-01, 7.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.180832 10 C s 250 -12.661890 9 C s
221 7.575561 8 C s 136 6.522258 5 C py
135 -6.360337 5 C px 281 6.018531 10 C py
168 4.909451 6 C px 197 4.788957 7 C px
227 -4.770799 8 C py 252 -4.706550 9 C py
Vector 160 Occ=0.000000D+00 E= 1.154050D+00
MO Center= 1.0D-01, -3.4D-03, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.160548 5 C px 163 -6.003625 6 C s
77 5.650270 3 C px 76 5.257799 3 C s
168 -5.135362 6 C px 196 4.895194 7 C s
283 4.734202 10 C s 284 4.642362 10 C px
105 4.074777 4 O s 78 -3.974138 3 C py
Vector 161 Occ=0.000000D+00 E= 1.168230D+00
MO Center= 5.1D-01, 1.3D-01, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.268856 10 C s 250 -12.519071 9 C s
221 11.552185 8 C s 254 10.809329 9 C s
80 -8.946900 3 C s 192 -8.601586 7 C s
139 -8.274172 5 C px 281 8.273400 10 C py
136 7.716278 5 C py 135 -6.086202 5 C px
Vector 162 Occ=0.000000D+00 E= 1.181578D+00
MO Center= 2.4D-01, 1.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.422117 3 C s 135 7.381996 5 C px
136 6.657558 5 C py 163 -6.680844 6 C s
80 -6.401187 3 C s 134 -6.427545 5 C s
279 5.380465 10 C s 221 5.150314 8 C s
196 4.914339 7 C s 225 4.852051 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194497D+00
MO Center= 6.7D-01, -1.8D-02, 7.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.697242 9 C s 134 7.956946 5 C s
76 -7.797696 3 C s 139 -7.708292 5 C px
135 -6.539617 5 C px 80 -6.065331 3 C s
51 -5.750699 2 C s 279 5.347747 10 C s
283 4.976479 10 C s 164 4.226825 6 C px
Vector 164 Occ=0.000000D+00 E= 1.199033D+00
MO Center= 6.6D-01, 4.4D-01, 1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.390944 10 C s 134 -7.771079 5 C s
136 7.738273 5 C py 192 -7.622086 7 C s
138 -7.021767 5 C s 164 7.021108 6 C px
254 7.026968 9 C s 139 -6.188872 5 C px
196 6.079760 7 C s 80 -6.026391 3 C s
Vector 165 Occ=0.000000D+00 E= 1.224801D+00
MO Center= 1.2D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.656961 9 C s 80 5.439520 3 C s
76 -4.420551 3 C s 225 -4.427138 8 C s
196 -4.292424 7 C s 109 3.119337 4 O s
136 -3.134396 5 C py 284 2.983966 10 C px
138 2.963947 5 C s 51 -2.780113 2 C s
Vector 166 Occ=0.000000D+00 E= 1.236432D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.447134 6 C s 279 -4.101695 10 C s
192 -2.652873 7 C s 80 -2.315717 3 C s
136 -2.181937 5 C py 82 2.170741 3 C py
81 1.997134 3 C px 51 1.771684 2 C s
165 -1.698349 6 C py 164 1.644669 6 C px
Vector 167 Occ=0.000000D+00 E= 1.243005D+00
MO Center= 2.7D-01, 4.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.501136 5 C s 192 13.405839 7 C s
163 -13.287819 6 C s 279 -11.334126 10 C s
250 10.545394 9 C s 135 9.315013 5 C px
221 -8.598419 8 C s 281 -7.666727 10 C py
252 6.134720 9 C py 164 -5.987014 6 C px
Vector 168 Occ=0.000000D+00 E= 1.251977D+00
MO Center= 1.5D-01, 3.0D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.003388 6 C s 134 -9.738518 5 C s
167 9.750510 6 C s 51 -8.061916 2 C s
139 -7.946329 5 C px 221 7.607616 8 C s
47 -7.448086 2 C s 168 7.428701 6 C px
80 -6.490868 3 C s 254 6.480505 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263382D+00
MO Center= -5.1D-01, 3.8D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.938891 5 C px 80 6.193137 3 C s
134 -5.061672 5 C s 279 5.052121 10 C s
284 4.908866 10 C px 250 -4.843852 9 C s
167 -4.526760 6 C s 254 -4.483385 9 C s
285 -4.154114 10 C py 255 3.931275 9 C px
Vector 170 Occ=0.000000D+00 E= 1.276778D+00
MO Center= 6.9D-01, 3.4D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.513346 10 C s 76 -10.821060 3 C s
135 -10.720658 5 C px 51 -9.242537 2 C s
221 7.721468 8 C s 139 -6.952166 5 C px
254 6.329493 9 C s 77 -6.043258 3 C px
82 -5.772655 3 C py 134 -5.463207 5 C s
Vector 171 Occ=0.000000D+00 E= 1.289040D+00
MO Center= -1.1D-01, 2.2D-01, 3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.985603 10 C s 134 -14.958480 5 C s
250 -12.040898 9 C s 221 9.643587 8 C s
163 9.107882 6 C s 192 -8.904219 7 C s
281 7.936054 10 C py 135 -7.742340 5 C px
196 6.950574 7 C s 47 -5.350329 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297304D+00
MO Center= -1.0D+00, 3.8D-01, 4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.656851 2 C s 105 -5.644204 4 O s
134 -5.646401 5 C s 51 -5.021023 2 C s
78 4.473115 3 C py 80 3.638583 3 C s
254 -3.187638 9 C s 192 -3.084123 7 C s
76 -2.905724 3 C s 6 -2.805838 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315302D+00
MO Center= 1.7D-01, 6.6D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.986894 2 C s 250 -9.792641 9 C s
167 -9.062285 6 C s 76 8.322309 3 C s
284 8.220169 10 C px 196 7.474041 7 C s
81 6.841820 3 C px 138 -6.462560 5 C s
279 6.269349 10 C s 134 -5.809737 5 C s
Vector 174 Occ=0.000000D+00 E= 1.315900D+00
MO Center= 5.9D-01, 2.6D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.721067 2 C s 47 10.422422 2 C s
279 -9.382156 10 C s 76 -9.190850 3 C s
225 -8.989542 8 C s 250 6.511965 9 C s
136 -6.027599 5 C py 168 5.868967 6 C px
78 5.183664 3 C py 80 4.820428 3 C s
Vector 175 Occ=0.000000D+00 E= 1.335223D+00
MO Center= 1.1D+00, 9.6D-02, -2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.217724 10 C s 192 -4.120070 7 C s
51 3.841150 2 C s 80 -3.692480 3 C s
283 -3.194550 10 C s 196 -2.900230 7 C s
284 -2.911072 10 C px 47 2.820251 2 C s
140 2.814378 5 C py 168 2.798974 6 C px
Vector 176 Occ=0.000000D+00 E= 1.346840D+00
MO Center= 8.4D-01, 1.2D+00, -2.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.017660 7 C s 279 -10.201038 10 C s
76 8.893714 3 C s 164 -7.783882 6 C px
135 7.661562 5 C px 134 -7.005128 5 C s
225 -7.004451 8 C s 196 -6.728701 7 C s
80 6.330136 3 C s 163 -5.250824 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358775D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.561463 5 C s 250 -8.263601 9 C s
227 6.893912 8 C py 167 -6.531860 6 C s
80 -6.097792 3 C s 197 -6.117902 7 C px
168 -5.944252 6 C px 254 5.605758 9 C s
223 -5.027127 8 C py 225 4.705470 8 C s
Vector 178 Occ=0.000000D+00 E= 1.365914D+00
MO Center= 6.0D-01, 3.6D-01, 1.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.616447 7 C s 279 -7.453774 10 C s
227 7.398763 8 C py 167 -7.103926 6 C s
255 6.331584 9 C px 251 -6.223114 9 C px
223 -5.737003 8 C py 168 -5.702572 6 C px
47 -5.249984 2 C s 105 4.837262 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384317D+00
MO Center= 2.6D-01, 5.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.776338 3 C s 51 -13.101065 2 C s
225 11.810043 8 C s 134 -11.306525 5 C s
135 9.741788 5 C px 168 -8.971033 6 C px
163 -8.862697 6 C s 77 8.054987 3 C px
221 6.365015 8 C s 192 -5.691882 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396032D+00
MO Center= -4.3D-01, 7.5D-02, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.023323 2 C s 82 5.130118 3 C py
250 -4.773835 9 C s 280 4.744433 10 C px
163 4.683675 6 C s 135 -4.334725 5 C px
78 4.041105 3 C py 136 -3.793136 5 C py
81 3.548934 3 C px 221 3.507570 8 C s
Vector 181 Occ=0.000000D+00 E= 1.402142D+00
MO Center= -2.4D-01, 6.6D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.286533 3 C s 254 6.073303 9 C s
136 -5.660549 5 C py 196 -5.646838 7 C s
47 5.589361 2 C s 81 -5.516395 3 C px
51 -5.280363 2 C s 167 5.293466 6 C s
163 4.914656 6 C s 78 4.224756 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420121D+00
MO Center= 4.0D-01, 1.6D-02, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.962357 2 C s 192 -5.479121 7 C s
134 -5.332098 5 C s 77 3.107414 3 C px
225 2.945239 8 C s 135 2.828092 5 C px
138 2.532756 5 C s 283 -2.524249 10 C s
6 -2.425986 1 Cl s 254 -2.418772 9 C s
Vector 183 Occ=0.000000D+00 E= 1.438891D+00
MO Center= 1.1D+00, 7.9D-02, 2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.495168 9 C s 280 -7.397187 10 C px
251 -6.254765 9 C px 196 5.385573 7 C s
279 -4.754719 10 C s 225 -4.713386 8 C s
136 4.174628 5 C py 138 -3.613713 5 C s
168 -3.487239 6 C px 283 3.358124 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456636D+00
MO Center= 6.5D-01, 4.0D-01, -2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.326199 5 C s 279 -10.529537 10 C s
163 -9.138634 6 C s 105 -9.030579 4 O s
76 8.427484 3 C s 168 -4.997186 6 C px
283 4.873196 10 C s 80 -4.783020 3 C s
280 -4.701681 10 C px 221 4.626730 8 C s
Vector 185 Occ=0.000000D+00 E= 1.465022D+00
MO Center= -4.6D-02, -1.3D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.149400 3 C s 254 -7.876924 9 C s
250 7.503044 9 C s 284 7.209586 10 C px
192 6.215556 7 C s 280 -6.052028 10 C px
225 -5.465613 8 C s 255 5.424442 9 C px
139 5.025993 5 C px 283 4.853256 10 C s
Vector 186 Occ=0.000000D+00 E= 1.469993D+00
MO Center= 1.0D+00, 1.5D-01, -2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.857685 10 C s 134 -10.567091 5 C s
254 -7.956701 9 C s 225 7.147638 8 C s
80 6.348959 3 C s 163 -6.178357 6 C s
139 6.053250 5 C px 283 -5.457616 10 C s
192 4.884301 7 C s 138 4.486466 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485806D+00
MO Center= 9.8D-01, 5.6D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.768331 10 C s 225 7.465926 8 C s
250 -6.602811 9 C s 134 -6.124651 5 C s
283 -5.215657 10 C s 136 5.055546 5 C py
76 -4.881372 3 C s 256 -4.739345 9 C py
51 4.569323 2 C s 196 -4.363339 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498401D+00
MO Center= 1.1D+00, 1.2D-01, -9.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.694841 7 C s 225 -7.320729 8 C s
76 6.823190 3 C s 250 -6.090358 9 C s
284 5.996410 10 C px 51 5.545986 2 C s
105 4.901524 4 O s 77 4.711553 3 C px
254 -4.118261 9 C s 279 4.082265 10 C s
Vector 189 Occ=0.000000D+00 E= 1.504364D+00
MO Center= 9.5D-01, -3.5D-01, -4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.019990 10 C s 250 -8.884323 9 C s
80 -7.354472 3 C s 134 -7.380715 5 C s
192 7.183191 7 C s 76 6.203386 3 C s
275 -4.656504 10 C s 254 4.548838 9 C s
138 -4.224923 5 C s 47 3.899976 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509562D+00
MO Center= 1.4D+00, 7.5D-01, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.330385 9 C s 192 -7.705690 7 C s
221 -6.057512 8 C s 223 5.219700 8 C py
279 4.408408 10 C s 252 4.075967 9 C py
134 3.173250 5 C s 196 3.120709 7 C s
227 -2.895612 8 C py 283 -2.637550 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516437D+00
MO Center= 1.2D+00, 1.5D-01, -5.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.174432 5 C s 250 -10.600352 9 C s
80 -9.746873 3 C s 139 -8.367924 5 C px
254 8.079519 9 C s 280 7.935167 10 C px
279 6.346709 10 C s 251 6.184696 9 C px
285 4.626555 10 C py 167 4.536132 6 C s
Vector 192 Occ=0.000000D+00 E= 1.525137D+00
MO Center= 1.3D+00, 5.2D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.972642 9 C s 221 -11.919644 8 C s
163 10.274887 6 C s 252 8.210382 9 C py
136 -7.625786 5 C py 223 7.472891 8 C py
76 7.096278 3 C s 227 -7.085372 8 C py
283 -6.899202 10 C s 255 -6.642216 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545312D+00
MO Center= 1.9D+00, 1.2D+00, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.520542 8 C s 250 6.968968 9 C s
139 6.715083 5 C px 134 -6.249837 5 C s
167 -5.835643 6 C s 51 5.064002 2 C s
221 -4.811359 8 C s 227 3.938263 8 C py
80 3.744281 3 C s 82 3.719582 3 C py
Vector 194 Occ=0.000000D+00 E= 1.547340D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.410409 5 C s 192 -7.840558 7 C s
80 6.193826 3 C s 163 -6.157618 6 C s
255 5.968404 9 C px 225 -4.797818 8 C s
221 4.738243 8 C s 51 -4.271874 2 C s
283 4.201078 10 C s 222 -3.801683 8 C px
Vector 195 Occ=0.000000D+00 E= 1.562047D+00
MO Center= 4.2D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.416425 5 C py 163 -6.883372 6 C s
165 6.347407 6 C py 164 6.264294 6 C px
196 6.251716 7 C s 135 6.139202 5 C px
51 5.964839 2 C s 167 -5.866833 6 C s
134 5.833049 5 C s 105 5.576894 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574902D+00
MO Center= 1.3D+00, 3.6D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.789158 10 C s 136 6.625828 5 C py
221 6.542941 8 C s 192 -6.203334 7 C s
250 -5.661417 9 C s 252 -4.349754 9 C py
164 3.826030 6 C px 223 -3.631504 8 C py
281 3.365882 10 C py 255 3.216849 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581258D+00
MO Center= 1.3D+00, 5.5D-02, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.638600 8 C s 80 -9.167110 3 C s
254 7.596053 9 C s 138 -6.778706 5 C s
169 -6.423016 6 C py 196 6.118858 7 C s
192 -5.275806 7 C s 197 -4.995266 7 C px
139 -4.924412 5 C px 227 4.548123 8 C py
Vector 198 Occ=0.000000D+00 E= 1.599651D+00
MO Center= -5.2D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.223798 2 C s 283 -7.113246 10 C s
225 6.483914 8 C s 254 -6.308101 9 C s
196 6.096070 7 C s 250 -5.370260 9 C s
136 -5.325456 5 C py 280 5.120705 10 C px
227 -4.810731 8 C py 221 -4.711063 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626832D+00
MO Center= 1.5D-01, 4.7D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.868915 5 C py 279 8.861718 10 C s
163 -8.507674 6 C s 192 7.998819 7 C s
168 -6.778625 6 C px 281 6.712060 10 C py
196 6.673387 7 C s 76 6.419269 3 C s
165 5.338718 6 C py 254 -4.710625 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635653D+00
MO Center= 1.1D+00, 4.2D-01, -8.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.446406 7 C s 134 13.053404 5 C s
279 -11.596194 10 C s 163 -10.097518 6 C s
221 -9.941133 8 C s 250 9.902625 9 C s
47 -6.713748 2 C s 281 -5.073946 10 C py
136 -4.589317 5 C py 222 4.491429 8 C px
Vector 201 Occ=0.000000D+00 E= 1.656238D+00
MO Center= 1.0D-01, 6.8D-02, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.183918 8 C s 47 8.775098 2 C s
163 -6.741366 6 C s 168 -6.497423 6 C px
51 -6.070651 2 C s 134 5.193748 5 C s
165 4.884847 6 C py 136 4.747841 5 C py
135 4.035358 5 C px 43 -3.997106 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675471D+00
MO Center= -1.7D-01, -2.2D-01, 7.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.662700 2 C s 134 16.672131 5 C s
80 -16.392735 3 C s 279 -15.425992 10 C s
254 11.668791 9 C s 76 -11.128730 3 C s
47 9.595360 2 C s 163 -8.583107 6 C s
138 -8.265488 5 C s 284 -7.102067 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688280D+00
MO Center= 1.4D+00, 3.8D-01, -2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.357794 8 C s 196 -15.615868 7 C s
221 -11.553523 8 C s 138 8.082155 5 C s
192 7.645729 7 C s 283 -7.642335 10 C s
226 -7.166462 8 C px 134 -6.691350 5 C s
250 6.043964 9 C s 284 -5.682056 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695811D+00
MO Center= 1.9D+00, 5.2D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.111009 8 C s 221 -17.553364 8 C s
192 16.220731 7 C s 250 14.801415 9 C s
196 -14.590611 7 C s 279 -12.593437 10 C s
138 11.106834 5 C s 283 -10.046611 10 C s
51 -9.392494 2 C s 163 -9.194196 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704317D+00
MO Center= 1.1D+00, 8.4D-01, 6.6D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.426793 9 C s 163 18.940717 6 C s
51 18.436562 2 C s 139 14.174168 5 C px
192 -12.585550 7 C s 196 11.547643 7 C s
225 10.577202 8 C s 140 -10.033229 5 C py
283 -9.748428 10 C s 167 -9.311676 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708677D+00
MO Center= 8.3D-01, -5.9D-01, 4.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.543913 7 C s 279 -16.780543 10 C s
51 -14.154505 2 C s 250 12.983976 9 C s
134 9.556482 5 C s 254 -8.493432 9 C s
163 -8.261252 6 C s 140 -7.850084 5 C py
168 -7.186126 6 C px 221 -5.963015 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746790D+00
MO Center= 1.7D-02, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.061817 7 C s 76 7.801793 3 C s
134 -7.830565 5 C s 138 -6.843167 5 C s
47 -6.553256 2 C s 163 6.253822 6 C s
72 -4.295067 3 C s 225 -4.165380 8 C s
139 -4.140238 5 C px 80 -4.101608 3 C s
Vector 208 Occ=0.000000D+00 E= 1.780512D+00
MO Center= 6.8D-01, 5.1D-01, 8.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.592996 3 C s 47 4.568849 2 C s
135 3.944117 5 C px 138 3.692852 5 C s
225 3.693465 8 C s 76 3.268010 3 C s
254 -2.834847 9 C s 285 -2.575839 10 C py
78 2.496265 3 C py 139 2.506834 5 C px
Vector 209 Occ=0.000000D+00 E= 1.815066D+00
MO Center= -7.5D-01, 3.2D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.969977 2 C s 51 -9.956683 2 C s
168 -7.268024 6 C px 135 5.870774 5 C px
77 5.746962 3 C px 80 5.116610 3 C s
134 -4.802506 5 C s 140 -4.692572 5 C py
225 4.641754 8 C s 255 4.535337 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852627D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.098983 6 C px 227 -8.427717 8 C py
167 7.793407 6 C s 197 7.335466 7 C px
134 -6.269148 5 C s 255 -5.885421 9 C px
51 5.373206 2 C s 165 -5.252647 6 C py
140 5.196436 5 C py 136 -5.078413 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870686D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.698574 5 C s 250 7.459630 9 C s
279 -7.253019 10 C s 163 -6.381582 6 C s
281 -5.048244 10 C py 76 -4.537508 3 C s
6 3.764087 1 Cl s 330 3.416234 14 H s
221 -3.080608 8 C s 235 -2.733012 8 C dxx
Vector 212 Occ=0.000000D+00 E= 1.894740D+00
MO Center= 1.9D-01, -2.8D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.401960 1 Cl s 227 5.872929 8 C py
197 -4.555767 7 C px 283 4.561383 10 C s
255 4.423058 9 C px 47 -3.841243 2 C s
168 -3.644498 6 C px 284 3.659207 10 C px
167 -3.240952 6 C s 51 -3.218769 2 C s
Vector 213 Occ=0.000000D+00 E= 1.919986D+00
MO Center= -7.3D-01, -1.2D-01, -7.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.109121 1 Cl s 225 -4.367615 8 C s
47 -3.748544 2 C s 22 -3.395752 1 Cl s
37 -3.252563 1 Cl dzz 139 -3.134125 5 C px
32 -3.112476 1 Cl dxx 35 -3.102679 1 Cl dyy
135 -2.814479 5 C px 167 2.453804 6 C s
Vector 214 Occ=0.000000D+00 E= 1.947645D+00
MO Center= 4.6D-01, 6.9D-01, 2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.446688 6 C s 227 -4.157362 8 C py
197 3.982328 7 C px 284 -3.366733 10 C px
255 -3.281342 9 C px 283 -3.270110 10 C s
340 3.207432 15 H s 51 -3.183038 2 C s
169 3.167226 6 C py 138 2.979684 5 C s
Vector 215 Occ=0.000000D+00 E= 1.969939D+00
MO Center= -5.9D-01, 3.4D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.265260 1 Cl s 279 7.208744 10 C s
250 -4.508200 9 C s 136 4.390088 5 C py
281 3.005854 10 C py 135 -2.842736 5 C px
47 -2.780396 2 C s 254 2.274070 9 C s
35 -2.243490 1 Cl dyy 22 -2.224983 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054335D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.972532 2 C s 6 -6.113568 1 Cl s
43 -4.602577 2 C s 90 3.865600 3 C dxx
105 -3.608626 4 O s 72 2.886500 3 C s
64 -2.806985 2 C dyy 148 -2.740138 5 C dxx
66 -2.653680 2 C dzz 22 2.627958 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.127298D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.206002 8 C s 135 4.252378 5 C px
223 -4.257786 8 C py 251 -3.955798 9 C px
280 -3.290515 10 C px 279 -3.216509 10 C s
294 3.214411 10 C dxy 136 3.177428 5 C py
252 -3.039670 9 C py 165 2.911416 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151787D+00
MO Center= 2.0D+00, 2.7D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.823332 9 C s 279 -4.794280 10 C s
265 4.270704 9 C dxy 294 3.641488 10 C dxy
236 3.616993 8 C dxy 51 3.573297 2 C s
223 3.104900 8 C py 254 2.412667 9 C s
136 -2.399837 5 C py 196 -2.308724 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188563D+00
MO Center= 5.3D-01, 1.2D+00, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.812028 7 C s 134 -3.271212 5 C s
207 -2.919397 7 C dxy 51 2.775267 2 C s
135 2.771068 5 C px 151 -2.576739 5 C dyy
225 -2.584262 8 C s 164 -2.428045 6 C px
254 -2.007280 9 C s 80 1.987921 3 C s
Vector 220 Occ=0.000000D+00 E= 2.200585D+00
MO Center= 9.0D-01, 9.4D-01, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.321280 8 C dyy 265 -4.661385 9 C dxy
207 4.094481 7 C dxy 279 4.072639 10 C s
178 3.957887 6 C dxy 294 -3.731217 10 C dxy
136 3.416100 5 C py 206 -3.324168 7 C dxx
130 -3.164760 5 C s 47 -3.109505 2 C s
Vector 221 Occ=0.000000D+00 E= 2.240213D+00
MO Center= 3.3D-01, 7.2D-01, 7.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.689246 3 C s 275 -5.449847 10 C s
134 -5.059179 5 C s 151 4.791216 5 C dyy
177 -4.555948 6 C dxx 130 4.167479 5 C s
149 -4.110311 5 C dxy 296 -3.648636 10 C dyy
196 -3.490823 7 C s 188 3.445942 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295813D+00
MO Center= -1.5D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.707595 16 H s 149 4.290370 5 C dxy
91 3.995472 3 C dxy 246 4.009197 9 C s
296 -3.935320 10 C dyy 293 -3.877328 10 C dxx
76 3.546355 3 C s 148 3.552017 5 C dxx
275 -3.511930 10 C s 267 3.426324 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396647D+00
MO Center= 3.1D-01, 2.7D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.360557 10 C dxy 350 -6.360292 16 H s
178 -5.026846 6 C dxy 148 -4.924492 5 C dxx
254 -4.727954 9 C s 296 4.655855 10 C dyy
284 4.510520 10 C px 320 -4.127962 13 H s
151 4.026989 5 C dyy 225 -4.037599 8 C s
Vector 224 Occ=0.000000D+00 E= 2.423684D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.593085 9 C s 51 -2.245740 2 C s
196 2.168321 7 C s 320 1.819081 13 H s
235 1.764433 8 C dxx 330 -1.772870 14 H s
148 1.695100 5 C dxx 17 1.652490 1 Cl py
77 -1.640095 3 C px 178 1.595262 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455442D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.364924 7 C s 225 -2.346932 8 C s
47 2.193329 2 C s 140 -2.176328 5 C py
284 2.107643 10 C px 255 2.087145 9 C px
178 -1.879165 6 C dxy 283 1.850881 10 C s
51 -1.736229 2 C s 22 1.714566 1 Cl s
Vector 226 Occ=0.000000D+00 E= 2.472488D+00
MO Center= 1.3D+00, 2.6D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.654702 15 H s 265 10.019617 9 C dxy
350 -8.478328 16 H s 294 8.138095 10 C dxy
267 -7.935375 9 C dyy 250 6.834137 9 C s
296 6.673810 10 C dyy 330 -6.560597 14 H s
235 6.349443 8 C dxx 246 -6.204760 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517130D+00
MO Center= -2.2D+00, -1.5D+00, -4.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.518790 3 C s 51 5.458812 2 C s
134 3.963507 5 C s 225 -2.922523 8 C s
81 2.477671 3 C px 47 2.218019 2 C s
168 2.169364 6 C px 82 2.100186 3 C py
196 -1.798026 7 C s 139 1.642013 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552334D+00
MO Center= -2.3D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.679046 3 C s 284 6.553739 10 C px
283 4.541151 10 C s 225 -4.438643 8 C s
168 -4.399158 6 C px 254 -4.383710 9 C s
255 4.102893 9 C px 279 4.058771 10 C s
196 3.897430 7 C s 227 3.713910 8 C py
Vector 229 Occ=0.000000D+00 E= 2.564313D+00
MO Center= -2.1D+00, -1.6D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.963382 2 C s 50 -1.715612 2 C pz
151 1.487631 5 C dyy 265 1.449702 9 C dxy
294 1.337627 10 C dxy 16 -1.241817 1 Cl px
225 1.235840 8 C s 78 1.222183 3 C py
105 1.221670 4 O s 17 -1.157529 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636797D+00
MO Center= -1.6D+00, -5.4D-01, 1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.527651 2 C s 149 -3.664813 5 C dxy
196 -3.189778 7 C s 250 -3.189529 9 C s
91 -3.084326 3 C dxy 82 2.997389 3 C py
81 2.922733 3 C px 134 2.533199 5 C s
296 -2.488786 10 C dyy 168 2.420695 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647722D+00
MO Center= -2.1D+00, -1.3D+00, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.654938 3 C s 284 3.919483 10 C px
105 3.861283 4 O s 254 -3.788626 9 C s
51 -3.747042 2 C s 255 3.500177 9 C px
285 -3.102096 10 C py 227 2.649633 8 C py
283 2.636661 10 C s 78 -2.600788 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675137D+00
MO Center= -1.4D+00, -3.2D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.155839 10 C s 196 4.197525 7 C s
149 -4.050174 5 C dxy 51 3.714217 2 C s
91 -3.609430 3 C dxy 138 -3.454557 5 C s
296 -3.405535 10 C dyy 250 -3.338687 9 C s
350 3.329477 16 H s 275 -3.287287 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732486D+00
MO Center= -1.6D+00, 8.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.601154 4 O s 78 -5.644818 3 C py
107 -4.479177 4 O py 47 -4.400885 2 C s
134 -4.364441 5 C s 51 -4.082430 2 C s
91 3.671441 3 C dxy 109 3.618080 4 O s
77 3.346101 3 C px 72 -3.139981 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801408D+00
MO Center= -1.0D+00, -8.2D-01, 7.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.983504 1 Cl s 105 -3.215822 4 O s
51 -2.737636 2 C s 225 2.724822 8 C s
134 2.592396 5 C s 196 -2.069703 7 C s
279 -1.639138 10 C s 78 1.581057 3 C py
22 1.473776 1 Cl s 138 1.426116 5 C s
Vector 235 Occ=0.000000D+00 E= 2.818938D+00
MO Center= 8.5D-01, -8.3D-02, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.179400 1 Cl s 51 -3.025009 2 C s
80 2.654368 3 C s 138 2.221877 5 C s
139 2.124247 5 C px 250 2.028980 9 C s
254 -1.959691 9 C s 47 -1.889353 2 C s
196 -1.806414 7 C s 279 -1.642329 10 C s
Vector 236 Occ=0.000000D+00 E= 2.915874D+00
MO Center= -1.9D-01, -4.9D-02, 3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.015221 3 C s 47 3.026067 2 C s
300 -2.868703 11 H s 196 -2.689068 7 C s
285 -2.564094 10 C py 76 -2.221649 3 C s
256 2.123896 9 C py 284 2.022957 10 C px
138 1.894513 5 C s 255 1.888885 9 C px
Vector 237 Occ=0.000000D+00 E= 2.965050D+00
MO Center= 2.2D+00, 2.5D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.162189 8 C pz 279 1.047174 10 C s
196 -0.893421 7 C s 216 -0.885573 8 C pz
352 -0.873496 16 H s 302 0.846669 11 H s
76 -0.835057 3 C s 135 -0.790507 5 C px
278 -0.756713 10 C pz 168 0.697965 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972494D+00
MO Center= 1.9D+00, 5.5D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.409466 2 C s 139 2.556446 5 C px
254 -2.289410 9 C s 82 2.054165 3 C py
81 1.686834 3 C px 283 -1.644503 10 C s
279 -1.596232 10 C s 83 -1.355263 3 C pz
227 -1.335688 8 C py 135 1.300117 5 C px
Vector 239 Occ=0.000000D+00 E= 2.987105D+00
MO Center= -1.5D-01, -3.9D-01, 4.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.363194 9 C s 310 3.908239 12 H s
51 3.825298 2 C s 80 -3.474871 3 C s
340 3.388418 15 H s 134 2.698088 5 C s
77 -2.531241 3 C px 284 -2.234563 10 C px
135 -2.119347 5 C px 48 2.079305 2 C px
Vector 240 Occ=0.000000D+00 E= 3.011330D+00
MO Center= 1.7D+00, 6.1D-02, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.871012 2 C s 254 -3.601830 9 C s
340 -3.089602 15 H s 330 -2.610514 14 H s
310 2.567680 12 H s 196 2.303914 7 C s
139 2.258431 5 C px 250 -1.974750 9 C s
252 -1.950146 9 C py 167 -1.672839 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034816D+00
MO Center= 7.0D-01, 2.4D-01, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.085519 2 C s 310 -2.461690 12 H s
81 1.987233 3 C px 139 1.664065 5 C px
163 1.579240 6 C s 135 -1.378767 5 C px
168 1.382398 6 C px 43 1.363211 2 C s
254 -1.244420 9 C s 83 -1.213786 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060190D+00
MO Center= 9.0D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.236840 2 C s 300 -3.899106 11 H s
76 -3.327816 3 C s 78 2.600185 3 C py
163 2.341909 6 C s 135 -2.100092 5 C px
48 1.851746 2 C px 350 1.705062 16 H s
136 -1.477868 5 C py 77 -1.460123 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091951D+00
MO Center= -8.7D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.604237 2 C s 279 2.489609 10 C s
47 -2.294419 2 C s 196 -2.058673 7 C s
134 -1.943859 5 C s 76 1.782098 3 C s
250 -1.737180 9 C s 78 -1.619147 3 C py
310 1.513744 12 H s 254 1.154775 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134023D+00
MO Center= 6.7D-01, 9.5D-01, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.805619 13 H s 350 -4.232543 16 H s
163 3.793553 6 C s 281 -3.375159 10 C py
159 -3.199825 6 C s 279 -3.144862 10 C s
196 3.096822 7 C s 250 3.027960 9 C s
165 -2.694877 6 C py 192 -2.518025 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149626D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.643804 5 C s 330 3.637120 14 H s
225 3.396641 8 C s 283 -3.234492 10 C s
51 3.167626 2 C s 76 -3.017751 3 C s
222 -3.016846 8 C px 163 -2.659802 6 C s
47 2.520126 2 C s 221 2.347886 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196472D+00
MO Center= 1.2D+00, 1.7D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.080060 2 C s 167 -3.860368 6 C s
135 3.742284 5 C px 47 3.565425 2 C s
221 3.494413 8 C s 139 3.439552 5 C px
254 -3.431749 9 C s 279 -3.197042 10 C s
196 3.101809 7 C s 105 -3.080067 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228552D+00
MO Center= 4.6D-01, 3.1D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.544110 3 C s 225 2.520986 8 C s
284 -2.431730 10 C px 167 1.858864 6 C s
283 -1.844454 10 C s 81 -1.803768 3 C px
149 1.648814 5 C dxy 227 -1.625199 8 C py
255 -1.531452 9 C px 80 -1.451978 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248010D+00
MO Center= 1.2D+00, 2.5D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.958959 2 C s 47 1.823773 2 C s
300 -1.634043 11 H s 284 -1.522717 10 C px
221 1.485814 8 C s 196 -1.419921 7 C s
168 1.254674 6 C px 80 -1.205977 3 C s
197 1.067235 7 C px 255 -1.031008 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270613D+00
MO Center= 7.0D-01, 6.2D-01, 3.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.497448 6 C s 168 3.193006 6 C px
196 -3.097476 7 C s 254 2.904623 9 C s
105 -2.599261 4 O s 284 -2.579536 10 C px
140 2.315045 5 C py 350 -2.069700 16 H s
296 1.891656 10 C dyy 255 -1.864602 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279991D+00
MO Center= 1.6D+00, 6.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.224277 6 C px 196 -2.112065 7 C s
51 1.733207 2 C s 254 1.579507 9 C s
140 1.284658 5 C py 167 1.223559 6 C s
284 -1.150392 10 C px 197 1.111236 7 C px
300 -1.052223 11 H s 255 -1.006297 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303838D+00
MO Center= 2.5D-02, 7.0D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.350393 4 O s 167 -2.767186 6 C s
80 2.689453 3 C s 254 -2.467080 9 C s
168 -2.447754 6 C px 279 2.414783 10 C s
140 -2.396824 5 C py 221 2.140985 8 C s
227 2.056312 8 C py 109 -2.039876 4 O s
Vector 252 Occ=0.000000D+00 E= 3.336300D+00
MO Center= -2.9D-01, -6.0D-02, 5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.906296 2 C s 51 2.505346 2 C s
310 2.500595 12 H s 225 2.453869 8 C s
48 2.256439 2 C px 139 1.933036 5 C px
105 -1.892402 4 O s 167 -1.883093 6 C s
300 -1.675059 11 H s 82 1.586458 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339596D+00
MO Center= 9.0D-02, 3.1D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.956742 4 O s 80 5.664013 3 C s
134 -3.225982 5 C s 284 2.976155 10 C px
254 -2.916122 9 C s 250 2.647128 9 C s
225 -2.396344 8 C s 47 -2.261509 2 C s
255 2.248139 9 C px 78 -2.135367 3 C py
Vector 254 Occ=0.000000D+00 E= 3.365107D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.291757 4 O s 51 4.560701 2 C s
134 3.934695 5 C s 279 -3.723577 10 C s
80 3.353457 3 C s 221 -3.038845 8 C s
163 -2.480017 6 C s 252 2.446516 9 C py
250 2.422849 9 C s 281 -2.332110 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383750D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.880345 5 C s 221 -6.568309 8 C s
279 -6.353618 10 C s 250 6.071030 9 C s
225 4.839466 8 C s 163 -4.661291 6 C s
281 -4.188978 10 C py 252 3.644557 9 C py
283 -3.338840 10 C s 135 3.141443 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419838D+00
MO Center= 1.0D+00, 7.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.489117 9 C s 105 -3.317766 4 O s
320 2.318368 13 H s 164 2.217983 6 C px
47 2.174760 2 C s 78 2.134738 3 C py
280 -2.035816 10 C px 279 -1.934998 10 C s
300 -1.915818 11 H s 169 -1.772602 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437894D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.522546 5 C s 300 -3.117882 11 H s
47 -3.000324 2 C s 43 2.493315 2 C s
225 2.164511 8 C s 51 -2.086492 2 C s
62 -1.916905 2 C dxy 105 -1.914846 4 O s
310 -1.751115 12 H s 283 -1.693629 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462842D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.022548 9 C s 76 -2.266655 3 C s
80 -1.801551 3 C s 134 1.799572 5 C s
283 -1.504769 10 C s 285 1.452981 10 C py
139 -1.401774 5 C px 246 -1.282629 9 C s
256 -1.256629 9 C py 284 -1.193910 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467432D+00
MO Center= 1.8D+00, 1.5D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.516319 9 C s 196 2.177585 7 C s
139 -1.871907 5 C px 80 -1.806940 3 C s
135 -1.749097 5 C px 246 -1.737452 9 C s
138 -1.675873 5 C s 136 1.524525 5 C py
76 -1.382291 3 C s 330 -1.381474 14 H s
Vector 260 Occ=0.000000D+00 E= 3.483818D+00
MO Center= 1.1D+00, 2.0D-01, -4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.879989 5 C px 255 1.849122 9 C px
167 -1.630421 6 C s 139 1.545854 5 C px
226 -1.530675 8 C px 196 -1.408311 7 C s
264 1.383227 9 C dxx 80 1.338365 3 C s
227 1.307863 8 C py 281 -1.310376 10 C py
Vector 261 Occ=0.000000D+00 E= 3.490024D+00
MO Center= 1.1D+00, 4.6D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.573435 8 C s 51 2.240644 2 C s
134 -2.166508 5 C s 105 -1.801945 4 O s
225 -1.584833 8 C s 340 -1.458573 15 H s
47 1.373959 2 C s 78 1.226956 3 C py
22 -1.036269 1 Cl s 279 1.037967 10 C s
Vector 262 Occ=0.000000D+00 E= 3.499104D+00
MO Center= -6.8D-01, -5.2D-01, 5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.186648 5 C s 250 3.491829 9 C s
51 -3.350023 2 C s 76 2.559349 3 C s
225 2.518993 8 C s 163 -2.465730 6 C s
105 -2.440233 4 O s 135 2.450623 5 C px
279 -2.331154 10 C s 281 -2.194965 10 C py
Vector 263 Occ=0.000000D+00 E= 3.509695D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.029695 9 C s 51 2.394002 2 C s
47 2.088130 2 C s 76 -2.057370 3 C s
251 -1.643828 9 C px 330 -1.579564 14 H s
80 -1.523061 3 C s 164 1.481390 6 C px
246 -1.442083 9 C s 222 1.378199 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541847D+00
MO Center= 6.1D-01, 4.3D-01, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.269322 9 C s 163 -2.480462 6 C s
76 2.368474 3 C s 80 -2.334732 3 C s
225 2.083801 8 C s 284 -1.966859 10 C px
105 -1.895029 4 O s 279 -1.858460 10 C s
280 -1.562423 10 C px 136 1.249752 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558860D+00
MO Center= 1.3D+00, 4.2D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.608328 6 C s 250 -3.973063 9 C s
279 3.565771 10 C s 138 -2.863860 5 C s
281 2.614515 10 C py 225 -2.366103 8 C s
135 -2.243177 5 C px 192 -1.976296 7 C s
254 1.942176 9 C s 196 1.914573 7 C s
Vector 266 Occ=0.000000D+00 E= 3.561235D+00
MO Center= 5.4D-01, 2.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.229992 5 C s 76 -2.158949 3 C s
78 2.147345 3 C py 80 2.124567 3 C s
279 -2.022297 10 C s 136 -1.910098 5 C py
281 -1.877032 10 C py 254 -1.550343 9 C s
285 -1.468456 10 C py 47 1.427979 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586568D+00
MO Center= 1.0D-01, 3.0D-02, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.929521 5 C s 51 2.573591 2 C s
78 2.101658 3 C py 136 -1.745774 5 C py
275 -1.654740 10 C s 192 -1.525096 7 C s
350 1.354731 16 H s 296 -1.311307 10 C dyy
76 -1.298423 3 C s 62 1.267890 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599251D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.892716 8 C s 134 3.739284 5 C s
279 3.659050 10 C s 221 -3.526478 8 C s
192 -2.725412 7 C s 256 2.670659 9 C py
252 2.250632 9 C py 149 -2.084417 5 C dxy
285 -2.031385 10 C py 76 -1.913727 3 C s
Vector 269 Occ=0.000000D+00 E= 3.619908D+00
MO Center= 9.1D-01, 2.2D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.286613 10 C s 134 -5.776730 5 C s
250 -4.882933 9 C s 275 -3.242035 10 C s
281 3.221376 10 C py 221 2.985875 8 C s
136 2.553889 5 C py 252 -2.475527 9 C py
340 -2.197582 15 H s 246 2.077692 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647891D+00
MO Center= 1.1D+00, 4.6D-01, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.041378 3 C s 221 5.990556 8 C s
192 -4.795016 7 C s 168 -4.051255 6 C px
254 -3.902885 9 C s 340 -3.518437 15 H s
135 3.455014 5 C px 252 -3.396710 9 C py
136 3.314522 5 C py 139 3.016412 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659023D+00
MO Center= 1.8D-01, 6.2D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.563838 2 C s 79 -1.343099 3 C pz
94 1.316816 3 C dyz 250 -1.316094 9 C s
167 -1.266387 6 C s 49 1.251392 2 C py
81 1.174361 3 C px 310 -1.153906 12 H s
64 1.132268 2 C dyy 284 1.110106 10 C px
Vector 272 Occ=0.000000D+00 E= 3.663901D+00
MO Center= 4.7D-01, 3.9D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.748667 10 C s 134 -4.387684 5 C s
250 -4.002532 9 C s 221 3.605951 8 C s
105 3.424922 4 O s 136 3.093453 5 C py
192 -3.047004 7 C s 254 -3.000221 9 C s
78 -2.613437 3 C py 139 2.470396 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671311D+00
MO Center= -3.1D-01, -2.7D-01, 4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.647089 9 C s 47 -5.939676 2 C s
279 -5.279752 10 C s 221 -4.196226 8 C s
51 4.173259 2 C s 192 4.148149 7 C s
80 -3.643922 3 C s 134 3.622694 5 C s
254 3.158913 9 C s 196 -2.829382 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678056D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.241440 9 C s 134 -5.090643 5 C s
80 4.907126 3 C s 139 4.096794 5 C px
138 3.282088 5 C s 225 3.242709 8 C s
163 2.705773 6 C s 283 -2.584654 10 C s
192 -2.428752 7 C s 164 -2.098288 6 C px
Vector 275 Occ=0.000000D+00 E= 3.694673D+00
MO Center= 5.1D-01, 3.0D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.269578 3 C s 250 5.073827 9 C s
279 -4.187035 10 C s 135 4.082553 5 C px
221 -3.347423 8 C s 163 -3.061068 6 C s
51 -2.759157 2 C s 280 -2.757211 10 C px
251 -2.123000 9 C px 77 1.832749 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731504D+00
MO Center= 1.5D+00, 3.3D-02, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.350295 10 C s 47 -3.378011 2 C s
80 -3.073556 3 C s 136 2.483216 5 C py
138 -2.454267 5 C s 78 -2.226534 3 C py
192 -2.174453 7 C s 134 -2.069929 5 C s
196 1.816999 7 C s 135 -1.783547 5 C px
Vector 277 Occ=0.000000D+00 E= 3.735417D+00
MO Center= 1.1D+00, 9.9D-02, -1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.107898 10 C s 136 5.408834 5 C py
134 -4.021707 5 C s 78 -3.588690 3 C py
105 3.023288 4 O s 47 -2.972083 2 C s
149 -2.395635 5 C dxy 163 -2.274541 6 C s
164 1.714848 6 C px 294 -1.720824 10 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750906D+00
MO Center= 1.1D+00, 2.2D-01, -2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.008427 10 C s 136 1.778105 5 C py
254 1.711576 9 C s 80 -1.647989 3 C s
310 -1.458664 12 H s 139 -1.425240 5 C px
134 1.283613 5 C s 192 -1.207911 7 C s
44 -1.157436 2 C px 47 -1.149490 2 C s
Vector 279 Occ=0.000000D+00 E= 3.769102D+00
MO Center= 3.6D-01, 1.2D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.932100 10 C s 250 -4.521213 9 C s
51 4.069591 2 C s 192 -3.933872 7 C s
136 3.495151 5 C py 138 -3.365701 5 C s
135 -3.066687 5 C px 196 3.028488 7 C s
80 -2.722772 3 C s 281 2.717113 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774189D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.936860 6 C s 192 -3.393045 7 C s
221 2.062202 8 C s 136 -1.975507 5 C py
134 -1.799136 5 C s 250 -1.519086 9 C s
51 1.312406 2 C s 94 -1.271178 3 C dyz
76 1.176860 3 C s 152 1.108388 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806526D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.438660 7 C s 254 -3.691648 9 C s
196 2.974744 7 C s 221 -2.372313 8 C s
77 -2.338905 3 C px 163 -2.236407 6 C s
340 -2.072025 15 H s 267 2.055452 9 C dyy
135 -1.913983 5 C px 227 -1.905713 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818349D+00
MO Center= 1.4D+00, 9.7D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.445463 7 C s 221 -4.211203 8 C s
279 -3.447893 10 C s 250 3.059596 9 C s
227 -3.005451 8 C py 255 -2.600435 9 C px
196 2.500098 7 C s 76 -2.449296 3 C s
136 -2.431768 5 C py 222 2.401768 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825935D+00
MO Center= 1.3D+00, 6.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.393373 6 C s 192 -7.059391 7 C s
250 -5.793853 9 C s 134 -5.582427 5 C s
221 4.688268 8 C s 136 -4.217353 5 C py
279 3.552701 10 C s 135 -3.391475 5 C px
165 -3.388119 6 C py 280 2.777655 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848282D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.956107 5 C s 192 6.690091 7 C s
221 -5.436367 8 C s 163 -5.184410 6 C s
227 3.679475 8 C py 279 -3.605695 10 C s
194 -3.083523 7 C py 223 -2.997134 8 C py
281 -3.000270 10 C py 168 -2.688548 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868797D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.110850 7 C s 163 -9.236662 6 C s
279 -9.202899 10 C s 221 -8.310391 8 C s
134 7.939945 5 C s 250 7.053701 9 C s
135 5.969460 5 C px 281 -4.268366 10 C py
194 -3.577362 7 C py 222 3.237773 8 C px
Vector 286 Occ=0.000000D+00 E= 3.874277D+00
MO Center= 3.1D-01, 4.8D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.981816 7 C s 279 -8.531317 10 C s
51 7.399399 2 C s 250 6.920000 9 C s
221 -5.657982 8 C s 225 -5.565023 8 C s
163 -5.322171 6 C s 134 4.533440 5 C s
135 4.110535 5 C px 164 -3.464165 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915855D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.439488 8 C s 76 4.384862 3 C s
135 4.058770 5 C px 254 -3.765989 9 C s
192 3.652512 7 C s 250 3.455930 9 C s
163 -2.980947 6 C s 275 2.915652 10 C s
279 -2.905550 10 C s 77 2.778062 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928248D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.703336 8 C s 163 -3.577687 6 C s
135 3.464688 5 C px 192 3.079808 7 C s
196 3.013865 7 C s 51 2.956603 2 C s
254 -2.837295 9 C s 76 2.806932 3 C s
279 -2.783662 10 C s 250 2.642832 9 C s
Vector 289 Occ=0.000000D+00 E= 3.951012D+00
MO Center= 9.6D-01, 5.4D-01, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.203868 7 C s 163 -4.148701 6 C s
192 3.097856 7 C s 254 -3.111031 9 C s
76 2.764806 3 C s 47 -2.391940 2 C s
236 -2.130942 8 C dxy 225 -2.100554 8 C s
105 2.041228 4 O s 340 2.032311 15 H s
Vector 290 Occ=0.000000D+00 E= 4.001241D+00
MO Center= 6.5D-01, 3.5D-01, 5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.681319 10 C dyy 350 -4.249061 16 H s
135 -3.680231 5 C px 149 3.257291 5 C dxy
51 -3.098748 2 C s 225 -3.063604 8 C s
340 2.883066 15 H s 265 2.768816 9 C dxy
91 2.719411 3 C dxy 267 -2.495216 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019784D+00
MO Center= 9.3D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.058706 8 C s 168 -3.937610 6 C px
196 3.910222 7 C s 265 3.918070 9 C dxy
279 -3.780918 10 C s 294 3.655325 10 C dxy
135 3.635285 5 C px 350 -3.447168 16 H s
340 3.237510 15 H s 134 2.976723 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056254D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.409431 3 C px 105 2.228226 4 O s
254 -2.190488 9 C s 135 2.025917 5 C px
167 -2.015993 6 C s 139 1.971273 5 C px
80 1.920643 3 C s 255 1.531821 9 C px
284 1.511230 10 C px 81 1.428669 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102679D+00
MO Center= 2.0D+00, -4.4D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.905970 3 C s 192 2.827785 7 C s
294 -2.775563 10 C dxy 265 -2.113416 9 C dxy
254 -1.890106 9 C s 51 -1.873673 2 C s
284 1.870804 10 C px 138 1.846443 5 C s
151 -1.786914 5 C dyy 163 -1.743019 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117286D+00
MO Center= 1.1D+00, 2.9D-02, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.380946 9 C dxy 196 3.160831 7 C s
168 -2.602854 6 C px 294 2.531891 10 C dxy
254 -2.490007 9 C s 167 -2.340843 6 C s
284 2.156061 10 C px 178 -2.061725 6 C dxy
340 1.912046 15 H s 140 -1.887640 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124769D+00
MO Center= 1.3D+00, 3.3D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.466127 8 C py 283 3.974194 10 C s
168 -3.951880 6 C px 136 3.689313 5 C py
294 -3.567309 10 C dxy 149 3.333822 5 C dxy
197 -3.305313 7 C px 255 3.298773 9 C px
51 -3.161590 2 C s 284 3.091135 10 C px
Vector 296 Occ=0.000000D+00 E= 4.150096D+00
MO Center= 6.6D-01, -3.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.434092 9 C s 80 3.338299 3 C s
134 -2.966694 5 C s 76 2.830132 3 C s
51 -2.742327 2 C s 138 1.598585 5 C s
77 1.551606 3 C px 265 1.475167 9 C dxy
140 -1.441447 5 C py 284 1.366396 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158960D+00
MO Center= 2.0D+00, -4.0D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.757874 3 C s 80 1.753697 3 C s
254 -1.524589 9 C s 250 1.280522 9 C s
192 1.270274 7 C s 134 -1.169980 5 C s
51 -1.150000 2 C s 284 1.045354 10 C px
225 -0.994843 8 C s 163 -0.801881 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170744D+00
MO Center= 1.0D+00, 1.9D+00, 3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.820811 3 C s 254 -1.736122 9 C s
51 -1.311150 2 C s 192 1.315303 7 C s
168 -1.289200 6 C px 76 1.264437 3 C s
221 -1.270702 8 C s 139 1.164264 5 C px
225 1.049912 8 C s 135 1.028466 5 C px
Vector 299 Occ=0.000000D+00 E= 4.190922D+00
MO Center= -5.2D-01, -1.2D-01, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.777494 5 C s 279 -5.777739 10 C s
51 4.527993 2 C s 76 -3.951943 3 C s
163 -2.622363 6 C s 281 -2.320253 10 C py
275 2.270297 10 C s 192 2.155491 7 C s
130 -2.081591 5 C s 80 -1.776878 3 C s
Vector 300 Occ=0.000000D+00 E= 4.222846D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.459392 5 C s 279 -3.391785 10 C s
76 -2.620080 3 C s 192 2.323776 7 C s
275 1.882070 10 C s 130 -1.756731 5 C s
221 -1.750940 8 C s 250 1.630418 9 C s
91 1.596210 3 C dxy 136 -1.464790 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235322D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.887967 2 C s 196 -3.788189 7 C s
221 -3.703052 8 C s 330 -3.571354 14 H s
235 3.477314 8 C dxx 217 3.146970 8 C s
149 -2.522350 5 C dxy 279 2.501650 10 C s
225 2.173034 8 C s 267 -2.035873 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245883D+00
MO Center= 7.4D-01, -1.2D-01, 9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.026827 8 C s 192 4.689706 7 C s
250 4.445960 9 C s 225 3.728004 8 C s
340 3.724202 15 H s 246 -3.521229 9 C s
267 -3.147969 9 C dyy 51 -3.091084 2 C s
279 -2.620949 10 C s 163 -2.456886 6 C s
Vector 303 Occ=0.000000D+00 E= 4.249023D+00
MO Center= 9.9D-01, 5.0D-01, -6.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.335169 6 C s 149 3.287941 5 C dxy
254 -2.989049 9 C s 178 2.661354 6 C dxy
80 2.513023 3 C s 136 -2.517372 5 C py
320 2.509124 13 H s 265 -2.415367 9 C dxy
279 -2.311848 10 C s 330 -2.301895 14 H s
Vector 304 Occ=0.000000D+00 E= 4.272365D+00
MO Center= 7.1D-01, 7.7D-02, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.453981 13 H s 163 3.075268 6 C s
180 -2.696095 6 C dyy 159 -2.653819 6 C s
51 2.601225 2 C s 148 2.512670 5 C dxx
76 -2.486734 3 C s 178 2.425089 6 C dxy
47 2.394481 2 C s 265 2.178865 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291174D+00
MO Center= 8.9D-01, 1.7D-01, 6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.424203 10 C s 134 7.935122 5 C s
250 6.046149 9 C s 163 -3.681108 6 C s
51 -3.616576 2 C s 130 -3.339924 5 C s
139 -2.933789 5 C px 296 2.801226 10 C dyy
148 -2.761310 5 C dxx 221 -2.615361 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333501D+00
MO Center= -7.4D-02, -5.0D-01, 6.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.205536 10 C s 250 -3.748344 9 C s
47 2.616415 2 C s 51 2.557857 2 C s
221 2.545819 8 C s 254 2.508026 9 C s
225 -2.199269 8 C s 275 -2.184311 10 C s
296 -2.161399 10 C dyy 350 2.045934 16 H s
Vector 307 Occ=0.000000D+00 E= 4.351005D+00
MO Center= 1.5D+00, 4.2D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.248292 9 C s 279 -6.091887 10 C s
192 3.632656 7 C s 196 -3.397693 7 C s
148 3.241707 5 C dxx 221 -3.020972 8 C s
164 -2.797058 6 C px 320 2.604822 13 H s
251 -2.513519 9 C px 168 2.467685 6 C px
Vector 308 Occ=0.000000D+00 E= 4.368298D+00
MO Center= 9.8D-01, 1.8D-01, 4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.452258 8 C s 250 5.951720 9 C s
279 -4.971919 10 C s 196 -4.841658 7 C s
350 -4.676002 16 H s 192 4.642265 7 C s
275 4.175524 10 C s 296 3.846024 10 C dyy
159 3.690208 6 C s 246 -3.667572 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423629D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.476322 8 C s 250 -4.785559 9 C s
223 -4.514672 8 C py 252 -4.207859 9 C py
283 3.089712 10 C s 225 -3.047765 8 C s
227 2.971192 8 C py 265 2.974623 9 C dxy
281 2.942949 10 C py 255 2.886787 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487694D+00
MO Center= 1.5D+00, -2.9D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.716443 9 C s 196 3.584165 7 C s
246 -3.383947 9 C s 238 2.843337 8 C dyy
275 2.843211 10 C s 264 -2.724240 9 C dxx
134 -2.632120 5 C s 254 -2.642688 9 C s
280 -2.431944 10 C px 217 2.340923 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520680D+00
MO Center= 1.4D+00, 5.0D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.175129 5 C py 280 -6.049737 10 C px
223 -4.991182 8 C py 227 5.003471 8 C py
163 -4.646514 6 C s 164 4.364374 6 C px
168 -4.369201 6 C px 251 -4.343344 9 C px
165 4.243178 6 C py 197 -3.907301 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547931D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.480291 10 C dxy 350 -6.479531 16 H s
265 5.923938 9 C dxy 340 5.776228 15 H s
196 -5.004511 7 C s 279 4.901944 10 C s
254 4.483794 9 C s 296 4.419678 10 C dyy
192 4.264093 7 C s 250 -3.604309 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627932D+00
MO Center= 1.1D+00, 3.9D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.066339 5 C s 151 -5.562930 5 C dyy
340 5.230466 15 H s 246 -4.515019 9 C s
163 -4.268707 6 C s 267 -4.192613 9 C dyy
130 -4.140248 5 C s 275 4.071150 10 C s
178 3.978111 6 C dxy 293 3.906628 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709205D+00
MO Center= -2.0D+00, -1.5D+00, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.682977 1 Cl s 51 -6.490840 2 C s
5 6.133521 1 Cl s 32 -4.384788 1 Cl dxx
35 -4.347832 1 Cl dyy 37 -4.333942 1 Cl dzz
4 -3.584370 1 Cl s 26 -3.046150 1 Cl dxx
29 -3.053267 1 Cl dyy 31 -3.050361 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.717304D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.535120 3 C s 51 4.872753 2 C s
80 -4.651442 3 C s 178 4.015168 6 C dxy
320 3.914669 13 H s 330 -3.932898 14 H s
254 3.810805 9 C s 163 -3.759002 6 C s
148 3.727429 5 C dxx 225 -3.445635 8 C s
Vector 316 Occ=0.000000D+00 E= 4.842217D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.338373 5 C px 250 3.203964 9 C s
80 2.844795 3 C s 320 2.736669 13 H s
138 2.652931 5 C s 178 2.633985 6 C dxy
163 -2.280546 6 C s 254 -2.158500 9 C s
196 -1.954941 7 C s 225 1.801094 8 C s
Vector 317 Occ=0.000000D+00 E= 4.865287D+00
MO Center= -2.6D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.916488 2 C s 279 2.874446 10 C s
294 2.477351 10 C dxy 350 -2.367147 16 H s
167 -2.315725 6 C s 192 -2.193003 7 C s
330 2.160905 14 H s 163 2.025924 6 C s
22 -1.929211 1 Cl s 81 1.787210 3 C px
Vector 318 Occ=0.000000D+00 E= 4.990315D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.706019 2 C s 134 -3.187606 5 C s
178 -2.614083 6 C dxy 139 2.597881 5 C px
151 2.449428 5 C dyy 254 -2.157799 9 C s
167 -2.056338 6 C s 225 2.046844 8 C s
279 1.978151 10 C s 221 1.856470 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111910D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.913690 5 C s 80 3.820291 3 C s
139 3.588357 5 C px 225 3.378703 8 C s
196 -3.299884 7 C s 254 -2.384301 9 C s
51 -2.151663 2 C s 131 -1.914414 5 C px
285 -1.576851 10 C py 169 1.432970 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210590D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.359195 5 C px 83 -1.346590 3 C pz
51 1.256320 2 C s 80 1.177161 3 C s
91 1.176145 3 C dxy 53 1.105761 2 C py
81 1.071837 3 C px 104 1.042093 4 O pz
57 0.923287 2 C dxz 196 -0.915103 7 C s
Vector 321 Occ=0.000000D+00 E= 5.227038D+00
MO Center= 6.9D-01, 1.5D+00, -3.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.667489 8 C s 168 2.539895 6 C px
254 2.269191 9 C s 140 1.909863 5 C py
226 1.812702 8 C px 167 1.734516 6 C s
189 -1.363495 7 C px 80 -1.330792 3 C s
322 1.296689 13 H s 196 -1.196014 7 C s
Vector 322 Occ=0.000000D+00 E= 5.243425D+00
MO Center= 2.2D+00, 2.7D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.892887 5 C dxy 267 1.799467 9 C dyy
350 1.575151 16 H s 161 1.447489 6 C py
217 -1.444368 8 C s 132 1.401538 5 C py
218 1.375478 8 C px 246 1.357789 9 C s
277 1.348599 10 C py 294 -1.301515 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262951D+00
MO Center= -7.0D-01, 7.3D-01, 5.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.062489 2 C s 225 1.817116 8 C s
283 -1.611919 10 C s 149 -1.361444 5 C dxy
80 -1.297226 3 C s 280 1.298349 10 C px
250 -1.231705 9 C s 91 -1.221974 3 C dxy
136 -1.188172 5 C py 284 -1.131481 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321951D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.274619 9 C dxy 294 3.237485 10 C dxy
296 2.841825 10 C dyy 340 2.655539 15 H s
350 -2.661779 16 H s 267 -2.525848 9 C dyy
246 -2.400691 9 C s 275 2.353166 10 C s
76 -2.103833 3 C s 196 -2.033371 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375543D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.801886 5 C dxy 276 -2.424321 10 C px
227 2.362791 8 C py 51 -2.349725 2 C s
219 -2.185008 8 C py 247 -2.184612 9 C px
132 2.112905 5 C py 283 2.088574 10 C s
236 1.970196 8 C dxy 255 1.834070 9 C px
Vector 326 Occ=0.000000D+00 E= 5.553054D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.648432 5 C dxy 47 -3.197743 2 C s
135 -3.071083 5 C px 77 -2.939193 3 C px
167 -2.571485 6 C s 51 2.122339 2 C s
196 2.117643 7 C s 138 -2.006144 5 C s
296 1.973151 10 C dyy 91 1.914253 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381885D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.538614 3 C dxy 73 2.078476 3 C px
74 -1.971016 3 C py 103 -1.876927 4 O py
151 1.883697 5 C dyy 163 1.824510 6 C s
294 1.702605 10 C dxy 72 -1.515526 3 C s
93 -1.500248 3 C dyy 102 1.468962 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958337D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.534735 2 C s 196 1.381151 7 C s
225 -1.312502 8 C s 284 1.294843 10 C px
115 1.264636 4 O dxz 167 -1.070075 6 C s
117 0.862768 4 O dyz 138 -0.802574 5 C s
283 0.780176 10 C s 255 0.738184 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023569D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.835834 2 C s 139 1.310584 5 C px
91 -1.300857 3 C dxy 196 -1.241615 7 C s
138 1.124249 5 C s 47 -1.076441 2 C s
283 -1.070510 10 C s 80 1.039515 3 C s
254 -1.029549 9 C s 225 1.019602 8 C s
Vector 330 Occ=0.000000D+00 E= 7.193886D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.418539 4 O dyz 115 -1.161778 4 O dxz
123 -1.047463 4 O dyz 134 -0.861729 5 C s
121 0.853992 4 O dxz 136 0.810400 5 C py
94 -0.661965 3 C dyz 279 0.574889 10 C s
92 0.549993 3 C dxz 135 0.549684 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409307D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.591414 5 C dxy 80 1.363327 3 C s
91 1.326149 3 C dxy 279 -1.264148 10 C s
93 1.235990 3 C dyy 138 1.220269 5 C s
105 -1.141241 4 O s 47 1.124476 2 C s
106 -1.116721 4 O px 78 1.091413 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463816D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.321942 4 O s 134 -3.047377 5 C s
47 -2.920735 2 C s 78 -2.888582 3 C py
279 2.847981 10 C s 90 -2.503672 3 C dxx
51 -2.466161 2 C s 107 -2.412976 4 O py
93 -2.161488 3 C dyy 76 1.908335 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747463D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.569830 9 C s 275 3.252254 10 C s
217 3.000056 8 C s 130 2.773149 5 C s
159 2.504275 6 C s 188 2.456627 7 C s
279 2.348194 10 C s 250 2.282972 9 C s
80 -2.202263 3 C s 134 2.203859 5 C s
Vector 334 Occ=0.000000D+00 E= 8.870206D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.427433 7 C s 275 -3.526190 10 C s
159 3.292441 6 C s 163 2.970795 6 C s
250 -2.752808 9 C s 246 -2.510459 9 C s
192 2.218500 7 C s 279 -1.945680 10 C s
200 -1.791980 7 C dxx 205 -1.796441 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873415D+00
MO Center= 7.9D-01, 3.6D-01, 2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.157036 5 C s 47 3.922199 2 C s
134 -3.239515 5 C s 217 3.018424 8 C s
221 2.770923 8 C s 76 -2.693432 3 C s
43 2.330483 2 C s 246 2.214383 9 C s
72 -2.034362 3 C s 159 -1.998611 6 C s
Vector 336 Occ=0.000000D+00 E= 8.900885D+00
MO Center= -9.9D-01, -5.1D-01, 8.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.513942 2 C s 43 5.255293 2 C s
55 -2.914751 2 C dxx 58 -2.899025 2 C dyy
60 -2.909561 2 C dzz 61 -2.720552 2 C dxx
66 -2.730865 2 C dzz 64 -2.684296 2 C dyy
254 2.017001 9 C s 196 -1.935777 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986570D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.925035 3 C s 72 5.491655 3 C s
87 -2.802375 3 C dyy 89 -2.781606 3 C dzz
84 -2.764074 3 C dxx 93 -2.608323 3 C dyy
90 -2.369207 3 C dxx 95 -2.351852 3 C dzz
51 -2.192549 2 C s 275 -1.834355 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098569D+00
MO Center= 1.5D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.823174 7 C s 279 -6.518999 10 C s
192 -4.523821 7 C s 225 -4.396695 8 C s
134 4.160553 5 C s 188 -3.353468 7 C s
76 -3.284551 3 C s 250 3.258157 9 C s
254 -3.048892 9 C s 275 -2.990212 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117524D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.847823 8 C s 250 5.451765 9 C s
221 -5.092428 8 C s 163 4.896699 6 C s
254 -4.793348 9 C s 134 -4.467243 5 C s
283 -3.638435 10 C s 167 -3.319007 6 C s
139 3.009711 5 C px 159 2.937232 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221600D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.018469 7 C s 163 6.511424 6 C s
221 6.071753 8 C s 134 -5.773664 5 C s
250 -5.689327 9 C s 279 5.460902 10 C s
196 3.729453 7 C s 225 -3.710406 8 C s
188 -2.905175 7 C s 51 2.608348 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446226D+01
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.455741 1 Cl s 5 4.840602 1 Cl s
3 -3.142781 1 Cl s 26 -2.642193 1 Cl dxx
29 -2.642407 1 Cl dyy 31 -2.641531 1 Cl dzz
51 -2.578400 2 C s 32 -2.125364 1 Cl dxx
35 -2.123024 1 Cl dyy 37 -2.123947 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793874D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580549 4 O s 105 7.317998 4 O s
113 -3.320469 4 O dxx 116 -3.321518 4 O dyy
118 -3.316857 4 O dzz 124 -2.830551 4 O dzz
119 -2.791310 4 O dxx 122 -2.772133 4 O dyy
80 2.655469 3 C s 51 2.248438 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609825D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.704491 1 Cl py 8 2.682306 1 Cl py
12 -2.001840 1 Cl pz 9 -1.985555 1 Cl pz
14 -1.925806 1 Cl py 196 1.648440 7 C s
284 1.488069 10 C px 80 1.445562 3 C s
15 1.427570 1 Cl pz 254 -1.289426 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620783D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.808379 1 Cl px 7 2.787995 1 Cl px
13 -2.014792 1 Cl px 12 -1.937552 1 Cl pz
9 -1.923821 1 Cl pz 15 1.394348 1 Cl pz
284 -1.226216 10 C px 283 -1.172878 10 C s
255 -1.157831 9 C px 16 1.120757 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727742D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.984453 2 C s 8 -2.135042 1 Cl py
9 -2.122446 1 Cl pz 11 -2.129367 1 Cl py
12 -2.116525 1 Cl pz 7 -1.926653 1 Cl px
10 -1.921872 1 Cl px 14 1.665571 1 Cl py
15 1.659100 1 Cl pz 13 1.498468 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458668D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.390622 7 C s 254 3.129919 9 C s
279 3.040976 10 C s 196 -2.940459 7 C s
47 2.871227 2 C s 192 2.865887 7 C s
80 -2.812093 3 C s 246 2.799017 9 C s
184 -2.309985 7 C s 159 2.255713 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526234D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.851827 2 C s 43 4.691298 2 C s
39 -4.187629 2 C s 61 -3.015919 2 C dxx
64 -2.992426 2 C dyy 66 -2.986735 2 C dzz
225 2.735555 8 C s 196 -2.713621 7 C s
60 -2.580280 2 C dzz 55 -2.558639 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569535D+01
MO Center= 1.5D+00, 7.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.079405 3 C s 221 -5.046262 8 C s
225 3.834966 8 C s 217 -3.391476 8 C s
163 3.316393 6 C s 47 -2.784269 2 C s
159 2.590706 6 C s 213 2.585502 8 C s
192 2.534193 7 C s 246 -2.303033 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584229D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.443928 9 C s 196 6.200942 7 C s
254 -4.745943 9 C s 192 -4.716743 7 C s
188 -3.969453 7 C s 140 -3.692504 5 C py
168 -3.269951 6 C px 279 -3.268996 10 C s
76 2.784749 3 C s 184 2.777987 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593301D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.582064 7 C s 225 -6.143438 8 C s
279 -5.853723 10 C s 221 4.339707 8 C s
76 -4.141756 3 C s 163 3.542701 6 C s
275 -3.464366 10 C s 138 -3.400796 5 C s
159 3.208273 6 C s 283 3.111470 10 C s
Vector 351 Occ=0.000000D+00 E= 3.613609D+01
MO Center= 6.8D-01, 7.3D-01, -4.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.100230 8 C s 221 -4.941515 8 C s
163 4.479362 6 C s 76 -4.286466 3 C s
250 4.198582 9 C s 254 -3.987469 9 C s
283 -3.914251 10 C s 72 -3.646180 3 C s
134 -3.408088 5 C s 80 3.232680 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625421D+01
MO Center= 6.6D-01, 2.3D-01, -7.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.655978 5 C s 225 -4.327078 8 C s
76 -4.245469 3 C s 130 4.011504 5 C s
275 3.523451 10 C s 126 -3.147519 5 C s
151 -2.789767 5 C dyy 250 -2.201909 9 C s
271 -2.162549 10 C s 93 2.014573 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651975D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.238897 6 C s 192 -5.544415 7 C s
134 -5.511901 5 C s 279 5.188318 10 C s
221 5.107739 8 C s 250 -5.061969 9 C s
76 4.046155 3 C s 196 3.470205 7 C s
225 -3.379464 8 C s 275 3.181815 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750826D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.397670 4 O s 101 5.180241 4 O s
97 -4.359145 4 O s 80 3.029431 3 C s
96 2.717223 4 O s 124 -2.585675 4 O dzz
119 -2.563427 4 O dxx 122 -2.553957 4 O dyy
51 2.504814 2 C s 113 -2.369341 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212352D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766739 1 Cl s
1 -1.555302 1 Cl s 6 1.226602 1 Cl s
5 1.081538 1 Cl s 4 0.775836 1 Cl s
26 -0.624807 1 Cl dxx 29 -0.624830 1 Cl dyy
31 -0.624627 1 Cl dzz 51 -0.602266 2 C s
center of mass
--------------
x = -0.11332563 y = 0.00588700 z = -0.02870429
moments of inertia (a.u.)
------------------
1109.487583092231 -699.349925716874 319.543158020852
-699.349925716874 2335.537732870973 4.238300538864
319.543158020852 4.238300538864 3170.356766056114
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.835607 -0.068930 -0.068930 -1.697746
1 0 1 0 -2.868532 -1.701429 -1.701429 0.534326
1 0 0 1 0.988256 0.688882 0.688882 -0.389507
2 2 0 0 -77.049009 -612.938685 -612.938685 1148.828362
2 1 1 0 -12.670594 -177.926192 -177.926192 343.181789
2 1 0 1 2.033729 91.566432 91.566432 -181.099134
2 0 2 0 -69.957241 -288.029306 -288.029306 506.101371
2 0 1 1 1.656778 4.022784 4.022784 -6.388789
2 0 0 2 -52.528541 -66.887763 -66.887763 81.246984
Line search:
step= 1.00 grad=-6.0D-06 hess= 1.7D-06 energy= -844.005649 mode=accept
new step= 1.00 predicted energy= -844.005649
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 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39649029 -1.79472748 -0.18541686
2 C 6.0000 -1.58183424 -0.73403328 1.07198033
3 C 6.0000 -0.99078217 0.53831754 0.44160842
4 O 8.0000 -1.73327645 1.51282581 0.38498236
5 C 6.0000 0.41758138 0.53755068 0.04344050
6 C 6.0000 1.10949955 1.76738005 -0.08546801
7 C 6.0000 2.45168647 1.89168919 -0.48236080
8 C 6.0000 3.08336829 0.65073309 -0.69464852
9 C 6.0000 2.47451851 -0.59581465 -0.47804097
10 C 6.0000 1.13630638 -0.66227727 -0.12949104
11 H 1.0000 -0.84815839 -1.36611953 1.55689767
12 H 1.0000 -2.37009778 -0.44629935 1.75809276
13 H 1.0000 0.53638297 2.65203779 0.17866926
14 H 1.0000 4.10721086 0.63069682 -1.07185018
15 H 1.0000 3.03200310 -1.51669196 -0.63293466
16 H 1.0000 0.64873192 -1.62438214 -0.04488496
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7774592657
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.6977464223 0.5343259157 -0.3895070810
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12728E-06
Largest S eigenvalue : 4.69268E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.79D-06 4.69D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 3737.3
Time prior to 1st pass: 3737.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056492673 -1.37D+03 2.92D-06 3.43D-08 3762.6
d= 0,ls=0.0,diis 2 -844.0056492610 6.34D-09 3.49D-06 1.01D-07 3787.6
Total DFT energy = -844.005649260994
One electron energy = -2220.169290662783
Coulomb energy = 928.061421229439
Exchange-Corr. energy = -82.675239093367
Nuclear repulsion energy = 530.777459265717
Numeric. integr. density = 79.999958349500
Total iterative time = 50.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014413D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898646D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041049 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013684D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452959 3 C s
76 0.065768 3 C s 72 0.031305 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012579D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453218 2 C s
47 0.072314 2 C s 43 0.027476 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003778D+01
MO Center= 6.6D-01, 1.3D-01, -1.5D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.459643 5 C s 126 0.368081 5 C s
270 0.328579 10 C s 271 0.263201 10 C s
134 0.044114 5 C s 130 0.029295 5 C s
275 0.025160 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003723D+01
MO Center= 8.9D-01, -2.6D-01, -7.1D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.459284 10 C s 271 0.367921 10 C s
125 -0.328861 5 C s 126 -0.263403 5 C s
279 0.041814 10 C s 196 -0.039107 7 C s
134 -0.033597 5 C s 225 0.032442 8 C s
275 0.029305 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002979D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564574 9 C s 242 0.452397 9 C s
250 0.059357 9 C s 225 0.036162 8 C s
246 0.033879 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001707D+01
MO Center= 3.1D+00, 6.5D-01, -6.9D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452825 8 C s
221 0.066032 8 C s 225 -0.056137 8 C s
217 0.031730 8 C s 196 0.025340 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001356D+01
MO Center= 1.1D+00, 1.8D+00, -8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452839 6 C s
163 0.056792 6 C s 159 0.034479 6 C s
167 -0.027020 6 C s 254 -0.026035 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963083D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453256 7 C s
196 -0.058938 7 C s 192 0.045173 7 C s
188 0.037681 7 C s 254 0.033519 9 C s
225 0.028226 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355149D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500765 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119492D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.832125 1 Cl pz 8 0.721489 1 Cl py
7 0.555430 1 Cl px 12 0.225014 1 Cl pz
11 0.195099 1 Cl py 10 0.150196 1 Cl px
15 0.035756 1 Cl pz 14 0.030988 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109986D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.904833 1 Cl pz 8 -0.741819 1 Cl py
7 -0.392013 1 Cl px 12 0.244594 1 Cl pz
11 -0.200530 1 Cl py 10 -0.105971 1 Cl px
15 0.038214 1 Cl pz 14 -0.031315 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109843D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.029704 1 Cl px 8 -0.671898 1 Cl py
10 0.278350 1 Cl px 11 -0.181626 1 Cl py
9 -0.104742 1 Cl pz 13 0.043463 1 Cl px
12 -0.028314 1 Cl pz 14 -0.028365 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.125505D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473319 4 O s 105 0.326459 4 O s
72 0.218037 3 C s 97 -0.162382 4 O s
96 -0.105396 4 O s 76 0.099350 3 C s
68 -0.097054 3 C s 103 -0.089634 4 O py
74 0.074514 3 C py 43 0.068377 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462605D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584934 1 Cl s 4 -0.327418 1 Cl s
43 0.250707 2 C s 6 0.222194 1 Cl s
3 -0.181681 1 Cl s 2 0.088961 1 Cl s
39 -0.088007 2 C s 101 -0.084827 4 O s
22 0.077948 1 Cl s 105 -0.070777 4 O s
Vector 17 Occ=2.000000D+00 E=-7.001098D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255524 10 C s 130 0.250844 5 C s
246 0.210651 9 C s 159 0.175469 6 C s
217 0.167023 8 C s 5 -0.113361 1 Cl s
188 0.112823 7 C s 134 0.098231 5 C s
126 -0.094504 5 C s 271 -0.094172 10 C s
Vector 18 Occ=2.000000D+00 E=-6.191321D-01
MO Center= 2.8D-01, -9.5D-02, 8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257968 1 Cl s 246 0.205964 9 C s
43 -0.201274 2 C s 72 -0.201130 3 C s
217 0.198864 8 C s 130 -0.185684 5 C s
4 -0.144442 1 Cl s 101 0.137972 4 O s
6 0.122269 1 Cl s 105 0.118926 4 O s
Vector 19 Occ=2.000000D+00 E=-5.866755D-01
MO Center= 3.9D-01, 1.5D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256364 6 C s 43 -0.234550 2 C s
5 0.223548 1 Cl s 246 -0.205267 9 C s
130 0.169192 5 C s 4 -0.124372 1 Cl s
275 -0.111035 10 C s 6 0.107532 1 Cl s
163 0.104017 6 C s 188 0.104291 7 C s
Vector 20 Occ=2.000000D+00 E=-5.714777D-01
MO Center= 9.9D-01, 1.9D-01, -5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248505 10 C s 188 -0.227417 7 C s
43 -0.215435 2 C s 217 -0.210653 8 C s
5 0.173035 1 Cl s 159 -0.148023 6 C s
279 0.108319 10 C s 130 0.098337 5 C s
4 -0.096227 1 Cl s 271 -0.092143 10 C s
Vector 21 Occ=2.000000D+00 E=-4.819442D-01
MO Center= 6.6D-01, 3.4D-01, 5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243512 3 C s 217 0.211250 8 C s
159 -0.175555 6 C s 275 -0.149019 10 C s
43 -0.130964 2 C s 131 -0.125856 5 C px
101 -0.114965 4 O s 105 -0.108135 4 O s
73 0.096673 3 C px 130 0.095579 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401309D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234636 9 C s 188 -0.194492 7 C s
159 0.165536 6 C s 275 -0.162780 10 C s
132 0.138229 5 C py 219 -0.119858 8 C py
340 0.116452 15 H s 250 0.107493 9 C s
217 -0.102237 8 C s 128 0.097232 5 C py
Vector 23 Occ=2.000000D+00 E=-4.015546D-01
MO Center= -1.8D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218859 3 C s 130 -0.173082 5 C s
51 -0.169264 2 C s 188 0.149308 7 C s
105 -0.144474 4 O s 101 -0.140114 4 O s
45 0.136177 2 C py 76 0.119910 3 C s
217 -0.112528 8 C s 103 -0.102861 4 O py
Vector 24 Occ=2.000000D+00 E=-3.799630D-01
MO Center= -9.8D-02, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139837 10 C py 196 -0.136191 7 C s
45 0.134744 2 C py 300 -0.127575 11 H s
51 -0.126279 2 C s 350 -0.126876 16 H s
167 0.124028 6 C s 44 -0.120476 2 C px
254 0.107008 9 C s 131 0.104580 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390725D-01
MO Center= 7.8D-02, -3.2D-01, 3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180357 2 C px 310 -0.144689 12 H s
40 0.126999 2 C px 48 0.120813 2 C px
350 -0.114718 16 H s 309 -0.113368 12 H s
330 -0.113402 14 H s 16 0.110552 1 Cl px
218 -0.106094 8 C px 277 0.100679 10 C py
Vector 26 Occ=2.000000D+00 E=-3.303403D-01
MO Center= -7.4D-01, -4.9D-02, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183680 1 Cl py 46 -0.174377 2 C pz
51 -0.153441 2 C s 102 -0.146396 4 O px
196 -0.136051 7 C s 74 -0.131334 3 C py
50 -0.130490 2 C pz 8 -0.119367 1 Cl py
6 -0.118435 1 Cl s 105 0.116505 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233657D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212381 1 Cl pz 17 0.164377 1 Cl py
75 -0.140944 3 C pz 6 -0.139561 1 Cl s
9 -0.137277 1 Cl pz 45 -0.127260 2 C py
102 0.119194 4 O px 44 -0.112842 2 C px
16 0.109593 1 Cl px 8 -0.107050 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008401D-01
MO Center= -6.8D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192248 4 O py 105 0.180852 4 O s
73 0.168458 3 C px 188 0.142255 7 C s
99 0.136377 4 O py 107 0.130818 4 O py
101 0.122518 4 O s 69 0.117012 3 C px
131 -0.111881 5 C px 102 -0.099499 4 O px
Vector 29 Occ=2.000000D+00 E=-2.782523D-01
MO Center= 9.3D-01, 3.0D-01, -8.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175876 9 C px 276 -0.170140 10 C px
103 -0.141873 4 O py 225 -0.139320 8 C s
243 0.125068 9 C px 160 0.123106 6 C px
272 -0.119885 10 C px 132 -0.117187 5 C py
340 0.107018 15 H s 189 -0.103862 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729912D-01
MO Center= 1.6D+00, 5.4D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.202163 9 C py 161 0.190554 6 C py
219 -0.147769 8 C py 244 0.140668 9 C py
157 0.132598 6 C py 340 -0.124688 15 H s
252 0.118740 9 C py 132 -0.112663 5 C py
320 0.107055 13 H s 131 -0.105014 5 C px
Vector 31 Occ=2.000000D+00 E=-2.539805D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.260495 2 C s 104 -0.232250 4 O pz
18 -0.200953 1 Cl pz 108 -0.197590 4 O pz
75 -0.165716 3 C pz 100 -0.158638 4 O pz
9 0.127944 1 Cl pz 21 -0.116510 1 Cl pz
79 -0.112732 3 C pz 71 -0.111797 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.344005D-01
MO Center= 1.5D+00, 7.7D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.181136 10 C py 132 -0.144532 5 C py
350 -0.145044 16 H s 218 0.143201 8 C px
161 0.137521 6 C py 273 0.127206 10 C py
330 0.126022 14 H s 349 -0.124565 16 H s
281 0.120577 10 C py 351 -0.106867 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094847D-01
MO Center= 3.8D-01, -1.4D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.204487 1 Cl px 17 -0.163262 1 Cl py
278 -0.155915 10 C pz 19 0.139993 1 Cl px
249 -0.139140 9 C pz 7 -0.128008 1 Cl px
196 0.128018 7 C s 104 0.124675 4 O pz
225 -0.122296 8 C s 282 -0.118835 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065909D-01
MO Center= -2.1D+00, -1.3D+00, -5.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.371257 3 C s 18 0.365857 1 Cl pz
17 -0.332413 1 Cl py 51 -0.297334 2 C s
254 -0.293798 9 C s 21 0.253510 1 Cl pz
82 -0.235980 3 C py 284 0.231638 10 C px
9 -0.227845 1 Cl pz 20 -0.225306 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.985024D-01
MO Center= -1.4D+00, -1.1D+00, -4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.402970 1 Cl px 284 0.386880 10 C px
80 0.329989 3 C s 255 0.312005 9 C px
19 0.285703 1 Cl px 168 -0.269691 6 C px
254 -0.270102 9 C s 167 -0.265350 6 C s
225 -0.261890 8 C s 227 0.259902 8 C py
Vector 36 Occ=2.000000D+00 E=-1.795425D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177623 6 C px 189 -0.163529 7 C px
218 0.157242 8 C px 320 -0.131078 13 H s
225 -0.126946 8 C s 156 0.124153 6 C px
185 -0.120610 7 C px 330 0.118739 14 H s
219 -0.114776 8 C py 214 0.109097 8 C px
Vector 37 Occ=2.000000D+00 E=-1.321683D-01
MO Center= -1.4D+00, 9.3D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269470 4 O px 106 0.260447 4 O px
103 0.205786 4 O py 107 0.196211 4 O py
98 0.187073 4 O px 196 0.155531 7 C s
104 -0.151036 4 O pz 51 0.145057 2 C s
99 0.144497 4 O py 108 -0.143801 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.051130D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209961 5 C pz 249 -0.188260 9 C pz
137 0.179149 5 C pz 220 -0.174647 8 C pz
253 -0.171473 9 C pz 162 0.144887 6 C pz
224 -0.141257 8 C pz 104 -0.138771 4 O pz
129 0.137773 5 C pz 108 -0.131183 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.825764D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.209440 3 C s 278 0.205853 10 C pz
191 -0.200607 7 C pz 282 0.191986 10 C pz
162 -0.174277 6 C pz 284 0.174304 10 C px
254 -0.158392 9 C s 195 -0.156992 7 C pz
166 -0.152193 6 C pz 255 0.145407 9 C px
Vector 40 Occ=2.000000D+00 E=-8.061330D-03
MO Center= 2.5D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.626750 9 C s 192 0.275242 7 C s
80 -0.267198 3 C s 190 0.265931 7 C py
194 0.246088 7 C py 283 0.242101 10 C s
225 -0.234049 8 C s 188 0.230883 7 C s
196 -0.231108 7 C s 139 -0.215578 5 C px
Vector 41 Occ=0.000000D+00 E= 5.562849D-02
MO Center= -7.7D-01, 5.8D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.153178 7 C s 22 -0.953118 1 Cl s
139 -0.772221 5 C px 53 -0.501470 2 C py
225 -0.498473 8 C s 138 -0.428126 5 C s
352 0.413562 16 H s 285 0.397377 10 C py
54 -0.355398 2 C pz 82 -0.343240 3 C py
Vector 42 Occ=0.000000D+00 E= 8.576787D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.396603 2 C s 225 3.823203 8 C s
196 -2.603308 7 C s 312 -2.466551 12 H s
139 2.350610 5 C px 284 -2.194629 10 C px
302 -2.121791 11 H s 342 -2.054422 15 H s
254 1.954566 9 C s 256 -1.744434 9 C py
Vector 43 Occ=0.000000D+00 E= 9.789979D-02
MO Center= 1.8D+00, -2.0D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.910031 5 C px 342 -4.739139 15 H s
225 4.621290 8 C s 80 3.666557 3 C s
255 3.523866 9 C px 138 2.950008 5 C s
167 -2.899133 6 C s 256 -2.731949 9 C py
254 -2.704281 9 C s 312 2.611745 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067164D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.153962 7 C s 22 -3.388720 1 Cl s
51 3.345656 2 C s 352 3.015329 16 H s
284 2.882047 10 C px 254 -2.280671 9 C s
312 1.991209 12 H s 54 -1.811888 2 C pz
285 1.782344 10 C py 140 -1.676033 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158681D-01
MO Center= 1.1D+00, -9.1D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.225281 7 C s 312 -3.958918 12 H s
332 -3.927063 14 H s 352 3.484429 16 H s
302 3.297697 11 H s 285 3.004235 10 C py
226 2.971357 8 C px 52 -2.254466 2 C px
254 -2.154370 9 C s 284 1.716964 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296910D-01
MO Center= 2.5D+00, -7.8D-01, -5.4D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.111123 8 C s 80 7.763791 3 C s
226 -7.641091 8 C px 332 7.371506 14 H s
138 7.031824 5 C s 51 -6.941689 2 C s
342 -5.878053 15 H s 196 -5.001506 7 C s
254 -4.809018 9 C s 302 4.436112 11 H s
Vector 47 Occ=0.000000D+00 E= 1.326175D-01
MO Center= -6.3D-03, 2.6D+00, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.126626 9 C s 80 -12.470639 3 C s
139 -10.384356 5 C px 322 7.564659 13 H s
284 -7.263285 10 C px 196 -7.119078 7 C s
168 5.937517 6 C px 169 -5.687422 6 C py
81 -5.372313 3 C px 140 5.387832 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419895D-01
MO Center= 1.3D+00, 4.1D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.453718 9 C s 322 3.378282 13 H s
168 3.267597 6 C px 80 -3.199979 3 C s
352 -3.195970 16 H s 196 -3.043897 7 C s
225 -2.931751 8 C s 140 2.565593 5 C py
342 2.366892 15 H s 169 -2.190205 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447777D-01
MO Center= 9.1D-01, -8.4D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.642924 16 H s 225 6.703458 8 C s
256 -5.273509 9 C py 302 -5.150549 11 H s
342 -4.935742 15 H s 285 4.878900 10 C py
283 -4.685888 10 C s 168 -3.363499 6 C px
332 3.148840 14 H s 226 -3.111156 8 C px
Vector 50 Occ=0.000000D+00 E= 1.607643D-01
MO Center= -9.7D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.904823 8 C s 283 -6.648919 10 C s
256 -5.153764 9 C py 352 5.099554 16 H s
342 -4.103700 15 H s 254 -3.839464 9 C s
167 -2.718148 6 C s 285 2.656280 10 C py
22 2.642686 1 Cl s 51 -2.433265 2 C s
Vector 51 Occ=0.000000D+00 E= 1.642337D-01
MO Center= -9.7D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.998099 2 C s 80 -9.609380 3 C s
82 6.334279 3 C py 138 -5.951841 5 C s
196 5.671039 7 C s 256 -5.011513 9 C py
285 4.962604 10 C py 283 -4.684644 10 C s
53 4.082674 2 C py 322 -3.929917 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681470D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.247195 8 C s 283 -9.173831 10 C s
51 8.948857 2 C s 139 8.916562 5 C px
254 -7.488459 9 C s 196 -5.906286 7 C s
138 5.402188 5 C s 256 -5.246406 9 C py
54 -5.046294 2 C pz 22 -4.471341 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775409D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.051015 7 C s 284 7.177584 10 C px
51 -7.019021 2 C s 225 -6.949408 8 C s
168 -5.117519 6 C px 138 -4.808954 5 C s
82 -4.761993 3 C py 139 -4.756038 5 C px
283 4.376789 10 C s 197 -3.693800 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851220D-01
MO Center= 2.0D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.767746 7 C s 254 -15.493115 9 C s
225 -11.079467 8 C s 284 10.915911 10 C px
80 10.485790 3 C s 140 -10.447526 5 C py
168 -9.853064 6 C px 255 7.713031 9 C px
283 7.554298 10 C s 197 -5.842171 7 C px
Vector 55 Occ=0.000000D+00 E= 1.897020D-01
MO Center= 7.2D-02, -1.7D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.715120 9 C s 80 -5.112926 3 C s
284 -3.665403 10 C px 312 -3.221509 12 H s
139 -3.199682 5 C px 196 -2.580176 7 C s
283 2.276941 10 C s 22 1.974266 1 Cl s
81 -1.982395 3 C px 54 1.844863 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966173D-01
MO Center= 3.8D-02, -5.5D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.430528 5 C px 80 18.014785 3 C s
254 -14.974404 9 C s 196 -14.118891 7 C s
138 14.031374 5 C s 225 12.916098 8 C s
51 12.188593 2 C s 167 -9.975071 6 C s
285 -7.281249 10 C py 283 -6.798229 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043079D-01
MO Center= 1.6D+00, 1.4D-01, 5.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.597439 7 C s 225 -13.870269 8 C s
284 11.546325 10 C px 283 9.207330 10 C s
140 -7.929330 5 C py 255 7.934333 9 C px
80 7.834374 3 C s 254 -7.718925 9 C s
168 -5.430686 6 C px 197 -5.073867 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089881D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.665970 2 C s 139 10.670547 5 C px
167 -8.862731 6 C s 255 8.189163 9 C px
225 6.002931 8 C s 342 -5.867892 15 H s
81 5.258745 3 C px 285 -5.259655 10 C py
227 5.159258 8 C py 140 -4.753114 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130748D-01
MO Center= 5.7D-01, 5.0D-01, -2.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.931609 2 C s 139 15.117439 5 C px
167 -11.976818 6 C s 254 -10.099483 9 C s
81 9.354399 3 C px 255 7.185245 9 C px
83 -6.917328 3 C pz 284 6.661213 10 C px
80 5.706363 3 C s 82 5.390033 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172442D-01
MO Center= 4.3D-01, -2.1D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.091067 8 C s 51 24.536721 2 C s
138 -16.284514 5 C s 196 11.743427 7 C s
81 10.327303 3 C px 80 -9.994759 3 C s
256 7.505026 9 C py 283 7.332490 10 C s
226 7.057812 8 C px 22 -6.717370 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185083D-01
MO Center= -9.9D-01, -6.5D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.624922 9 C s 196 -16.324408 7 C s
283 8.024241 10 C s 140 7.355858 5 C py
284 -7.277129 10 C px 256 7.177826 9 C py
80 -6.738815 3 C s 352 -6.756829 16 H s
51 5.353186 2 C s 312 -5.243496 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255852D-01
MO Center= -3.2D-01, -1.9D-03, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.374897 10 C s 225 -9.142824 8 C s
256 8.517588 9 C py 284 8.363497 10 C px
227 7.869165 8 C py 312 6.730368 12 H s
255 6.592823 9 C px 51 -5.357663 2 C s
285 -5.165594 10 C py 169 -4.943933 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301496D-01
MO Center= 9.6D-01, -1.3D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.521466 8 C s 256 -13.273562 9 C py
283 -11.221023 10 C s 285 10.434707 10 C py
80 -10.076508 3 C s 284 -8.029966 10 C px
342 -6.948872 15 H s 302 6.574235 11 H s
227 -6.535072 8 C py 352 6.319697 16 H s
Vector 64 Occ=0.000000D+00 E= 2.370569D-01
MO Center= 3.7D-02, -4.9D-01, -4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.363711 5 C px 80 13.063340 3 C s
254 -11.646124 9 C s 81 10.474257 3 C px
22 9.693886 1 Cl s 196 -9.693538 7 C s
285 -9.337195 10 C py 53 8.113575 2 C py
167 -8.092139 6 C s 255 7.930768 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441604D-01
MO Center= 1.6D+00, 4.9D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.539994 9 C s 80 -16.077383 3 C s
196 -15.069674 7 C s 284 -14.613315 10 C px
225 11.143877 8 C s 226 -7.447101 8 C px
139 -7.226078 5 C px 352 -6.560547 16 H s
332 6.520010 14 H s 168 5.689710 6 C px
Vector 66 Occ=0.000000D+00 E= 2.464989D-01
MO Center= 1.2D+00, -2.9D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.612513 3 C s 51 19.322462 2 C s
138 -14.592060 5 C s 254 11.568231 9 C s
226 9.600314 8 C px 225 -8.780770 8 C s
196 8.596458 7 C s 255 -7.313498 9 C px
139 -6.624672 5 C px 302 -6.543856 11 H s
Vector 67 Occ=0.000000D+00 E= 2.526450D-01
MO Center= 5.5D-01, 1.7D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.682919 9 C s 51 -19.151162 2 C s
139 -18.477525 5 C px 80 -16.655357 3 C s
225 -16.127284 8 C s 167 14.289977 6 C s
168 13.255019 6 C px 196 -12.489560 7 C s
140 11.366519 5 C py 283 10.845300 10 C s
Vector 68 Occ=0.000000D+00 E= 2.584567D-01
MO Center= 1.8D+00, 1.0D+00, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.619529 2 C s 168 20.833272 6 C px
225 -19.662809 8 C s 81 17.212109 3 C px
197 15.510408 7 C px 82 14.546091 3 C py
196 -12.398943 7 C s 169 12.315768 6 C py
198 -9.576488 7 C py 227 -9.160839 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618985D-01
MO Center= 1.4D+00, 5.0D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.064037 7 C s 254 -6.253704 9 C s
168 -4.966333 6 C px 284 4.942588 10 C px
51 4.839718 2 C s 167 -4.463809 6 C s
228 -3.876314 8 C pz 199 3.465828 7 C pz
83 -3.350642 3 C pz 139 3.260111 5 C px
Vector 70 Occ=0.000000D+00 E= 2.657663D-01
MO Center= 9.7D-01, 4.1D-01, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.884681 9 C s 80 -6.405350 3 C s
225 -6.038687 8 C s 285 6.041976 10 C py
352 5.872721 16 H s 139 -4.643832 5 C px
196 -3.738260 7 C s 342 -3.493349 15 H s
168 3.407870 6 C px 52 -2.935193 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693889D-01
MO Center= 9.2D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.104882 9 C s 139 7.799140 5 C px
169 7.746085 6 C py 322 -6.773114 13 H s
22 6.113436 1 Cl s 82 5.244959 3 C py
140 -5.221800 5 C py 80 4.123131 3 C s
227 -3.922703 8 C py 197 3.859085 7 C px
Vector 72 Occ=0.000000D+00 E= 2.752918D-01
MO Center= 8.7D-01, 3.0D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.422584 2 C s 80 -9.086819 3 C s
284 -7.454653 10 C px 254 6.102733 9 C s
196 -5.864925 7 C s 82 5.619940 3 C py
140 4.648877 5 C py 168 4.452133 6 C px
83 -4.203541 3 C pz 141 4.069290 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.793028D-01
MO Center= 1.9D+00, 4.7D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.479360 8 C s 51 -18.317210 2 C s
197 -10.580406 7 C px 81 -9.805671 3 C px
168 -9.539940 6 C px 82 -8.049005 3 C py
352 -7.710708 16 H s 255 -7.112678 9 C px
198 5.631688 7 C py 139 -5.342185 5 C px
Vector 74 Occ=0.000000D+00 E= 2.857890D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -13.194983 8 C py 254 -12.852486 9 C s
80 12.022706 3 C s 168 9.572495 6 C px
352 -8.950524 16 H s 255 -8.528272 9 C px
167 8.252897 6 C s 51 -8.158939 2 C s
285 -7.998604 10 C py 138 7.469018 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930284D-01
MO Center= 6.7D-01, 3.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.933427 8 C s 196 14.832143 7 C s
227 -14.257340 8 C py 283 -13.305290 10 C s
80 -13.056616 3 C s 284 -12.834676 10 C px
51 12.668162 2 C s 255 -12.287768 9 C px
256 -9.413512 9 C py 257 7.208565 9 C pz
Vector 76 Occ=0.000000D+00 E= 2.991400D-01
MO Center= 6.0D-01, 7.3D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.090748 2 C s 225 -16.828441 8 C s
283 8.566787 10 C s 22 -7.986452 1 Cl s
254 6.674022 9 C s 256 6.085220 9 C py
83 -5.353236 3 C pz 140 4.943873 5 C py
139 4.856511 5 C px 255 4.313138 9 C px
Vector 77 Occ=0.000000D+00 E= 3.089048D-01
MO Center= 4.5D-01, 1.0D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.394660 9 C s 51 -25.963298 2 C s
225 -21.346936 8 C s 283 20.716364 10 C s
139 -18.476884 5 C px 81 -16.320519 3 C px
227 14.968631 8 C py 285 12.274176 10 C py
167 10.960562 6 C s 80 -10.825022 3 C s
Vector 78 Occ=0.000000D+00 E= 3.150666D-01
MO Center= 2.0D-01, 5.1D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.708268 3 C s 196 -25.801045 7 C s
225 -22.649466 8 C s 138 16.228319 5 C s
22 -14.015708 1 Cl s 140 12.581202 5 C py
256 12.020431 9 C py 283 11.350019 10 C s
285 -11.003712 10 C py 168 10.844492 6 C px
Vector 79 Occ=0.000000D+00 E= 3.235915D-01
MO Center= 1.4D-01, -2.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.531336 2 C s 80 -34.859370 3 C s
254 34.403791 9 C s 225 -29.341261 8 C s
138 -23.727355 5 C s 140 16.097375 5 C py
168 12.379607 6 C px 283 11.826030 10 C s
226 10.508659 8 C px 139 -9.450707 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276346D-01
MO Center= 1.1D+00, 9.9D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.631011 8 C s 51 49.302024 2 C s
196 -44.807286 7 C s 283 -33.956527 10 C s
167 -30.593906 6 C s 82 19.449377 3 C py
81 18.295353 3 C px 139 14.402182 5 C px
80 -12.053138 3 C s 198 11.730021 7 C py
Vector 81 Occ=0.000000D+00 E= 3.346408D-01
MO Center= 1.5D+00, 7.7D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -49.882895 9 C s 196 48.152582 7 C s
227 -40.134651 8 C py 283 -37.375050 10 C s
225 27.208221 8 C s 255 -24.577286 9 C px
256 -23.363862 9 C py 197 13.702003 7 C px
198 -10.248324 7 C py 167 9.714284 6 C s
Vector 82 Occ=0.000000D+00 E= 3.393674D-01
MO Center= 6.4D-01, 2.0D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.975095 3 C s 139 28.122833 5 C px
167 -27.032255 6 C s 255 24.356348 9 C px
227 22.673140 8 C py 254 -21.982621 9 C s
138 17.295007 5 C s 284 16.871771 10 C px
285 -13.644638 10 C py 140 -13.470747 5 C py
Vector 83 Occ=0.000000D+00 E= 3.443994D-01
MO Center= 8.7D-01, 2.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.137596 9 C s 139 -32.205404 5 C px
225 -31.145958 8 C s 283 27.989471 10 C s
138 -22.975897 5 C s 80 -20.340550 3 C s
227 17.840915 8 C py 256 16.904415 9 C py
197 -12.642092 7 C px 51 -11.882366 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532833D-01
MO Center= 1.3D+00, 2.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.713984 8 C py 255 -42.447574 9 C px
167 41.607230 6 C s 284 -36.301042 10 C px
80 -35.867240 3 C s 283 -34.766072 10 C s
139 -28.760303 5 C px 197 28.031958 7 C px
225 23.873646 8 C s 140 22.566438 5 C py
Vector 85 Occ=0.000000D+00 E= 3.616692D-01
MO Center= 1.1D+00, 9.4D-01, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.579939 7 C s 225 -46.997576 8 C s
284 46.610048 10 C px 168 -43.730518 6 C px
283 38.057032 10 C s 138 -36.963175 5 C s
197 -34.044950 7 C px 167 -32.625476 6 C s
140 -31.992829 5 C py 255 30.833633 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694187D-01
MO Center= 7.5D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.040976 6 C s 227 -29.722815 8 C py
168 23.177205 6 C px 284 -22.826262 10 C px
255 -22.596320 9 C px 197 21.906837 7 C px
256 -17.429794 9 C py 283 -17.043460 10 C s
139 -16.077483 5 C px 80 -14.744477 3 C s
Vector 87 Occ=0.000000D+00 E= 3.824344D-01
MO Center= 8.2D-01, 1.2D+00, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.122826 6 C px 197 47.210115 7 C px
227 -44.435047 8 C py 80 37.870100 3 C s
254 -36.862013 9 C s 169 36.601081 6 C py
196 -35.283100 7 C s 225 -31.866517 8 C s
51 30.607035 2 C s 138 28.889413 5 C s
Vector 88 Occ=0.000000D+00 E= 3.967043D-01
MO Center= -4.8D-01, -2.6D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 70.305249 2 C s 168 29.095761 6 C px
227 -26.562429 8 C py 225 -22.789932 8 C s
197 22.507033 7 C px 255 -19.651765 9 C px
22 -17.394226 1 Cl s 81 16.645840 3 C px
80 -16.140002 3 C s 169 15.989764 6 C py
Vector 89 Occ=0.000000D+00 E= 4.037757D-01
MO Center= 6.5D-01, -2.3D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.831868 7 C s 138 -26.879635 5 C s
168 -27.011054 6 C px 284 21.485034 10 C px
197 -19.364148 7 C px 140 -17.189270 5 C py
51 16.467825 2 C s 169 -13.769326 6 C py
225 -13.516139 8 C s 167 -13.379604 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136431D-01
MO Center= 1.7D-01, 3.6D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.880075 7 C s 80 -13.987962 3 C s
168 -12.106024 6 C px 138 -11.753878 5 C s
256 9.019312 9 C py 51 8.547298 2 C s
139 -8.556135 5 C px 342 7.385272 15 H s
81 -7.237621 3 C px 255 -6.500609 9 C px
Vector 91 Occ=0.000000D+00 E= 4.156085D-01
MO Center= -7.3D-02, 1.2D+00, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.189683 2 C s 168 20.538097 6 C px
196 -19.113199 7 C s 82 16.174969 3 C py
80 -14.696267 3 C s 284 -13.881485 10 C px
254 13.458662 9 C s 256 -12.924105 9 C py
283 -11.789249 10 C s 81 8.365290 3 C px
Vector 92 Occ=0.000000D+00 E= 4.188211D-01
MO Center= 2.1D+00, 5.4D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.410782 3 C s 254 -23.524255 9 C s
138 18.231011 5 C s 139 15.797713 5 C px
226 -14.814651 8 C px 169 12.695611 6 C py
196 -10.910460 7 C s 255 10.909057 9 C px
332 9.153128 14 H s 284 8.156474 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344628D-01
MO Center= -4.5D-01, 9.6D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.556241 7 C s 254 -23.940920 9 C s
168 -19.288466 6 C px 225 18.745189 8 C s
140 -16.417911 5 C py 139 15.451267 5 C px
256 -10.625739 9 C py 167 -10.381104 6 C s
283 -9.961517 10 C s 51 8.921683 2 C s
Vector 94 Occ=0.000000D+00 E= 4.426710D-01
MO Center= 1.5D-01, 4.6D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.526260 8 C s 254 -14.495263 9 C s
283 -14.369652 10 C s 82 13.139052 3 C py
51 12.139410 2 C s 256 -11.689172 9 C py
139 10.890946 5 C px 140 -7.503749 5 C py
227 -7.255494 8 C py 167 -6.150217 6 C s
Vector 95 Occ=0.000000D+00 E= 4.544470D-01
MO Center= -8.2D-01, 6.0D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.705681 2 C s 139 13.734880 5 C px
284 13.526417 10 C px 167 -13.430684 6 C s
285 -12.939359 10 C py 80 12.189337 3 C s
81 12.082351 3 C px 256 11.050642 9 C py
254 -10.458724 9 C s 83 -8.625858 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.677085D-01
MO Center= -1.9D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.482541 6 C px 225 -23.874593 8 C s
51 18.419599 2 C s 254 17.144762 9 C s
196 -16.884796 7 C s 140 14.783983 5 C py
167 12.948858 6 C s 197 10.889701 7 C px
226 10.926193 8 C px 80 -10.639278 3 C s
Vector 97 Occ=0.000000D+00 E= 4.852043D-01
MO Center= -2.8D-01, 6.7D-01, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.411807 8 C s 80 -25.864176 3 C s
168 -23.300733 6 C px 196 20.071105 7 C s
167 -14.753867 6 C s 283 -13.457432 10 C s
138 -13.025533 5 C s 140 -13.018093 5 C py
226 -12.513281 8 C px 256 -11.229292 9 C py
Vector 98 Occ=0.000000D+00 E= 4.939540D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.915518 6 C s 51 13.262385 2 C s
168 -10.721105 6 C px 255 10.224416 9 C px
227 9.655670 8 C py 139 8.196957 5 C px
285 -8.105357 10 C py 284 7.239730 10 C px
197 -7.097589 7 C px 47 -6.033070 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973171D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.190774 2 C s 284 11.744161 10 C px
225 -9.535973 8 C s 167 -9.265287 6 C s
81 7.823345 3 C px 196 6.878962 7 C s
138 -6.260006 5 C s 169 6.160438 6 C py
254 -5.778988 9 C s 250 -5.731769 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096882D-01
MO Center= -8.1D-01, -4.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.365441 2 C s 80 10.930596 3 C s
254 -9.697446 9 C s 285 -9.547661 10 C py
81 9.310464 3 C px 284 7.743213 10 C px
352 -6.934485 16 H s 167 -6.577911 6 C s
225 -5.908656 8 C s 256 5.581385 9 C py
Vector 101 Occ=0.000000D+00 E= 5.181931D-01
MO Center= -1.5D+00, -7.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.139406 3 C s 196 -11.163118 7 C s
139 10.436745 5 C px 167 -9.554673 6 C s
255 8.887412 9 C px 227 8.721467 8 C py
81 7.662264 3 C px 76 6.825826 3 C s
82 6.329255 3 C py 138 5.963011 5 C s
Vector 102 Occ=0.000000D+00 E= 5.282515D-01
MO Center= 1.3D-01, -6.2D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.042141 7 C s 254 -13.648121 9 C s
168 -11.916394 6 C px 284 11.178218 10 C px
140 -11.091834 5 C py 139 10.822833 5 C px
255 10.371777 9 C px 167 -10.108831 6 C s
80 8.440785 3 C s 227 6.741189 8 C py
Vector 103 Occ=0.000000D+00 E= 5.424012D-01
MO Center= -5.6D-01, -3.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.227017 2 C s 196 11.722157 7 C s
167 -8.721441 6 C s 138 -8.009786 5 C s
82 7.468310 3 C py 284 7.361472 10 C px
225 -6.945636 8 C s 81 6.359833 3 C px
140 -6.290105 5 C py 254 -5.527153 9 C s
Vector 104 Occ=0.000000D+00 E= 5.561108D-01
MO Center= 5.8D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.630533 3 C s 254 -22.104029 9 C s
138 21.406130 5 C s 139 17.762359 5 C px
225 15.828176 8 C s 283 -12.541676 10 C s
196 -10.950206 7 C s 169 10.507529 6 C py
227 -8.561642 8 C py 256 -8.563863 9 C py
Vector 105 Occ=0.000000D+00 E= 5.604570D-01
MO Center= -1.2D+00, -7.9D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.395539 7 C s 51 13.133745 2 C s
139 11.817015 5 C px 168 11.774052 6 C px
197 9.107015 7 C px 283 -8.446561 10 C s
227 -7.985167 8 C py 169 7.802183 6 C py
81 7.181569 3 C px 138 6.682968 5 C s
Vector 106 Occ=0.000000D+00 E= 5.658797D-01
MO Center= -3.3D-01, -9.2D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.084981 6 C s 82 -6.464375 3 C py
81 -5.727796 3 C px 140 5.435711 5 C py
51 -5.260492 2 C s 279 5.108293 10 C s
163 -4.634316 6 C s 134 4.386986 5 C s
197 3.856440 7 C px 47 3.800350 2 C s
Vector 107 Occ=0.000000D+00 E= 5.801291D-01
MO Center= -3.0D-01, -5.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.919878 9 C s 80 -10.484814 3 C s
139 -9.277273 5 C px 283 8.797713 10 C s
227 8.154971 8 C py 138 -6.945100 5 C s
197 -5.653451 7 C px 134 5.188373 5 C s
169 -5.061614 6 C py 250 -4.647554 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823102D-01
MO Center= 3.0D-01, 1.2D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.633421 2 C s 163 6.676904 6 C s
225 -4.970911 8 C s 196 -4.341559 7 C s
254 4.298061 9 C s 168 4.191404 6 C px
250 -3.875019 9 C s 134 3.658568 5 C s
109 -3.345326 4 O s 76 3.290902 3 C s
Vector 109 Occ=0.000000D+00 E= 5.939181D-01
MO Center= -1.1D+00, -6.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.415421 7 C s 139 -9.849894 5 C px
51 -7.556009 2 C s 225 -6.625853 8 C s
82 -6.474220 3 C py 168 -6.498860 6 C px
138 -6.220851 5 C s 284 4.914496 10 C px
76 -3.911623 3 C s 140 -3.699059 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044450D-01
MO Center= 3.4D-01, -5.1D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.054607 1 Cl s 279 5.491477 10 C s
76 4.871151 3 C s 53 4.372906 2 C py
352 4.342246 16 H s 81 4.223300 3 C px
51 -4.135597 2 C s 221 -3.958723 8 C s
82 3.512601 3 C py 255 3.045871 9 C px
Vector 111 Occ=0.000000D+00 E= 6.132117D-01
MO Center= 8.3D-02, -3.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.920413 3 C s 284 19.351194 10 C px
255 17.038012 9 C px 227 14.635364 8 C py
167 -14.446734 6 C s 168 -11.772441 6 C px
283 11.798236 10 C s 254 -11.717727 9 C s
197 -9.514559 7 C px 140 -9.169955 5 C py
Vector 112 Occ=0.000000D+00 E= 6.184880D-01
MO Center= -6.7D-01, -5.7D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.154065 10 C s 168 11.537679 6 C px
227 -11.082827 8 C py 255 -9.138359 9 C px
225 8.638150 8 C s 197 8.137767 7 C px
256 -7.601719 9 C py 284 -6.129100 10 C px
167 6.067907 6 C s 81 5.726799 3 C px
Vector 113 Occ=0.000000D+00 E= 6.242506D-01
MO Center= 4.5D-01, -1.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.842254 8 C s 196 -9.290350 7 C s
51 8.522914 2 C s 22 -7.086295 1 Cl s
279 6.001582 10 C s 254 5.020070 9 C s
283 -4.434480 10 C s 138 4.371849 5 C s
76 -4.249151 3 C s 284 -3.731921 10 C px
Vector 114 Occ=0.000000D+00 E= 6.398225D-01
MO Center= 6.7D-01, -1.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -17.777930 10 C s 168 17.522093 6 C px
196 -16.192042 7 C s 227 -14.461267 8 C py
51 13.251209 2 C s 197 12.820894 7 C px
255 -12.014844 9 C px 284 -11.975933 10 C px
256 -11.778064 9 C py 225 11.645963 8 C s
Vector 115 Occ=0.000000D+00 E= 6.476317D-01
MO Center= 1.1D+00, 3.9D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.807998 3 C s 283 12.828158 10 C s
225 -12.172757 8 C s 284 11.909782 10 C px
254 -11.566061 9 C s 255 10.519849 9 C px
139 9.215551 5 C px 196 8.813703 7 C s
256 8.811557 9 C py 285 -8.811323 10 C py
Vector 116 Occ=0.000000D+00 E= 6.486610D-01
MO Center= -3.7D-01, -4.4D-02, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.673950 6 C s 168 13.388412 6 C px
197 10.497413 7 C px 284 -10.241030 10 C px
196 -10.132348 7 C s 227 -9.190568 8 C py
139 -8.456966 5 C px 254 7.742444 9 C s
225 -7.619253 8 C s 140 7.117879 5 C py
Vector 117 Occ=0.000000D+00 E= 6.614882D-01
MO Center= 8.7D-01, 5.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.801055 7 C s 254 -12.581447 9 C s
284 9.589727 10 C px 80 9.028665 3 C s
140 -7.943503 5 C py 167 -7.868168 6 C s
225 -7.709383 8 C s 221 -7.165506 8 C s
250 6.592080 9 C s 279 -6.283316 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742330D-01
MO Center= 8.0D-01, -2.9D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.206280 8 C s 47 7.535729 2 C s
254 7.414355 9 C s 22 -5.965876 1 Cl s
196 -5.729684 7 C s 139 -4.824690 5 C px
284 -4.318219 10 C px 227 4.049244 8 C py
76 -3.933753 3 C s 51 -3.897394 2 C s
Vector 119 Occ=0.000000D+00 E= 6.780719D-01
MO Center= 9.7D-01, 2.6D-01, 6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.396861 2 C s 168 17.056653 6 C px
196 -16.008350 7 C s 80 -15.226246 3 C s
254 14.888077 9 C s 284 -12.180084 10 C px
140 11.896313 5 C py 227 -11.291004 8 C py
197 11.199442 7 C px 255 -10.633568 9 C px
Vector 120 Occ=0.000000D+00 E= 6.829751D-01
MO Center= 8.2D-02, 1.5D-01, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.191675 5 C px 196 -10.512846 7 C s
47 10.343757 2 C s 138 10.229990 5 C s
225 10.184058 8 C s 51 9.402021 2 C s
283 -7.237710 10 C s 254 -6.815927 9 C s
168 6.611998 6 C px 169 6.265787 6 C py
Vector 121 Occ=0.000000D+00 E= 6.878702D-01
MO Center= 4.3D-01, 3.4D-02, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.557244 2 C s 225 -15.112440 8 C s
284 11.332245 10 C px 139 11.112006 5 C px
80 9.413571 3 C s 81 9.335275 3 C px
283 8.572994 10 C s 256 8.315761 9 C py
167 -7.924551 6 C s 285 -7.193527 10 C py
Vector 122 Occ=0.000000D+00 E= 7.040358D-01
MO Center= 1.0D+00, 2.2D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.009870 8 C s 196 -9.604233 7 C s
138 6.524215 5 C s 283 -6.353394 10 C s
284 -5.920225 10 C px 6 5.097404 1 Cl s
22 -3.319464 1 Cl s 250 2.875108 9 C s
256 -2.717987 9 C py 139 2.286126 5 C px
Vector 123 Occ=0.000000D+00 E= 7.093596D-01
MO Center= -8.4D-02, -1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.908435 9 C s 80 20.207955 3 C s
284 13.359233 10 C px 196 11.606079 7 C s
225 -8.990591 8 C s 51 -8.729652 2 C s
140 -8.173560 5 C py 139 8.084909 5 C px
255 7.296561 9 C px 6 6.159104 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199489D-01
MO Center= 1.1D+00, 1.0D+00, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.542943 8 C s 196 -10.230027 7 C s
284 -7.232008 10 C px 51 -6.360420 2 C s
283 -5.319428 10 C s 138 4.814863 5 C s
254 4.801297 9 C s 80 -3.444801 3 C s
81 -3.316193 3 C px 256 -3.272680 9 C py
Vector 125 Occ=0.000000D+00 E= 7.251895D-01
MO Center= 9.3D-01, -1.2D-02, -5.7D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.259212 3 C s 80 -5.220091 3 C s
283 -4.489506 10 C s 255 -4.300195 9 C px
227 -4.275052 8 C py 279 4.188047 10 C s
6 -4.079711 1 Cl s 51 3.959543 2 C s
225 3.582301 8 C s 256 -3.513268 9 C py
Vector 126 Occ=0.000000D+00 E= 7.290174D-01
MO Center= 1.9D+00, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.233887 8 C s 51 15.264460 2 C s
192 -9.688690 7 C s 255 9.452219 9 C px
82 8.493710 3 C py 81 8.306536 3 C px
76 -8.123339 3 C s 283 7.576025 10 C s
140 -6.670614 5 C py 227 6.439035 8 C py
Vector 127 Occ=0.000000D+00 E= 7.478239D-01
MO Center= 1.6D-01, -5.7D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.943129 2 C s 80 -16.364374 3 C s
284 -14.318577 10 C px 255 -13.188494 9 C px
76 -12.371027 3 C s 227 -11.452187 8 C py
168 10.678012 6 C px 254 9.660118 9 C s
140 8.924045 5 C py 197 8.826219 7 C px
Vector 128 Occ=0.000000D+00 E= 7.566052D-01
MO Center= 7.5D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.400752 2 C s 168 10.573716 6 C px
80 10.294761 3 C s 196 -9.220192 7 C s
81 8.852810 3 C px 225 -8.547114 8 C s
279 8.016485 10 C s 254 -7.494047 9 C s
169 7.443846 6 C py 250 -7.450563 9 C s
Vector 129 Occ=0.000000D+00 E= 7.675174D-01
MO Center= 1.2D+00, 3.6D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -15.439278 8 C s 51 15.329477 2 C s
196 13.518224 7 C s 227 -12.667215 8 C py
80 -11.472303 3 C s 167 11.228272 6 C s
139 -10.860602 5 C px 138 -10.796394 5 C s
255 -10.718466 9 C px 197 8.423401 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705918D-01
MO Center= 1.1D+00, 1.1D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.010012 3 C s 51 -17.555701 2 C s
284 9.969042 10 C px 254 -9.651418 9 C s
138 9.507584 5 C s 256 7.020132 9 C py
285 -6.847983 10 C py 255 6.698231 9 C px
225 -6.457501 8 C s 283 6.043814 10 C s
Vector 131 Occ=0.000000D+00 E= 7.803049D-01
MO Center= 6.5D-01, 6.5D-02, -9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.812337 2 C s 139 15.023115 5 C px
80 14.265698 3 C s 254 -12.564874 9 C s
285 -9.938115 10 C py 196 -9.175164 7 C s
163 8.644664 6 C s 81 7.967427 3 C px
167 -7.827977 6 C s 138 7.748812 5 C s
Vector 132 Occ=0.000000D+00 E= 7.832740D-01
MO Center= 1.9D+00, 3.3D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.532068 8 C s 51 -19.712083 2 C s
196 -17.266108 7 C s 221 -16.215000 8 C s
284 -13.159701 10 C px 226 -10.752401 8 C px
283 -10.545070 10 C s 250 10.336348 9 C s
138 9.951615 5 C s 254 9.217079 9 C s
Vector 133 Occ=0.000000D+00 E= 7.929812D-01
MO Center= 1.6D+00, 5.8D-02, -3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.731811 8 C s 283 -22.763215 10 C s
254 -22.548475 9 C s 221 -14.772684 8 C s
139 14.694003 5 C px 138 14.152254 5 C s
80 12.610340 3 C s 250 11.636256 9 C s
256 -10.934691 9 C py 227 -8.855788 8 C py
Vector 134 Occ=0.000000D+00 E= 8.004813D-01
MO Center= 1.0D+00, -9.3D-03, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.465215 7 C s 139 -17.709208 5 C px
51 -17.305016 2 C s 225 -16.756342 8 C s
138 -14.824846 5 C s 192 -12.602171 7 C s
168 -11.097651 6 C px 163 10.175652 6 C s
167 9.437198 6 C s 80 -8.699006 3 C s
Vector 135 Occ=0.000000D+00 E= 8.101502D-01
MO Center= -1.1D-01, -7.2D-03, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 28.250779 2 C s 138 -10.944664 5 C s
80 -10.504189 3 C s 196 10.161871 7 C s
22 -7.671992 1 Cl s 221 6.535322 8 C s
225 -5.409507 8 C s 54 -5.356795 2 C pz
192 -5.267711 7 C s 167 -4.962895 6 C s
Vector 136 Occ=0.000000D+00 E= 8.119791D-01
MO Center= 9.4D-01, -5.9D-02, -9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 32.229023 2 C s 196 23.591589 7 C s
138 -12.983242 5 C s 254 -12.392285 9 C s
82 9.405710 3 C py 167 -8.935005 6 C s
226 8.294221 8 C px 285 8.323237 10 C py
80 -8.248933 3 C s 140 -8.010814 5 C py
Vector 137 Occ=0.000000D+00 E= 8.201000D-01
MO Center= 1.3D+00, 5.5D-01, -2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.337433 9 C s 225 19.725458 8 C s
196 14.699343 7 C s 168 -14.536221 6 C px
139 14.314884 5 C px 140 -12.371589 5 C py
167 -11.727596 6 C s 256 -10.233708 9 C py
283 -9.813708 10 C s 250 8.939069 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281628D-01
MO Center= 1.5D+00, 1.1D+00, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.122659 8 C s 254 -15.121884 9 C s
80 10.787037 3 C s 139 10.289693 5 C px
226 -9.430071 8 C px 168 -8.903441 6 C px
283 -8.527238 10 C s 138 8.411889 5 C s
140 -7.107177 5 C py 169 6.937873 6 C py
Vector 139 Occ=0.000000D+00 E= 8.295732D-01
MO Center= 1.1D+00, 7.9D-01, -1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.956800 8 C s 254 -13.242371 9 C s
168 -13.161019 6 C px 167 -12.870975 6 C s
139 11.234649 5 C px 80 9.466738 3 C s
140 -9.364319 5 C py 192 8.999116 7 C s
284 7.949962 10 C px 250 -6.999253 9 C s
Vector 140 Occ=0.000000D+00 E= 8.417951D-01
MO Center= 7.4D-01, 8.5D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.773499 9 C s 80 -14.013830 3 C s
196 -12.791304 7 C s 139 -10.391614 5 C px
140 9.228577 5 C py 51 8.210299 2 C s
134 7.883039 5 C s 284 -7.320397 10 C px
168 6.560664 6 C px 138 -5.244635 5 C s
Vector 141 Occ=0.000000D+00 E= 8.525694D-01
MO Center= 5.2D-01, 2.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.689711 9 C s 225 -11.831507 8 C s
134 -11.112525 5 C s 256 9.876263 9 C py
283 9.540808 10 C s 76 9.375315 3 C s
196 -8.565080 7 C s 250 -8.328459 9 C s
51 8.158266 2 C s 227 5.968773 8 C py
Vector 142 Occ=0.000000D+00 E= 8.540779D-01
MO Center= 9.7D-01, 3.2D-01, -2.8D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.032195 9 C s 76 -11.558877 3 C s
196 -9.579324 7 C s 51 -9.195114 2 C s
168 8.782426 6 C px 284 -8.482945 10 C px
167 8.432361 6 C s 279 -7.868165 10 C s
80 -7.041726 3 C s 139 -6.093976 5 C px
Vector 143 Occ=0.000000D+00 E= 8.701417D-01
MO Center= 7.5D-01, 1.4D-01, -9.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.183414 5 C s 80 -6.953107 3 C s
192 -6.200536 7 C s 196 5.994157 7 C s
225 5.557909 8 C s 221 -4.987699 8 C s
138 -3.643118 5 C s 168 -3.659479 6 C px
81 -3.572216 3 C px 281 -3.570409 10 C py
Vector 144 Occ=0.000000D+00 E= 8.774560D-01
MO Center= 8.2D-01, 4.6D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.348470 6 C s 196 -8.094831 7 C s
51 7.809165 2 C s 225 6.326765 8 C s
254 5.173035 9 C s 76 -5.145408 3 C s
279 -4.400794 10 C s 284 -4.102965 10 C px
82 3.873723 3 C py 134 3.725588 5 C s
Vector 145 Occ=0.000000D+00 E= 8.865174D-01
MO Center= 4.9D-01, 5.2D-01, -6.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.551485 3 C s 138 8.621885 5 C s
279 8.138795 10 C s 196 -6.964941 7 C s
254 -6.629157 9 C s 163 -6.082191 6 C s
168 5.807586 6 C px 197 5.546627 7 C px
225 -4.301059 8 C s 109 -4.199524 4 O s
Vector 146 Occ=0.000000D+00 E= 9.102848D-01
MO Center= 6.6D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.946189 3 C s 139 4.235968 5 C px
284 4.001476 10 C px 254 -3.959192 9 C s
192 3.588788 7 C s 255 2.778455 9 C px
6 -2.707393 1 Cl s 225 -2.614290 8 C s
283 2.614066 10 C s 168 -2.547847 6 C px
Vector 147 Occ=0.000000D+00 E= 9.225379D-01
MO Center= 1.4D+00, 3.0D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.123462 6 C s 192 -15.734577 7 C s
279 15.055706 10 C s 250 -14.172358 9 C s
134 -13.401334 5 C s 221 12.571697 8 C s
227 8.441315 8 C py 254 7.880510 9 C s
255 6.778241 9 C px 225 -6.230563 8 C s
Vector 148 Occ=0.000000D+00 E= 9.381646D-01
MO Center= 3.1D-01, 9.4D-02, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.038410 6 C s 192 -12.857080 7 C s
51 8.351945 2 C s 80 -7.574423 3 C s
227 -6.521630 8 C py 168 6.222811 6 C px
255 -6.040240 9 C px 134 -5.721018 5 C s
221 5.513360 8 C s 139 -5.470772 5 C px
Vector 149 Occ=0.000000D+00 E= 9.604995D-01
MO Center= 9.5D-01, 1.5D-01, -2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.287151 5 C px 196 -11.244527 7 C s
51 10.555282 2 C s 80 10.286371 3 C s
47 -8.271772 2 C s 192 7.148318 7 C s
138 6.914551 5 C s 168 5.540186 6 C px
254 -5.560266 9 C s 250 5.301323 9 C s
Vector 150 Occ=0.000000D+00 E= 9.636338D-01
MO Center= 4.2D-01, -1.0D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.638176 8 C py 80 10.651760 3 C s
283 10.286034 10 C s 255 9.701117 9 C px
284 9.667092 10 C px 225 -7.689691 8 C s
51 -7.620465 2 C s 256 7.141593 9 C py
197 -6.811168 7 C px 167 -6.474733 6 C s
Vector 151 Occ=0.000000D+00 E= 9.725207D-01
MO Center= 9.6D-01, 7.3D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -12.000198 6 C px 47 11.915416 2 C s
225 10.725774 8 C s 197 -10.015338 7 C px
227 9.748576 8 C py 167 -8.232358 6 C s
165 7.435777 6 C py 51 -6.932952 2 C s
80 -6.200495 3 C s 221 -5.925379 8 C s
Vector 152 Occ=0.000000D+00 E= 9.932143D-01
MO Center= 6.2D-01, -1.7D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -7.553756 10 C s 168 7.512305 6 C px
51 6.592374 2 C s 196 -6.540840 7 C s
227 -5.640632 8 C py 197 5.127190 7 C px
225 4.934154 8 C s 82 4.750572 3 C py
256 -4.499490 9 C py 163 4.473958 6 C s
Vector 153 Occ=0.000000D+00 E= 1.010946D+00
MO Center= 5.9D-01, 6.0D-02, -2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.634538 8 C s 134 4.435801 5 C s
196 3.240400 7 C s 168 -2.740566 6 C px
279 -2.734887 10 C s 80 -2.591263 3 C s
81 -2.269427 3 C px 283 -2.217704 10 C s
139 -1.924556 5 C px 51 -1.843687 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018588D+00
MO Center= 4.6D-01, 1.5D-01, 8.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.858332 5 C py 163 -10.693446 6 C s
284 9.823125 10 C px 167 -8.640556 6 C s
280 -8.671614 10 C px 168 -8.380645 6 C px
227 7.963205 8 C py 255 7.674280 9 C px
47 -7.425909 2 C s 80 7.229376 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035600D+00
MO Center= 6.1D-01, 3.4D-01, 3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.490351 2 C s 192 -9.181292 7 C s
279 7.013652 10 C s 51 -6.230992 2 C s
250 -5.725206 9 C s 167 5.038771 6 C s
221 5.025929 8 C s 76 -4.954321 3 C s
284 -4.450573 10 C px 225 4.232241 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077448D+00
MO Center= 5.1D-01, -1.3D-03, 1.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.367994 5 C s 76 -8.710728 3 C s
51 -5.508788 2 C s 225 4.619308 8 C s
254 4.479767 9 C s 284 -4.369666 10 C px
196 -4.133771 7 C s 77 -4.005592 3 C px
163 -3.609176 6 C s 279 -3.180741 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086454D+00
MO Center= 3.4D-01, 2.2D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.913431 5 C s 136 -8.272256 5 C py
78 7.648633 3 C py 254 6.985661 9 C s
109 -5.937730 4 O s 139 -5.620995 5 C px
163 5.338675 6 C s 168 -5.021789 6 C px
227 4.256980 8 C py 80 -4.162733 3 C s
Vector 158 Occ=0.000000D+00 E= 1.133409D+00
MO Center= 1.1D+00, 1.4D-02, 8.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.079872 9 C s 221 18.827627 8 C s
192 -18.500050 7 C s 134 -16.903764 5 C s
279 15.452806 10 C s 163 14.712249 6 C s
252 -9.554494 9 C py 222 -8.706485 8 C px
47 8.048662 2 C s 80 7.838122 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149535D+00
MO Center= 9.2D-01, 2.9D-01, 7.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 15.177758 10 C s 250 -12.659695 9 C s
221 7.573380 8 C s 136 6.520856 5 C py
135 -6.360908 5 C px 281 6.017329 10 C py
168 4.910948 6 C px 197 4.790138 7 C px
227 -4.772117 8 C py 77 -4.682489 3 C px
Vector 160 Occ=0.000000D+00 E= 1.154053D+00
MO Center= 1.0D-01, -3.3D-03, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.159022 5 C px 163 -6.004355 6 C s
77 5.649363 3 C px 76 5.257043 3 C s
168 -5.134284 6 C px 196 4.894412 7 C s
283 4.733318 10 C s 284 4.641935 10 C px
105 4.074904 4 O s 78 -3.975311 3 C py
Vector 161 Occ=0.000000D+00 E= 1.168230D+00
MO Center= 5.1D-01, 1.3D-01, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.268865 10 C s 250 -12.519022 9 C s
221 11.552230 8 C s 254 10.808821 9 C s
80 -8.946837 3 C s 192 -8.600834 7 C s
139 -8.273893 5 C px 281 8.273523 10 C py
136 7.716228 5 C py 135 -6.086152 5 C px
Vector 162 Occ=0.000000D+00 E= 1.181580D+00
MO Center= 2.4D-01, 1.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.422210 3 C s 135 7.381986 5 C px
136 6.657603 5 C py 163 -6.680899 6 C s
80 -6.401221 3 C s 134 -6.427973 5 C s
279 5.380275 10 C s 221 5.150062 8 C s
196 4.914243 7 C s 225 4.851637 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194497D+00
MO Center= 6.7D-01, -1.8D-02, 7.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.696375 9 C s 134 7.957905 5 C s
76 -7.797245 3 C s 139 -7.707672 5 C px
135 -6.539310 5 C px 80 -6.064771 3 C s
51 -5.750007 2 C s 279 5.347147 10 C s
283 4.975527 10 C s 164 4.225829 6 C px
Vector 164 Occ=0.000000D+00 E= 1.199034D+00
MO Center= 6.6D-01, 4.4D-01, 1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.394073 10 C s 134 -7.771002 5 C s
136 7.739370 5 C py 192 -7.623422 7 C s
138 -7.022655 5 C s 164 7.022241 6 C px
254 7.028989 9 C s 139 -6.190589 5 C px
196 6.079782 7 C s 80 -6.027416 3 C s
Vector 165 Occ=0.000000D+00 E= 1.224805D+00
MO Center= 1.2D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.657890 9 C s 80 5.440024 3 C s
76 -4.421539 3 C s 225 -4.427009 8 C s
196 -4.292782 7 C s 109 3.118677 4 O s
136 -3.134165 5 C py 284 2.984201 10 C px
138 2.964169 5 C s 51 -2.780044 2 C s
Vector 166 Occ=0.000000D+00 E= 1.236431D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.449813 6 C s 279 -4.099380 10 C s
192 -2.655533 7 C s 80 -2.315283 3 C s
136 -2.181612 5 C py 82 2.170694 3 C py
81 1.996524 3 C px 51 1.771246 2 C s
165 -1.699117 6 C py 164 1.646103 6 C px
Vector 167 Occ=0.000000D+00 E= 1.243008D+00
MO Center= 2.7D-01, 4.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.501349 5 C s 192 13.405250 7 C s
163 -13.287399 6 C s 279 -11.334456 10 C s
250 10.544448 9 C s 135 9.314419 5 C px
221 -8.598629 8 C s 281 -7.666953 10 C py
252 6.134630 9 C py 164 -5.986637 6 C px
Vector 168 Occ=0.000000D+00 E= 1.251979D+00
MO Center= 1.5D-01, 3.0D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.001817 6 C s 134 -9.735047 5 C s
167 9.751668 6 C s 51 -8.061564 2 C s
139 -7.947487 5 C px 221 7.605792 8 C s
47 -7.447529 2 C s 168 7.429722 6 C px
80 -6.491749 3 C s 254 6.481248 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263388D+00
MO Center= -5.1D-01, 3.8D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.937628 5 C px 80 6.192108 3 C s
134 -5.064288 5 C s 279 5.053401 10 C s
284 4.908306 10 C px 250 -4.844939 9 C s
167 -4.525301 6 C s 254 -4.482820 9 C s
285 -4.153099 10 C py 255 3.930513 9 C px
Vector 170 Occ=0.000000D+00 E= 1.276780D+00
MO Center= 6.9D-01, 3.4D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.518884 10 C s 76 -10.820567 3 C s
135 -10.722995 5 C px 51 -9.242446 2 C s
221 7.724290 8 C s 139 -6.951505 5 C px
254 6.327969 9 C s 77 -6.042710 3 C px
82 -5.771848 3 C py 134 -5.467844 5 C s
Vector 171 Occ=0.000000D+00 E= 1.289045D+00
MO Center= -1.1D-01, 2.2D-01, 3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.981578 10 C s 134 -14.956650 5 C s
250 -12.039460 9 C s 221 9.641364 8 C s
163 9.106950 6 C s 192 -8.903970 7 C s
281 7.934329 10 C py 135 -7.739594 5 C px
196 6.951407 7 C s 47 -5.349360 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297310D+00
MO Center= -1.0D+00, 3.8D-01, 4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.657274 2 C s 105 -5.644415 4 O s
134 -5.645649 5 C s 51 -5.022190 2 C s
78 4.473334 3 C py 80 3.638037 3 C s
254 -3.186630 9 C s 192 -3.083082 7 C s
76 -2.906351 3 C s 6 -2.805707 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315305D+00
MO Center= 1.8D-01, 6.6D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.961146 2 C s 250 -9.804197 9 C s
167 -9.064071 6 C s 76 8.339919 3 C s
284 8.217981 10 C px 196 7.476750 7 C s
81 6.834005 3 C px 138 -6.464880 5 C s
279 6.285805 10 C s 134 -5.817013 5 C s
Vector 174 Occ=0.000000D+00 E= 1.315903D+00
MO Center= 5.9D-01, 2.6D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.744657 2 C s 47 10.421349 2 C s
279 -9.371744 10 C s 76 -9.174887 3 C s
225 -9.000273 8 C s 250 6.494062 9 C s
136 -6.024900 5 C py 168 5.860193 6 C px
78 5.182722 3 C py 80 4.823236 3 C s
Vector 175 Occ=0.000000D+00 E= 1.335223D+00
MO Center= 1.1D+00, 9.6D-02, -2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.216967 10 C s 192 -4.121612 7 C s
51 3.843494 2 C s 80 -3.692175 3 C s
283 -3.194950 10 C s 196 -2.899936 7 C s
284 -2.910940 10 C px 47 2.821138 2 C s
140 2.814809 5 C py 168 2.799489 6 C px
Vector 176 Occ=0.000000D+00 E= 1.346841D+00
MO Center= 8.4D-01, 1.2D+00, -2.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.018881 7 C s 279 -10.201402 10 C s
76 8.892315 3 C s 164 -7.784104 6 C px
135 7.661244 5 C px 134 -7.004662 5 C s
225 -7.004969 8 C s 196 -6.729282 7 C s
80 6.329888 3 C s 163 -5.251694 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358776D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.561404 5 C s 250 -8.262404 9 C s
227 6.895273 8 C py 167 -6.532817 6 C s
80 -6.097557 3 C s 197 -6.118381 7 C px
168 -5.944603 6 C px 254 5.606699 9 C s
223 -5.028710 8 C py 225 4.704219 8 C s
Vector 178 Occ=0.000000D+00 E= 1.365915D+00
MO Center= 6.0D-01, 3.6D-01, 1.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.613827 7 C s 279 -7.452414 10 C s
227 7.397289 8 C py 167 -7.103321 6 C s
255 6.331052 9 C px 251 -6.222653 9 C px
223 -5.735228 8 C py 168 -5.702620 6 C px
47 -5.250822 2 C s 105 4.837536 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384319D+00
MO Center= 2.6D-01, 5.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.776526 3 C s 51 -13.101656 2 C s
225 11.809857 8 C s 134 -11.307112 5 C s
135 9.741721 5 C px 168 -8.970886 6 C px
163 -8.862684 6 C s 77 8.055221 3 C px
221 6.365196 8 C s 192 -5.692294 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396038D+00
MO Center= -4.3D-01, 7.5D-02, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.022977 2 C s 82 5.129884 3 C py
250 -4.774282 9 C s 280 4.744922 10 C px
163 4.683443 6 C s 135 -4.334348 5 C px
78 4.041087 3 C py 136 -3.793025 5 C py
81 3.548559 3 C px 221 3.507920 8 C s
Vector 181 Occ=0.000000D+00 E= 1.402146D+00
MO Center= -2.4D-01, 6.6D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.287241 3 C s 254 6.072577 9 C s
136 -5.660357 5 C py 196 -5.646984 7 C s
47 5.588817 2 C s 81 -5.516109 3 C px
51 -5.280607 2 C s 167 5.293246 6 C s
163 4.913526 6 C s 78 4.224461 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420124D+00
MO Center= 4.0D-01, 1.6D-02, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.963472 2 C s 192 -5.478445 7 C s
134 -5.331709 5 C s 77 3.107699 3 C px
225 2.944597 8 C s 135 2.828861 5 C px
138 2.533574 5 C s 283 -2.523919 10 C s
6 -2.426337 1 Cl s 254 -2.418381 9 C s
Vector 183 Occ=0.000000D+00 E= 1.438891D+00
MO Center= 1.1D+00, 7.9D-02, 2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.495677 9 C s 280 -7.396760 10 C px
251 -6.254276 9 C px 196 5.385985 7 C s
279 -4.755364 10 C s 225 -4.714214 8 C s
136 4.174039 5 C py 138 -3.613535 5 C s
168 -3.486859 6 C px 283 3.358103 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456638D+00
MO Center= 6.5D-01, 4.0D-01, -2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.325392 5 C s 279 -10.528605 10 C s
163 -9.140601 6 C s 105 -9.030443 4 O s
76 8.427609 3 C s 168 -4.997821 6 C px
283 4.873622 10 C s 80 -4.780715 3 C s
280 -4.702699 10 C px 221 4.626442 8 C s
Vector 185 Occ=0.000000D+00 E= 1.465027D+00
MO Center= -4.6D-02, -1.3D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.148691 3 C s 254 -7.876159 9 C s
250 7.502826 9 C s 284 7.209513 10 C px
192 6.214347 7 C s 280 -6.051446 10 C px
225 -5.467090 8 C s 255 5.424000 9 C px
139 5.024797 5 C px 283 4.853749 10 C s
Vector 186 Occ=0.000000D+00 E= 1.469993D+00
MO Center= 1.0D+00, 1.5D-01, -2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.858212 10 C s 134 -10.568562 5 C s
254 -7.959196 9 C s 225 7.147376 8 C s
80 6.351281 3 C s 163 -6.177978 6 C s
139 6.054343 5 C px 283 -5.457593 10 C s
192 4.884985 7 C s 138 4.487000 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485807D+00
MO Center= 9.8D-01, 5.6D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.768800 10 C s 225 7.465010 8 C s
250 -6.602718 9 C s 134 -6.127330 5 C s
283 -5.215315 10 C s 136 5.056290 5 C py
76 -4.880136 3 C s 256 -4.738985 9 C py
51 4.570619 2 C s 196 -4.362264 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498400D+00
MO Center= 1.1D+00, 1.2D-01, -9.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.695372 7 C s 225 -7.320733 8 C s
76 6.822281 3 C s 250 -6.089202 9 C s
284 5.995432 10 C px 51 5.544745 2 C s
105 4.900932 4 O s 77 4.710650 3 C px
254 -4.117324 9 C s 279 4.082007 10 C s
Vector 189 Occ=0.000000D+00 E= 1.504364D+00
MO Center= 9.5D-01, -3.5D-01, -4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.020525 10 C s 250 -8.887282 9 C s
80 -7.356121 3 C s 134 -7.377857 5 C s
192 7.183310 7 C s 76 6.203971 3 C s
275 -4.656676 10 C s 254 4.550108 9 C s
138 -4.225913 5 C s 47 3.900121 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509560D+00
MO Center= 1.4D+00, 7.5D-01, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.332872 9 C s 192 -7.706316 7 C s
221 -6.059259 8 C s 223 5.220167 8 C py
279 4.408008 10 C s 252 4.076663 9 C py
134 3.171890 5 C s 196 3.119793 7 C s
227 -2.896499 8 C py 283 -2.639222 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516436D+00
MO Center= 1.2D+00, 1.5D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.176778 5 C s 250 -10.598005 9 C s
80 -9.745703 3 C s 139 -8.367015 5 C px
254 8.078957 9 C s 280 7.934596 10 C px
279 6.344965 10 C s 251 6.184252 9 C px
285 4.625462 10 C py 167 4.535734 6 C s
Vector 192 Occ=0.000000D+00 E= 1.525136D+00
MO Center= 1.3D+00, 5.2D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.971319 9 C s 221 -11.919566 8 C s
163 10.274726 6 C s 252 8.210217 9 C py
136 -7.625887 5 C py 223 7.472095 8 C py
76 7.096254 3 C s 227 -7.085069 8 C py
283 -6.898492 10 C s 255 -6.642185 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545308D+00
MO Center= 1.9D+00, 1.2D+00, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.520720 8 C s 250 6.969859 9 C s
139 6.714667 5 C px 134 -6.250642 5 C s
167 -5.835920 6 C s 51 5.064035 2 C s
221 -4.811747 8 C s 227 3.938428 8 C py
80 3.743654 3 C s 82 3.719615 3 C py
Vector 194 Occ=0.000000D+00 E= 1.547338D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.409689 5 C s 192 -7.840754 7 C s
80 6.193955 3 C s 163 -6.156682 6 C s
255 5.968061 9 C px 225 -4.796909 8 C s
221 4.737023 8 C s 51 -4.271111 2 C s
283 4.200456 10 C s 222 -3.801240 8 C px
Vector 195 Occ=0.000000D+00 E= 1.562049D+00
MO Center= 4.2D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.418584 5 C py 163 -6.884610 6 C s
165 6.348064 6 C py 164 6.264620 6 C px
196 6.251369 7 C s 135 6.139317 5 C px
51 5.963835 2 C s 167 -5.867297 6 C s
134 5.831838 5 C s 105 5.578276 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574902D+00
MO Center= 1.3D+00, 3.6D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.789514 10 C s 136 6.625249 5 C py
221 6.544500 8 C s 192 -6.203786 7 C s
250 -5.662037 9 C s 252 -4.350063 9 C py
164 3.826005 6 C px 223 -3.631289 8 C py
281 3.366096 10 C py 255 3.216687 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581257D+00
MO Center= 1.3D+00, 5.5D-02, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.638832 8 C s 80 -9.167170 3 C s
254 7.597425 9 C s 138 -6.778262 5 C s
169 -6.423328 6 C py 196 6.117641 7 C s
192 -5.275654 7 C s 197 -4.995209 7 C px
139 -4.925365 5 C px 227 4.548478 8 C py
Vector 198 Occ=0.000000D+00 E= 1.599657D+00
MO Center= -5.3D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.224430 2 C s 283 -7.112353 10 C s
225 6.483386 8 C s 254 -6.307302 9 C s
196 6.097290 7 C s 250 -5.370126 9 C s
136 -5.323377 5 C py 280 5.119772 10 C px
227 -4.809407 8 C py 221 -4.709357 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626834D+00
MO Center= 1.5D-01, 4.7D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.868852 5 C py 279 8.859663 10 C s
163 -8.509740 6 C s 192 8.000773 7 C s
168 -6.779645 6 C px 281 6.711612 10 C py
196 6.674685 7 C s 76 6.419647 3 C s
165 5.339362 6 C py 254 -4.710707 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635654D+00
MO Center= 1.1D+00, 4.2D-01, -8.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.446490 7 C s 134 13.056383 5 C s
279 -11.598411 10 C s 163 -10.098896 6 C s
221 -9.941270 8 C s 250 9.903417 9 C s
47 -6.710695 2 C s 281 -5.075567 10 C py
136 -4.590288 5 C py 222 4.491499 8 C px
Vector 201 Occ=0.000000D+00 E= 1.656242D+00
MO Center= 1.0D-01, 6.8D-02, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.184184 8 C s 47 8.775516 2 C s
163 -6.737113 6 C s 168 -6.497110 6 C px
51 -6.070969 2 C s 134 5.189965 5 C s
165 4.883912 6 C py 136 4.747449 5 C py
135 4.035074 5 C px 43 -3.997601 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675477D+00
MO Center= -1.7D-01, -2.2D-01, 7.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.659343 2 C s 134 16.673291 5 C s
80 -16.393983 3 C s 279 -15.425322 10 C s
254 11.670141 9 C s 76 -11.129659 3 C s
47 9.595653 2 C s 163 -8.585162 6 C s
138 -8.267850 5 C s 284 -7.100721 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688280D+00
MO Center= 1.4D+00, 3.8D-01, -2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.363756 8 C s 196 -15.618979 7 C s
221 -11.559629 8 C s 138 8.084034 5 C s
192 7.651905 7 C s 283 -7.645350 10 C s
226 -7.167738 8 C px 134 -6.684968 5 C s
250 6.050128 9 C s 284 -5.685527 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695808D+00
MO Center= 1.9D+00, 5.2D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.105101 8 C s 221 -17.549950 8 C s
192 16.218477 7 C s 250 14.799214 9 C s
196 -14.586554 7 C s 279 -12.594787 10 C s
138 11.104321 5 C s 283 -10.044214 10 C s
51 -9.392034 2 C s 163 -9.193489 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704315D+00
MO Center= 1.1D+00, 8.4D-01, 6.5D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.429380 9 C s 163 18.935982 6 C s
51 18.432744 2 C s 139 14.171688 5 C px
192 -12.583543 7 C s 196 11.556810 7 C s
225 10.575522 8 C s 140 -10.036316 5 C py
283 -9.747930 10 C s 167 -9.310532 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708677D+00
MO Center= 8.3D-01, -5.9D-01, 4.9D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.538791 7 C s 279 -16.777131 10 C s
51 -14.165031 2 C s 250 12.980792 9 C s
134 9.558049 5 C s 254 -8.485015 9 C s
163 -8.268982 6 C s 140 -7.845829 5 C py
168 -7.183527 6 C px 221 -5.964450 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746794D+00
MO Center= 1.7D-02, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.060889 7 C s 76 7.802706 3 C s
134 -7.831624 5 C s 138 -6.842448 5 C s
47 -6.552776 2 C s 163 6.253884 6 C s
72 -4.295292 3 C s 225 -4.164429 8 C s
139 -4.139665 5 C px 80 -4.100718 3 C s
Vector 208 Occ=0.000000D+00 E= 1.780514D+00
MO Center= 6.8D-01, 5.1D-01, 8.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.592856 3 C s 47 4.567711 2 C s
135 3.943603 5 C px 138 3.692989 5 C s
225 3.692872 8 C s 76 3.267410 3 C s
254 -2.834513 9 C s 285 -2.575820 10 C py
78 2.495952 3 C py 139 2.506781 5 C px
Vector 209 Occ=0.000000D+00 E= 1.815073D+00
MO Center= -7.5D-01, 3.2D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.970480 2 C s 51 -9.957331 2 C s
168 -7.268697 6 C px 135 5.871020 5 C px
77 5.746913 3 C px 80 5.117332 3 C s
134 -4.802134 5 C s 140 -4.692785 5 C py
225 4.642124 8 C s 255 4.535967 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852622D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.098632 6 C px 227 -8.427393 8 C py
167 7.793245 6 C s 197 7.335188 7 C px
134 -6.268987 5 C s 255 -5.885046 9 C px
51 5.372832 2 C s 165 -5.252575 6 C py
140 5.196220 5 C py 136 -5.078596 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870684D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.698786 5 C s 250 7.459327 9 C s
279 -7.252479 10 C s 163 -6.381519 6 C s
281 -5.048081 10 C py 76 -4.538012 3 C s
6 3.762857 1 Cl s 330 3.416641 14 H s
221 -3.080633 8 C s 235 -2.733301 8 C dxx
Vector 212 Occ=0.000000D+00 E= 1.894741D+00
MO Center= 1.9D-01, -2.8D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.401215 1 Cl s 227 5.873045 8 C py
197 -4.555890 7 C px 283 4.561303 10 C s
255 4.423266 9 C px 47 -3.841275 2 C s
168 -3.644539 6 C px 284 3.659042 10 C px
167 -3.241284 6 C s 51 -3.218150 2 C s
Vector 213 Occ=0.000000D+00 E= 1.919989D+00
MO Center= -7.3D-01, -1.3D-01, -7.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.110497 1 Cl s 225 -4.367607 8 C s
47 -3.748738 2 C s 22 -3.396177 1 Cl s
37 -3.252969 1 Cl dzz 139 -3.134390 5 C px
32 -3.112893 1 Cl dxx 35 -3.103099 1 Cl dyy
135 -2.814227 5 C px 167 2.454006 6 C s
Vector 214 Occ=0.000000D+00 E= 1.947645D+00
MO Center= 4.6D-01, 6.9D-01, 2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.446457 6 C s 227 -4.157371 8 C py
197 3.982245 7 C px 284 -3.366606 10 C px
255 -3.281319 9 C px 283 -3.270362 10 C s
340 3.207293 15 H s 51 -3.182729 2 C s
169 3.167233 6 C py 138 2.979759 5 C s
Vector 215 Occ=0.000000D+00 E= 1.969944D+00
MO Center= -5.9D-01, 3.4D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.265387 1 Cl s 279 7.208414 10 C s
250 -4.508023 9 C s 136 4.389829 5 C py
281 3.005746 10 C py 135 -2.842536 5 C px
47 -2.780099 2 C s 254 2.273915 9 C s
35 -2.243532 1 Cl dyy 22 -2.225001 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054341D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.972567 2 C s 6 -6.113499 1 Cl s
43 -4.602590 2 C s 90 3.865602 3 C dxx
105 -3.608617 4 O s 72 2.886498 3 C s
64 -2.806967 2 C dyy 148 -2.740135 5 C dxx
66 -2.653692 2 C dzz 22 2.627932 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.127294D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.206073 8 C s 135 4.252334 5 C px
223 -4.257800 8 C py 251 -3.955844 9 C px
280 -3.290491 10 C px 279 -3.216611 10 C s
294 3.214428 10 C dxy 136 3.177352 5 C py
252 -3.039679 9 C py 165 2.911435 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151784D+00
MO Center= 2.0D+00, 2.7D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.823394 9 C s 279 -4.794445 10 C s
265 4.270870 9 C dxy 294 3.641693 10 C dxy
236 3.617033 8 C dxy 51 3.573190 2 C s
223 3.104942 8 C py 254 2.412785 9 C s
136 -2.399972 5 C py 196 -2.308787 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188563D+00
MO Center= 5.3D-01, 1.2D+00, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.812828 7 C s 134 -3.270634 5 C s
207 -2.920979 7 C dxy 51 2.776167 2 C s
135 2.771939 5 C px 151 -2.575813 5 C dyy
225 -2.584615 8 C s 164 -2.428956 6 C px
254 -2.006998 9 C s 80 1.987109 3 C s
Vector 220 Occ=0.000000D+00 E= 2.200586D+00
MO Center= 9.0D-01, 9.4D-01, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.320681 8 C dyy 265 -4.661140 9 C dxy
207 4.093479 7 C dxy 279 4.072081 10 C s
178 3.957310 6 C dxy 294 -3.731149 10 C dxy
136 3.416405 5 C py 206 -3.323632 7 C dxx
130 -3.165063 5 C s 47 -3.108897 2 C s
Vector 221 Occ=0.000000D+00 E= 2.240215D+00
MO Center= 3.3D-01, 7.2D-01, 7.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.689417 3 C s 275 -5.449750 10 C s
134 -5.059371 5 C s 151 4.791119 5 C dyy
177 -4.555832 6 C dxx 130 4.167406 5 C s
149 -4.110332 5 C dxy 296 -3.648616 10 C dyy
196 -3.490819 7 C s 188 3.445779 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295816D+00
MO Center= -1.5D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.707835 16 H s 149 4.290390 5 C dxy
91 3.995479 3 C dxy 246 4.009148 9 C s
296 -3.935414 10 C dyy 293 -3.877121 10 C dxx
76 3.546287 3 C s 148 3.552071 5 C dxx
275 -3.511843 10 C s 267 3.426398 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396647D+00
MO Center= 3.1D-01, 2.7D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.360569 10 C dxy 350 -6.360252 16 H s
178 -5.027054 6 C dxy 148 -4.924664 5 C dxx
254 -4.727937 9 C s 296 4.655840 10 C dyy
284 4.510469 10 C px 320 -4.128196 13 H s
151 4.027079 5 C dyy 225 -4.037584 8 C s
Vector 224 Occ=0.000000D+00 E= 2.423691D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.593324 9 C s 51 -2.245573 2 C s
196 2.168646 7 C s 320 1.818964 13 H s
235 1.764578 8 C dxx 330 -1.773042 14 H s
148 1.694730 5 C dxx 17 1.652509 1 Cl py
77 -1.639977 3 C px 178 1.595004 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455449D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.364716 7 C s 225 -2.346903 8 C s
47 2.192994 2 C s 140 -2.176192 5 C py
284 2.107589 10 C px 255 2.087072 9 C px
178 -1.878961 6 C dxy 283 1.850837 10 C s
51 -1.736518 2 C s 22 1.714531 1 Cl s
Vector 226 Occ=0.000000D+00 E= 2.472484D+00
MO Center= 1.3D+00, 2.6D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.654637 15 H s 265 10.019672 9 C dxy
350 -8.478450 16 H s 294 8.138285 10 C dxy
267 -7.935228 9 C dyy 250 6.833932 9 C s
296 6.673911 10 C dyy 330 -6.560462 14 H s
235 6.349279 8 C dxx 246 -6.204591 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517138D+00
MO Center= -2.2D+00, -1.5D+00, -4.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.518779 3 C s 51 5.458863 2 C s
134 3.963491 5 C s 225 -2.922506 8 C s
81 2.477654 3 C px 47 2.218040 2 C s
168 2.169346 6 C px 82 2.100157 3 C py
196 -1.797975 7 C s 139 1.641997 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552342D+00
MO Center= -2.3D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.679139 3 C s 284 6.553789 10 C px
283 4.541154 10 C s 225 -4.438664 8 C s
168 -4.399161 6 C px 254 -4.383787 9 C s
255 4.102933 9 C px 279 4.058799 10 C s
196 3.897406 7 C s 227 3.713921 8 C py
Vector 229 Occ=0.000000D+00 E= 2.564321D+00
MO Center= -2.1D+00, -1.6D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.963312 2 C s 50 -1.715588 2 C pz
151 1.487569 5 C dyy 265 1.449608 9 C dxy
294 1.337542 10 C dxy 16 -1.241825 1 Cl px
225 1.235867 8 C s 78 1.222170 3 C py
105 1.221676 4 O s 17 -1.157529 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636806D+00
MO Center= -1.6D+00, -5.4D-01, 1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.527581 2 C s 149 -3.664859 5 C dxy
196 -3.189742 7 C s 250 -3.189473 9 C s
91 -3.084364 3 C dxy 82 2.997393 3 C py
81 2.922862 3 C px 134 2.533158 5 C s
296 -2.488786 10 C dyy 168 2.420608 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647731D+00
MO Center= -2.1D+00, -1.3D+00, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.654906 3 C s 284 3.919460 10 C px
105 3.861218 4 O s 254 -3.788633 9 C s
51 -3.747216 2 C s 255 3.500137 9 C px
285 -3.102034 10 C py 227 2.649588 8 C py
283 2.636641 10 C s 78 -2.600760 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675144D+00
MO Center= -1.4D+00, -3.2D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.155738 10 C s 196 4.197548 7 C s
149 -4.050127 5 C dxy 51 3.714240 2 C s
91 -3.609446 3 C dxy 138 -3.454529 5 C s
296 -3.405470 10 C dyy 250 -3.338584 9 C s
350 3.329385 16 H s 275 -3.287234 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732496D+00
MO Center= -1.6D+00, 8.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.601191 4 O s 78 -5.644853 3 C py
107 -4.479155 4 O py 47 -4.400878 2 C s
134 -4.364455 5 C s 51 -4.082199 2 C s
91 3.671304 3 C dxy 109 3.618073 4 O s
77 3.346099 3 C px 72 -3.140001 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801414D+00
MO Center= -1.0D+00, -8.2D-01, 7.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.981870 1 Cl s 105 -3.215218 4 O s
51 -2.736112 2 C s 225 2.724179 8 C s
134 2.591831 5 C s 196 -2.068765 7 C s
279 -1.638320 10 C s 78 1.580988 3 C py
22 1.473120 1 Cl s 138 1.424974 5 C s
Vector 235 Occ=0.000000D+00 E= 2.818937D+00
MO Center= 8.4D-01, -8.4D-02, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.181839 1 Cl s 51 -3.026336 2 C s
80 2.654461 3 C s 138 2.222606 5 C s
139 2.124709 5 C px 250 2.029451 9 C s
254 -1.959781 9 C s 47 -1.889934 2 C s
196 -1.807483 7 C s 279 -1.643121 10 C s
Vector 236 Occ=0.000000D+00 E= 2.915882D+00
MO Center= -1.9D-01, -4.9D-02, 3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.015140 3 C s 47 3.026067 2 C s
300 -2.868525 11 H s 196 -2.688954 7 C s
285 -2.564029 10 C py 76 -2.221478 3 C s
256 2.123836 9 C py 284 2.022928 10 C px
138 1.894455 5 C s 255 1.888867 9 C px
Vector 237 Occ=0.000000D+00 E= 2.965044D+00
MO Center= 2.2D+00, 2.5D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.162102 8 C pz 279 1.046837 10 C s
196 -0.893541 7 C s 216 -0.885521 8 C pz
352 -0.873465 16 H s 302 0.846712 11 H s
76 -0.834984 3 C s 135 -0.790286 5 C px
278 -0.756722 10 C pz 168 0.698208 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972488D+00
MO Center= 1.9D+00, 5.5D-01, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.409403 2 C s 139 2.556360 5 C px
254 -2.289507 9 C s 82 2.054238 3 C py
81 1.686745 3 C px 283 -1.644709 10 C s
279 -1.596564 10 C s 83 -1.355253 3 C pz
227 -1.335841 8 C py 135 1.300467 5 C px
Vector 239 Occ=0.000000D+00 E= 2.987109D+00
MO Center= -1.5D-01, -3.9D-01, 4.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.363719 9 C s 310 3.907570 12 H s
51 3.825231 2 C s 80 -3.475026 3 C s
340 3.389052 15 H s 134 2.698302 5 C s
77 -2.531270 3 C px 284 -2.234781 10 C px
135 -2.119625 5 C px 48 2.078873 2 C px
Vector 240 Occ=0.000000D+00 E= 3.011329D+00
MO Center= 1.7D+00, 6.1D-02, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872409 2 C s 254 -3.601059 9 C s
340 -3.088799 15 H s 330 -2.610334 14 H s
310 2.568311 12 H s 196 2.303525 7 C s
139 2.258447 5 C px 250 -1.974654 9 C s
252 -1.949754 9 C py 167 -1.672939 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034812D+00
MO Center= 7.0D-01, 2.4D-01, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.084874 2 C s 310 -2.462156 12 H s
81 1.987116 3 C px 139 1.664011 5 C px
163 1.578954 6 C s 135 -1.378531 5 C px
168 1.382429 6 C px 43 1.363365 2 C s
254 -1.244318 9 C s 83 -1.213743 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060196D+00
MO Center= 9.1D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.236431 2 C s 300 -3.899088 11 H s
76 -3.327517 3 C s 78 2.599917 3 C py
163 2.342028 6 C s 135 -2.100272 5 C px
48 1.851755 2 C px 350 1.705361 16 H s
136 -1.477874 5 C py 77 -1.460114 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091955D+00
MO Center= -8.8D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.603971 2 C s 279 2.489429 10 C s
47 -2.295148 2 C s 196 -2.058620 7 C s
134 -1.943856 5 C s 76 1.782701 3 C s
250 -1.737016 9 C s 78 -1.619593 3 C py
310 1.513969 12 H s 254 1.154814 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134021D+00
MO Center= 6.7D-01, 9.5D-01, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.805766 13 H s 350 -4.232406 16 H s
163 3.793879 6 C s 281 -3.374959 10 C py
159 -3.199944 6 C s 279 -3.144687 10 C s
196 3.096780 7 C s 250 3.027890 9 C s
165 -2.695061 6 C py 192 -2.518050 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149626D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.643935 5 C s 330 3.637076 14 H s
225 3.396824 8 C s 283 -3.234585 10 C s
51 3.167736 2 C s 76 -3.017627 3 C s
222 -3.016861 8 C px 163 -2.659724 6 C s
47 2.520484 2 C s 221 2.347860 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196470D+00
MO Center= 1.2D+00, 1.7D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.080054 2 C s 167 -3.860831 6 C s
135 3.742007 5 C px 47 3.565236 2 C s
221 3.494499 8 C s 139 3.439684 5 C px
254 -3.432047 9 C s 279 -3.196921 10 C s
196 3.102196 7 C s 105 -3.079779 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228556D+00
MO Center= 4.6D-01, 3.1D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.544595 3 C s 225 2.520539 8 C s
284 -2.430882 10 C px 167 1.858240 6 C s
283 -1.843926 10 C s 81 -1.803679 3 C px
149 1.648613 5 C dxy 227 -1.624617 8 C py
255 -1.530903 9 C px 80 -1.451481 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248007D+00
MO Center= 1.2D+00, 2.5D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.958743 2 C s 47 1.823879 2 C s
300 -1.633992 11 H s 284 -1.522965 10 C px
221 1.485760 8 C s 196 -1.419984 7 C s
168 1.254695 6 C px 80 -1.206171 3 C s
197 1.067295 7 C px 255 -1.031161 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270614D+00
MO Center= 7.0D-01, 6.2D-01, 3.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.496956 6 C s 168 3.192539 6 C px
196 -3.097243 7 C s 254 2.904120 9 C s
105 -2.598487 4 O s 284 -2.579094 10 C px
140 2.314624 5 C py 350 -2.069749 16 H s
296 1.891675 10 C dyy 255 -1.864190 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279987D+00
MO Center= 1.6D+00, 6.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.224203 6 C px 196 -2.112050 7 C s
51 1.733012 2 C s 254 1.579535 9 C s
140 1.284606 5 C py 167 1.223529 6 C s
284 -1.150387 10 C px 197 1.111161 7 C px
300 -1.052088 11 H s 255 -1.006283 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303840D+00
MO Center= 2.4D-02, 7.0D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.350299 4 O s 167 -2.767721 6 C s
80 2.689357 3 C s 254 -2.467497 9 C s
168 -2.448456 6 C px 279 2.415045 10 C s
140 -2.397265 5 C py 221 2.140698 8 C s
227 2.056531 8 C py 109 -2.040063 4 O s
Vector 252 Occ=0.000000D+00 E= 3.336307D+00
MO Center= -2.9D-01, -5.9D-02, 5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.909796 2 C s 51 2.505412 2 C s
310 2.498123 12 H s 225 2.457235 8 C s
48 2.256316 2 C px 139 1.930101 5 C px
105 -1.902669 4 O s 167 -1.880752 6 C s
300 -1.674712 11 H s 82 1.586464 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339601D+00
MO Center= 8.8D-02, 3.1D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.953406 4 O s 80 5.662240 3 C s
134 -3.225392 5 C s 284 2.975155 10 C px
254 -2.917986 9 C s 250 2.646305 9 C s
225 -2.392222 8 C s 47 -2.257170 2 C s
255 2.248444 9 C px 78 -2.133391 3 C py
Vector 254 Occ=0.000000D+00 E= 3.365104D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.292768 4 O s 51 4.560408 2 C s
134 3.934131 5 C s 279 -3.723271 10 C s
80 3.354187 3 C s 221 -3.038573 8 C s
163 -2.479880 6 C s 252 2.446355 9 C py
250 2.422794 9 C s 281 -2.331829 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383749D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.880976 5 C s 221 -6.568315 8 C s
279 -6.353941 10 C s 250 6.070970 9 C s
225 4.839664 8 C s 163 -4.661550 6 C s
281 -4.189318 10 C py 252 3.644628 9 C py
283 -3.338986 10 C s 135 3.141766 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419836D+00
MO Center= 1.0D+00, 7.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.489049 9 C s 105 -3.317821 4 O s
320 2.318408 13 H s 164 2.218044 6 C px
47 2.175557 2 C s 78 2.134921 3 C py
280 -2.035805 10 C px 279 -1.934873 10 C s
300 -1.915229 11 H s 169 -1.772680 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437904D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.522374 5 C s 300 -3.117977 11 H s
47 -2.999408 2 C s 43 2.493134 2 C s
225 2.164456 8 C s 51 -2.086381 2 C s
62 -1.916681 2 C dxy 105 -1.915487 4 O s
310 -1.750819 12 H s 283 -1.693385 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462840D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.023001 9 C s 76 -2.267074 3 C s
80 -1.801860 3 C s 134 1.799325 5 C s
283 -1.504774 10 C s 285 1.453438 10 C py
139 -1.402308 5 C px 246 -1.283108 9 C s
256 -1.256616 9 C py 284 -1.193765 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467427D+00
MO Center= 1.8D+00, 1.5D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.516507 9 C s 196 2.177269 7 C s
139 -1.871438 5 C px 80 -1.806839 3 C s
135 -1.748440 5 C px 246 -1.737279 9 C s
138 -1.675570 5 C s 136 1.524412 5 C py
76 -1.381388 3 C s 330 -1.381306 14 H s
Vector 260 Occ=0.000000D+00 E= 3.483819D+00
MO Center= 1.1D+00, 2.0D-01, -4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.879330 5 C px 255 1.849735 9 C px
167 -1.630745 6 C s 139 1.545863 5 C px
226 -1.530892 8 C px 196 -1.408316 7 C s
264 1.383627 9 C dxx 80 1.338628 3 C s
227 1.308232 8 C py 281 -1.309578 10 C py
Vector 261 Occ=0.000000D+00 E= 3.490026D+00
MO Center= 1.1D+00, 4.6D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.573877 8 C s 51 2.239872 2 C s
134 -2.167267 5 C s 105 -1.801592 4 O s
225 -1.585445 8 C s 340 -1.457952 15 H s
47 1.372998 2 C s 78 1.226722 3 C py
22 -1.036127 1 Cl s 279 1.038730 10 C s
Vector 262 Occ=0.000000D+00 E= 3.499116D+00
MO Center= -6.8D-01, -5.2D-01, 5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.186538 5 C s 250 3.490907 9 C s
51 -3.349521 2 C s 76 2.559323 3 C s
225 2.518774 8 C s 163 -2.465412 6 C s
105 -2.440128 4 O s 135 2.451165 5 C px
279 -2.331164 10 C s 281 -2.195415 10 C py
Vector 263 Occ=0.000000D+00 E= 3.509692D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.030006 9 C s 51 2.394246 2 C s
47 2.088650 2 C s 76 -2.057166 3 C s
251 -1.643968 9 C px 330 -1.579576 14 H s
80 -1.522856 3 C s 164 1.481226 6 C px
246 -1.442036 9 C s 222 1.378193 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541849D+00
MO Center= 6.1D-01, 4.3D-01, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.269283 9 C s 163 -2.480453 6 C s
76 2.368448 3 C s 80 -2.334474 3 C s
225 2.083739 8 C s 284 -1.966636 10 C px
105 -1.895525 4 O s 279 -1.858663 10 C s
280 -1.562383 10 C px 136 1.249448 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558857D+00
MO Center= 1.3D+00, 4.2D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.608538 6 C s 250 -3.974547 9 C s
279 3.569049 10 C s 138 -2.865066 5 C s
281 2.617314 10 C py 225 -2.365175 8 C s
135 -2.244896 5 C px 192 -1.975148 7 C s
254 1.944505 9 C s 196 1.914609 7 C s
Vector 266 Occ=0.000000D+00 E= 3.561239D+00
MO Center= 5.3D-01, 2.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.228414 5 C s 76 -2.159692 3 C s
78 2.147599 3 C py 80 2.122382 3 C s
279 -2.016890 10 C s 136 -1.909802 5 C py
281 -1.873008 10 C py 254 -1.547636 9 C s
285 -1.466721 10 C py 47 1.428165 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586575D+00
MO Center= 1.0D-01, 3.0D-02, 3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.928472 5 C s 51 2.574158 2 C s
78 2.101413 3 C py 136 -1.745475 5 C py
275 -1.655031 10 C s 192 -1.524988 7 C s
350 1.354977 16 H s 296 -1.311491 10 C dyy
76 -1.298178 3 C s 62 1.267818 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599249D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.892797 8 C s 134 3.739721 5 C s
279 3.658564 10 C s 221 -3.526658 8 C s
192 -2.725268 7 C s 256 2.670770 9 C py
252 2.250812 9 C py 149 -2.084499 5 C dxy
285 -2.031475 10 C py 76 -1.914180 3 C s
Vector 269 Occ=0.000000D+00 E= 3.619906D+00
MO Center= 9.1D-01, 2.2D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.287222 10 C s 134 -5.776841 5 C s
250 -4.883343 9 C s 275 -3.241948 10 C s
281 3.221498 10 C py 221 2.985818 8 C s
136 2.554218 5 C py 252 -2.475425 9 C py
340 -2.197419 15 H s 246 2.077703 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647891D+00
MO Center= 1.1D+00, 4.6D-01, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.041388 3 C s 221 5.992119 8 C s
192 -4.796206 7 C s 168 -4.051759 6 C px
254 -3.904047 9 C s 340 -3.518931 15 H s
135 3.454753 5 C px 252 -3.397657 9 C py
136 3.315223 5 C py 139 3.017048 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659029D+00
MO Center= 1.8D-01, 6.2D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.562067 2 C s 79 -1.343263 3 C pz
94 1.316143 3 C dyz 250 -1.314305 9 C s
167 -1.265759 6 C s 49 1.251782 2 C py
81 1.173346 3 C px 310 -1.154397 12 H s
64 1.131294 2 C dyy 284 1.109802 10 C px
Vector 272 Occ=0.000000D+00 E= 3.663905D+00
MO Center= 4.7D-01, 4.0D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.750061 10 C s 134 -4.387595 5 C s
250 -4.005820 9 C s 221 3.606743 8 C s
105 3.423697 4 O s 136 3.093604 5 C py
192 -3.047178 7 C s 254 -2.999963 9 C s
78 -2.611632 3 C py 139 2.469879 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671322D+00
MO Center= -3.1D-01, -2.7D-01, 4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.646562 9 C s 47 -5.939735 2 C s
279 -5.277953 10 C s 51 4.173641 2 C s
221 -4.194328 8 C s 192 4.146558 7 C s
80 -3.641073 3 C s 134 3.619076 5 C s
254 3.155120 9 C s 196 -2.828855 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678052D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.242664 9 C s 134 -5.092804 5 C s
80 4.908248 3 C s 139 4.097209 5 C px
138 3.282176 5 C s 225 3.242751 8 C s
163 2.706302 6 C s 283 -2.584689 10 C s
192 -2.430693 7 C s 164 -2.097964 6 C px
Vector 275 Occ=0.000000D+00 E= 3.694677D+00
MO Center= 5.1D-01, 3.0D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.269397 3 C s 250 5.071942 9 C s
279 -4.184366 10 C s 135 4.082303 5 C px
221 -3.346199 8 C s 163 -3.060644 6 C s
51 -2.759319 2 C s 280 -2.756883 10 C px
251 -2.122148 9 C px 77 1.833115 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731501D+00
MO Center= 1.5D+00, 3.3D-02, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.354323 10 C s 47 -3.380531 2 C s
80 -3.073390 3 C s 136 2.486316 5 C py
138 -2.454041 5 C s 78 -2.229266 3 C py
192 -2.174430 7 C s 134 -2.072132 5 C s
196 1.815962 7 C s 135 -1.783730 5 C px
Vector 277 Occ=0.000000D+00 E= 3.735416D+00
MO Center= 1.1D+00, 9.9D-02, -1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.105924 10 C s 136 5.407291 5 C py
134 -4.020820 5 C s 78 -3.587177 3 C py
105 3.022836 4 O s 47 -2.969842 2 C s
149 -2.395076 5 C dxy 163 -2.274582 6 C s
164 1.714178 6 C px 294 -1.720256 10 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750906D+00
MO Center= 1.1D+00, 2.2D-01, -2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.011595 10 C s 136 1.779572 5 C py
254 1.711990 9 C s 80 -1.648709 3 C s
310 -1.458945 12 H s 139 -1.425520 5 C px
134 1.282833 5 C s 192 -1.209012 7 C s
44 -1.157574 2 C px 47 -1.150607 2 C s
Vector 279 Occ=0.000000D+00 E= 3.769108D+00
MO Center= 3.6D-01, 1.2D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.931018 10 C s 250 -4.521575 9 C s
51 4.069909 2 C s 192 -3.934808 7 C s
136 3.493659 5 C py 138 -3.366248 5 C s
135 -3.067019 5 C px 196 3.028998 7 C s
80 -2.723635 3 C s 281 2.717207 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774187D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.936726 6 C s 192 -3.392144 7 C s
221 2.061714 8 C s 136 -1.976196 5 C py
134 -1.798651 5 C s 250 -1.518143 9 C s
51 1.311352 2 C s 94 -1.271477 3 C dyz
76 1.176854 3 C s 152 1.108421 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806528D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.438769 7 C s 254 -3.691749 9 C s
196 2.975660 7 C s 221 -2.372373 8 C s
77 -2.339178 3 C px 163 -2.235229 6 C s
340 -2.072190 15 H s 267 2.055792 9 C dyy
135 -1.914726 5 C px 227 -1.906135 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818348D+00
MO Center= 1.4D+00, 9.7D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.445881 7 C s 221 -4.211620 8 C s
279 -3.449086 10 C s 250 3.060307 9 C s
227 -3.005477 8 C py 255 -2.600340 9 C px
196 2.499227 7 C s 76 -2.448845 3 C s
136 -2.432009 5 C py 222 2.401843 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825934D+00
MO Center= 1.3D+00, 6.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.394013 6 C s 192 -7.059857 7 C s
250 -5.793704 9 C s 134 -5.582680 5 C s
221 4.688649 8 C s 136 -4.217899 5 C py
279 3.552143 10 C s 135 -3.391338 5 C px
165 -3.388398 6 C py 280 2.777577 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848281D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.956625 5 C s 192 6.691357 7 C s
221 -5.437232 8 C s 163 -5.184712 6 C s
227 3.679749 8 C py 279 -3.607017 10 C s
194 -3.083943 7 C py 223 -2.997291 8 C py
281 -3.000664 10 C py 168 -2.688619 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868793D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.107236 7 C s 163 -9.234442 6 C s
279 -9.199511 10 C s 221 -8.307985 8 C s
134 7.938151 5 C s 250 7.050929 9 C s
135 5.967743 5 C px 281 -4.267128 10 C py
194 -3.576514 7 C py 222 3.236705 8 C px
Vector 286 Occ=0.000000D+00 E= 3.874282D+00
MO Center= 3.1D-01, 4.8D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.984307 7 C s 279 -8.533119 10 C s
51 7.400060 2 C s 250 6.921416 9 C s
221 -5.659240 8 C s 225 -5.565738 8 C s
163 -5.324371 6 C s 134 4.535189 5 C s
135 4.111780 5 C px 164 -3.464860 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915855D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -4.439518 8 C s 76 4.385041 3 C s
135 4.059165 5 C px 254 -3.765687 9 C s
192 3.652875 7 C s 250 3.456242 9 C s
163 -2.980938 6 C s 275 2.915446 10 C s
279 -2.906370 10 C s 77 2.778278 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928245D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.704162 8 C s 163 -3.577791 6 C s
135 3.465275 5 C px 192 3.080257 7 C s
196 3.013727 7 C s 51 2.957272 2 C s
254 -2.837500 9 C s 76 2.807375 3 C s
279 -2.784443 10 C s 250 2.643583 9 C s
Vector 289 Occ=0.000000D+00 E= 3.951014D+00
MO Center= 9.6D-01, 5.4D-01, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.204440 7 C s 163 -4.149052 6 C s
192 3.098163 7 C s 254 -3.111416 9 C s
76 2.765022 3 C s 47 -2.391732 2 C s
236 -2.131010 8 C dxy 225 -2.100344 8 C s
105 2.041298 4 O s 340 2.032759 15 H s
Vector 290 Occ=0.000000D+00 E= 4.001240D+00
MO Center= 6.5D-01, 3.5D-01, 5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.681304 10 C dyy 350 -4.249012 16 H s
135 -3.680328 5 C px 149 3.257328 5 C dxy
51 -3.099067 2 C s 225 -3.063454 8 C s
340 2.882932 15 H s 265 2.768817 9 C dxy
91 2.719455 3 C dxy 267 -2.495165 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019789D+00
MO Center= 9.3D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.058509 8 C s 168 -3.937592 6 C px
196 3.910209 7 C s 265 3.918327 9 C dxy
279 -3.780767 10 C s 294 3.655572 10 C dxy
135 3.634878 5 C px 350 -3.447328 16 H s
340 3.237550 15 H s 134 2.976414 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056262D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.409420 3 C px 105 2.228184 4 O s
254 -2.190320 9 C s 135 2.026018 5 C px
167 -2.016185 6 C s 139 1.971156 5 C px
80 1.920319 3 C s 255 1.531880 9 C px
284 1.511268 10 C px 81 1.428598 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102677D+00
MO Center= 2.0D+00, -4.4D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.906009 3 C s 192 2.827596 7 C s
294 -2.775171 10 C dxy 265 -2.112877 9 C dxy
254 -1.890408 9 C s 51 -1.873683 2 C s
284 1.871222 10 C px 138 1.846227 5 C s
151 -1.786765 5 C dyy 163 -1.742953 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117286D+00
MO Center= 1.1D+00, 2.9D-02, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.381160 9 C dxy 196 3.160568 7 C s
168 -2.602286 6 C px 294 2.532321 10 C dxy
254 -2.489631 9 C s 167 -2.340438 6 C s
284 2.155447 10 C px 178 -2.061932 6 C dxy
340 1.911900 15 H s 140 -1.887328 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124765D+00
MO Center= 1.3D+00, 3.3D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.466157 8 C py 283 3.974131 10 C s
168 -3.952140 6 C px 136 3.689291 5 C py
294 -3.567174 10 C dxy 149 3.333738 5 C dxy
197 -3.305421 7 C px 255 3.298904 9 C px
51 -3.162085 2 C s 284 3.091342 10 C px
Vector 296 Occ=0.000000D+00 E= 4.150099D+00
MO Center= 6.6D-01, -3.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.433484 9 C s 80 3.337533 3 C s
134 -2.966210 5 C s 76 2.829264 3 C s
51 -2.741281 2 C s 138 1.598415 5 C s
77 1.551362 3 C px 265 1.474944 9 C dxy
140 -1.441082 5 C py 284 1.365762 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158959D+00
MO Center= 2.0D+00, -4.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.759067 3 C s 80 1.755289 3 C s
254 -1.526218 9 C s 250 1.280660 9 C s
192 1.269794 7 C s 134 -1.171303 5 C s
51 -1.151104 2 C s 284 1.045881 10 C px
225 -0.994526 8 C s 163 -0.801369 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170740D+00
MO Center= 1.0D+00, 1.9D+00, 3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.820782 3 C s 254 -1.736277 9 C s
51 -1.310384 2 C s 192 1.315762 7 C s
168 -1.288934 6 C px 221 -1.271077 8 C s
76 1.264067 3 C s 139 1.164391 5 C px
225 1.049669 8 C s 135 1.028771 5 C px
Vector 299 Occ=0.000000D+00 E= 4.190930D+00
MO Center= -5.2D-01, -1.2D-01, 7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.778620 5 C s 279 -5.778744 10 C s
51 4.527352 2 C s 76 -3.952342 3 C s
163 -2.622782 6 C s 281 -2.320405 10 C py
275 2.270792 10 C s 192 2.155680 7 C s
130 -2.081939 5 C s 80 -1.777335 3 C s
Vector 300 Occ=0.000000D+00 E= 4.222854D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.459030 5 C s 279 -3.391739 10 C s
76 -2.619627 3 C s 192 2.323804 7 C s
275 1.882045 10 C s 130 -1.756621 5 C s
221 -1.751027 8 C s 250 1.630606 9 C s
91 1.596094 3 C dxy 136 -1.464712 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235319D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.887166 2 C s 196 -3.787955 7 C s
221 -3.705028 8 C s 330 -3.571992 14 H s
235 3.478100 8 C dxx 217 3.147939 8 C s
149 -2.521822 5 C dxy 279 2.499839 10 C s
225 2.174092 8 C s 267 -2.036989 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245887D+00
MO Center= 7.4D-01, -1.2D-01, 9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.023802 8 C s 192 4.686927 7 C s
250 4.448128 9 C s 225 3.726925 8 C s
340 3.725823 15 H s 246 -3.521338 9 C s
267 -3.147431 9 C dyy 51 -3.092797 2 C s
279 -2.617490 10 C s 163 -2.461918 6 C s
Vector 303 Occ=0.000000D+00 E= 4.249020D+00
MO Center= 9.9D-01, 5.1D-01, -5.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.331572 6 C s 149 3.288953 5 C dxy
254 -2.991178 9 C s 178 2.662776 6 C dxy
80 2.513524 3 C s 136 -2.517896 5 C py
320 2.509447 13 H s 265 -2.411429 9 C dxy
279 -2.316585 10 C s 330 -2.304053 14 H s
Vector 304 Occ=0.000000D+00 E= 4.272367D+00
MO Center= 7.1D-01, 7.7D-02, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.453972 13 H s 163 3.075242 6 C s
180 -2.696125 6 C dyy 159 -2.653837 6 C s
51 2.601371 2 C s 148 2.512701 5 C dxx
76 -2.487139 3 C s 178 2.424962 6 C dxy
47 2.394127 2 C s 265 2.178661 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291174D+00
MO Center= 8.9D-01, 1.7D-01, 6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.424474 10 C s 134 7.934926 5 C s
250 6.046652 9 C s 163 -3.681246 6 C s
51 -3.617345 2 C s 130 -3.339735 5 C s
139 -2.933810 5 C px 296 2.801196 10 C dyy
148 -2.761008 5 C dxx 221 -2.615440 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333505D+00
MO Center= -7.4D-02, -5.0D-01, 6.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.205852 10 C s 250 -3.749006 9 C s
47 2.616535 2 C s 51 2.557459 2 C s
221 2.546179 8 C s 254 2.508099 9 C s
225 -2.200126 8 C s 275 -2.184609 10 C s
296 -2.161587 10 C dyy 350 2.046232 16 H s
Vector 307 Occ=0.000000D+00 E= 4.351002D+00
MO Center= 1.5D+00, 4.2D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.248128 9 C s 279 -6.091689 10 C s
192 3.632800 7 C s 196 -3.398064 7 C s
148 3.241611 5 C dxx 221 -3.020931 8 C s
164 -2.797066 6 C px 320 2.604620 13 H s
251 -2.513555 9 C px 168 2.467808 6 C px
Vector 308 Occ=0.000000D+00 E= 4.368297D+00
MO Center= 9.8D-01, 1.8D-01, 4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.451944 8 C s 250 5.951053 9 C s
279 -4.970971 10 C s 196 -4.841597 7 C s
350 -4.675714 16 H s 192 4.641704 7 C s
275 4.175218 10 C s 296 3.845737 10 C dyy
159 3.690212 6 C s 246 -3.667262 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423626D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.476324 8 C s 250 -4.785507 9 C s
223 -4.514679 8 C py 252 -4.207872 9 C py
283 3.089698 10 C s 225 -3.047723 8 C s
227 2.971199 8 C py 265 2.974593 9 C dxy
281 2.942969 10 C py 255 2.886787 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487693D+00
MO Center= 1.5D+00, -2.9D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.716645 9 C s 196 3.584204 7 C s
246 -3.384081 9 C s 238 2.843418 8 C dyy
275 2.843248 10 C s 264 -2.724338 9 C dxx
134 -2.631945 5 C s 254 -2.642870 9 C s
280 -2.431615 10 C px 217 2.341019 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520678D+00
MO Center= 1.4D+00, 5.0D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.175253 5 C py 280 -6.049936 10 C px
223 -4.991206 8 C py 227 5.003548 8 C py
163 -4.646315 6 C s 164 4.364428 6 C px
168 -4.369484 6 C px 251 -4.343521 9 C px
165 4.243259 6 C py 197 -3.907446 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547925D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.480156 10 C dxy 350 -6.479629 16 H s
265 5.923895 9 C dxy 340 5.776364 15 H s
196 -5.004472 7 C s 279 4.901810 10 C s
254 4.483869 9 C s 296 4.419795 10 C dyy
192 4.264208 7 C s 250 -3.604115 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627927D+00
MO Center= 1.1D+00, 3.9D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.066602 5 C s 151 -5.563084 5 C dyy
340 5.230322 15 H s 246 -4.515001 9 C s
163 -4.268757 6 C s 267 -4.192534 9 C dyy
130 -4.140311 5 C s 275 4.071133 10 C s
178 3.978194 6 C dxy 293 3.906665 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709212D+00
MO Center= -2.0D+00, -1.5D+00, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.682970 1 Cl s 51 -6.490276 2 C s
5 6.133503 1 Cl s 32 -4.384772 1 Cl dxx
35 -4.347823 1 Cl dyy 37 -4.333927 1 Cl dzz
4 -3.584359 1 Cl s 26 -3.046142 1 Cl dxx
29 -3.053256 1 Cl dyy 31 -3.050353 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.717306D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.535437 3 C s 51 4.873213 2 C s
80 -4.651523 3 C s 178 4.015219 6 C dxy
320 3.914585 13 H s 330 -3.932865 14 H s
254 3.810390 9 C s 163 -3.758935 6 C s
148 3.727554 5 C dxx 225 -3.445552 8 C s
Vector 316 Occ=0.000000D+00 E= 4.842211D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.338629 5 C px 250 3.203802 9 C s
80 2.844632 3 C s 320 2.736526 13 H s
138 2.652713 5 C s 178 2.633838 6 C dxy
163 -2.280248 6 C s 254 -2.158605 9 C s
196 -1.954816 7 C s 225 1.801244 8 C s
Vector 317 Occ=0.000000D+00 E= 4.865296D+00
MO Center= -2.6D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.916338 2 C s 279 2.874093 10 C s
294 2.477137 10 C dxy 350 -2.366972 16 H s
167 -2.315426 6 C s 192 -2.192917 7 C s
330 2.160897 14 H s 163 2.025940 6 C s
22 -1.929237 1 Cl s 81 1.787025 3 C px
Vector 318 Occ=0.000000D+00 E= 4.990314D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.706438 2 C s 134 -3.187574 5 C s
178 -2.614163 6 C dxy 139 2.598040 5 C px
151 2.449449 5 C dyy 254 -2.157840 9 C s
167 -2.056454 6 C s 225 2.046979 8 C s
279 1.978299 10 C s 221 1.856440 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111907D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.913736 5 C s 80 3.820340 3 C s
139 3.588332 5 C px 225 3.378676 8 C s
196 -3.299910 7 C s 254 -2.384295 9 C s
51 -2.151883 2 C s 131 -1.914464 5 C px
285 -1.576864 10 C py 169 1.432970 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210603D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.359218 5 C px 83 -1.346624 3 C pz
51 1.256465 2 C s 80 1.177016 3 C s
91 1.176037 3 C dxy 53 1.105766 2 C py
81 1.071844 3 C px 104 1.042132 4 O pz
57 0.923253 2 C dxz 196 -0.914999 7 C s
Vector 321 Occ=0.000000D+00 E= 5.227039D+00
MO Center= 6.9D-01, 1.5D+00, -3.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.667869 8 C s 168 2.539908 6 C px
254 2.269107 9 C s 140 1.909685 5 C py
226 1.812807 8 C px 167 1.734397 6 C s
189 -1.363707 7 C px 80 -1.330452 3 C s
322 1.296792 13 H s 196 -1.195923 7 C s
Vector 322 Occ=0.000000D+00 E= 5.243420D+00
MO Center= 2.2D+00, 2.7D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.893056 5 C dxy 267 1.799479 9 C dyy
350 1.575152 16 H s 161 1.447589 6 C py
217 -1.444296 8 C s 132 1.401599 5 C py
218 1.375416 8 C px 246 1.357799 9 C s
277 1.348668 10 C py 294 -1.301644 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262959D+00
MO Center= -7.0D-01, 7.3D-01, 5.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.062630 2 C s 225 1.816506 8 C s
283 -1.611644 10 C s 149 -1.361199 5 C dxy
80 -1.297427 3 C s 280 1.298312 10 C px
250 -1.231672 9 C s 91 -1.222037 3 C dxy
136 -1.188128 5 C py 284 -1.131611 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321945D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.274615 9 C dxy 294 3.237476 10 C dxy
296 2.841839 10 C dyy 340 2.655529 15 H s
350 -2.661776 16 H s 267 -2.525801 9 C dyy
246 -2.400681 9 C s 275 2.353207 10 C s
76 -2.103854 3 C s 196 -2.033389 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375537D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.802038 5 C dxy 276 -2.424332 10 C px
227 2.362855 8 C py 51 -2.349684 2 C s
219 -2.185039 8 C py 247 -2.184608 9 C px
132 2.112946 5 C py 283 2.088636 10 C s
236 1.970231 8 C dxy 255 1.834111 9 C px
Vector 326 Occ=0.000000D+00 E= 5.553062D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.648317 5 C dxy 47 -3.197778 2 C s
135 -3.071111 5 C px 77 -2.939216 3 C px
167 -2.571459 6 C s 51 2.122422 2 C s
196 2.117664 7 C s 138 -2.006159 5 C s
296 1.973082 10 C dyy 91 1.914216 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381897D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.538615 3 C dxy 73 2.078473 3 C px
74 -1.971018 3 C py 103 -1.876928 4 O py
151 1.883688 5 C dyy 163 1.824505 6 C s
294 1.702596 10 C dxy 72 -1.515530 3 C s
93 -1.500247 3 C dyy 102 1.468962 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958348D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.534737 2 C s 196 1.381148 7 C s
225 -1.312497 8 C s 284 1.294839 10 C px
115 1.264638 4 O dxz 167 -1.070074 6 C s
117 0.862769 4 O dyz 138 -0.802571 5 C s
283 0.780172 10 C s 255 0.738183 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023580D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.835833 2 C s 139 1.310581 5 C px
91 -1.300858 3 C dxy 196 -1.241616 7 C s
138 1.124249 5 C s 47 -1.076437 2 C s
283 -1.070511 10 C s 80 1.039512 3 C s
254 -1.029546 9 C s 225 1.019602 8 C s
Vector 330 Occ=0.000000D+00 E= 7.193897D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.418540 4 O dyz 115 -1.161778 4 O dxz
123 -1.047463 4 O dyz 134 -0.861729 5 C s
121 0.853993 4 O dxz 136 0.810397 5 C py
94 -0.661966 3 C dyz 279 0.574886 10 C s
92 0.549993 3 C dxz 135 0.549684 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409318D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.591412 5 C dxy 80 1.363325 3 C s
91 1.326150 3 C dxy 279 -1.264141 10 C s
93 1.235985 3 C dyy 138 1.220268 5 C s
105 -1.141228 4 O s 47 1.124469 2 C s
106 -1.116717 4 O px 78 1.091407 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463827D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.321939 4 O s 134 -3.047369 5 C s
47 -2.920733 2 C s 78 -2.888581 3 C py
279 2.847979 10 C s 90 -2.503665 3 C dxx
51 -2.466151 2 C s 107 -2.412973 4 O py
93 -2.161486 3 C dyy 76 1.908323 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747455D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.569918 9 C s 275 3.252340 10 C s
217 3.000015 8 C s 130 2.773146 5 C s
159 2.504236 6 C s 188 2.456494 7 C s
279 2.348208 10 C s 250 2.283092 9 C s
80 -2.202237 3 C s 134 2.203880 5 C s
Vector 334 Occ=0.000000D+00 E= 8.870199D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.426608 7 C s 275 -3.525567 10 C s
159 3.293785 6 C s 163 2.971475 6 C s
250 -2.753697 9 C s 246 -2.511738 9 C s
192 2.218136 7 C s 279 -1.945512 10 C s
200 -1.791666 7 C dxx 205 -1.796126 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873414D+00
MO Center= 7.9D-01, 3.6D-01, 2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.157979 5 C s 47 3.918162 2 C s
134 -3.240730 5 C s 217 3.019712 8 C s
221 2.772623 8 C s 76 -2.692694 3 C s
43 2.328073 2 C s 246 2.213546 9 C s
72 -2.034444 3 C s 159 -1.997333 6 C s
Vector 336 Occ=0.000000D+00 E= 8.900905D+00
MO Center= -9.9D-01, -5.1D-01, 8.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.515706 2 C s 43 5.256291 2 C s
55 -2.915296 2 C dxx 58 -2.899563 2 C dyy
60 -2.910114 2 C dzz 61 -2.721103 2 C dxx
66 -2.731363 2 C dzz 64 -2.684792 2 C dyy
254 2.017200 9 C s 196 -1.936617 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986583D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.924870 3 C s 72 5.491715 3 C s
87 -2.802377 3 C dyy 89 -2.781604 3 C dzz
84 -2.764076 3 C dxx 93 -2.608283 3 C dyy
90 -2.369175 3 C dxx 95 -2.351819 3 C dzz
51 -2.192530 2 C s 275 -1.834389 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098564D+00
MO Center= 1.5D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.823057 7 C s 279 -6.519208 10 C s
192 -4.523741 7 C s 225 -4.395511 8 C s
134 4.160108 5 C s 188 -3.353508 7 C s
76 -3.284657 3 C s 250 3.259014 9 C s
254 -3.049539 9 C s 275 -2.990222 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117515D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.848405 8 C s 250 5.451360 9 C s
221 -5.092830 8 C s 163 4.896395 6 C s
254 -4.792915 9 C s 134 -4.467729 5 C s
283 -3.638653 10 C s 167 -3.318946 6 C s
139 3.009724 5 C px 159 2.937011 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221594D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.018606 7 C s 163 6.511438 6 C s
221 6.071778 8 C s 134 -5.773616 5 C s
250 -5.689166 9 C s 279 5.460736 10 C s
196 3.729658 7 C s 225 -3.710446 8 C s
188 -2.905309 7 C s 51 2.608321 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446227D+01
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.455740 1 Cl s 5 4.840602 1 Cl s
3 -3.142781 1 Cl s 26 -2.642193 1 Cl dxx
29 -2.642406 1 Cl dyy 31 -2.641531 1 Cl dzz
51 -2.578399 2 C s 32 -2.125363 1 Cl dxx
35 -2.123023 1 Cl dyy 37 -2.123946 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793875D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580549 4 O s 105 7.317998 4 O s
113 -3.320469 4 O dxx 116 -3.321518 4 O dyy
118 -3.316857 4 O dzz 124 -2.830550 4 O dzz
119 -2.791310 4 O dxx 122 -2.772133 4 O dyy
80 2.655468 3 C s 51 2.248437 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609826D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.704491 1 Cl py 8 2.682306 1 Cl py
12 -2.001839 1 Cl pz 9 -1.985554 1 Cl pz
14 -1.925806 1 Cl py 196 1.648440 7 C s
284 1.488069 10 C px 80 1.445562 3 C s
15 1.427570 1 Cl pz 254 -1.289425 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620784D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.808379 1 Cl px 7 2.787994 1 Cl px
13 -2.014791 1 Cl px 12 -1.937553 1 Cl pz
9 -1.923822 1 Cl pz 15 1.394349 1 Cl pz
284 -1.226215 10 C px 283 -1.172878 10 C s
255 -1.157831 9 C px 16 1.120757 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727743D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.984453 2 C s 8 -2.135042 1 Cl py
9 -2.122445 1 Cl pz 11 -2.129367 1 Cl py
12 -2.116524 1 Cl pz 7 -1.926654 1 Cl px
10 -1.921872 1 Cl px 14 1.665571 1 Cl py
15 1.659099 1 Cl pz 13 1.498468 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458668D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.390604 7 C s 254 3.129862 9 C s
279 3.040956 10 C s 196 -2.940393 7 C s
47 2.871115 2 C s 192 2.865861 7 C s
80 -2.812063 3 C s 246 2.799050 9 C s
184 -2.309972 7 C s 159 2.255724 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526236D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.851806 2 C s 43 4.691284 2 C s
39 -4.187619 2 C s 61 -3.015912 2 C dxx
64 -2.992420 2 C dyy 66 -2.986729 2 C dzz
225 2.735634 8 C s 196 -2.713730 7 C s
60 -2.580274 2 C dzz 55 -2.558633 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569535D+01
MO Center= 1.5D+00, 7.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.079083 3 C s 221 -5.046120 8 C s
225 3.834752 8 C s 217 -3.391389 8 C s
163 3.316502 6 C s 47 -2.784316 2 C s
159 2.590848 6 C s 213 2.585433 8 C s
192 2.534236 7 C s 246 -2.303118 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584228D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.444005 9 C s 196 6.201037 7 C s
254 -4.746086 9 C s 192 -4.716696 7 C s
188 -3.969385 7 C s 140 -3.692619 5 C py
168 -3.270058 6 C px 279 -3.269211 10 C s
76 2.784585 3 C s 184 2.777950 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593300D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.581993 7 C s 225 -6.143737 8 C s
279 -5.853647 10 C s 221 4.340068 8 C s
76 -4.141848 3 C s 163 3.542465 6 C s
275 -3.464376 10 C s 138 -3.400862 5 C s
159 3.208111 6 C s 283 3.111599 10 C s
Vector 351 Occ=0.000000D+00 E= 3.613608D+01
MO Center= 6.8D-01, 7.3D-01, -4.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.100209 8 C s 221 -4.941155 8 C s
163 4.479552 6 C s 76 -4.286350 3 C s
250 4.198491 9 C s 254 -3.987559 9 C s
283 -3.914221 10 C s 72 -3.646134 3 C s
134 -3.408574 5 C s 80 3.232732 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625420D+01
MO Center= 6.6D-01, 2.3D-01, -7.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.655721 5 C s 225 -4.326775 8 C s
76 -4.245800 3 C s 130 4.011284 5 C s
275 3.523556 10 C s 126 -3.147364 5 C s
151 -2.789721 5 C dyy 250 -2.201693 9 C s
271 -2.162608 10 C s 93 2.014703 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651974D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.238856 6 C s 192 -5.544468 7 C s
134 -5.511925 5 C s 279 5.188282 10 C s
221 5.107787 8 C s 250 -5.061936 9 C s
76 4.046349 3 C s 196 3.470283 7 C s
225 -3.379490 8 C s 275 3.181763 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750827D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.397670 4 O s 101 5.180241 4 O s
97 -4.359145 4 O s 80 3.029431 3 C s
96 2.717223 4 O s 124 -2.585675 4 O dzz
119 -2.563427 4 O dxx 122 -2.553957 4 O dyy
51 2.504814 2 C s 113 -2.369341 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212352D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766739 1 Cl s
1 -1.555302 1 Cl s 6 1.226602 1 Cl s
5 1.081538 1 Cl s 4 0.775836 1 Cl s
26 -0.624807 1 Cl dxx 29 -0.624830 1 Cl dyy
31 -0.624627 1 Cl dzz 51 -0.602266 2 C s
center of mass
--------------
x = -0.11332563 y = 0.00588700 z = -0.02870429
moments of inertia (a.u.)
------------------
1109.487583092231 -699.349925716874 319.543158020852
-699.349925716874 2335.537732870973 4.238300538864
319.543158020852 4.238300538864 3170.356766056114
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.835500 -0.068877 -0.068877 -1.697746
1 0 1 0 -2.868355 -1.701340 -1.701340 0.534326
1 0 0 1 0.988284 0.688896 0.688896 -0.389507
2 2 0 0 -77.049192 -612.938777 -612.938777 1148.828362
2 1 1 0 -12.670014 -177.925902 -177.925902 343.181789
2 1 0 1 2.033196 91.566165 91.566165 -181.099134
2 0 2 0 -69.956761 -288.029066 -288.029066 506.101371
2 0 1 1 1.656409 4.022599 4.022599 -6.388789
2 0 0 2 -52.528582 -66.887783 -66.887783 81.246984
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.528710 -3.391543 -0.350387 -0.000034 -0.000072 -0.000092
2 C -2.989233 -1.387122 2.025749 -0.000048 0.000223 -0.000105
3 C -1.872307 1.017273 0.834519 0.000218 -0.000153 0.000277
4 O -3.275418 2.858826 0.727511 -0.000000 -0.000012 -0.000039
5 C 0.789114 1.015823 0.082091 -0.000081 0.000160 -0.000270
6 C 2.096650 3.339864 -0.161511 0.000076 -0.000050 -0.000031
7 C 4.633016 3.574774 -0.911530 -0.000031 -0.000003 0.000062
8 C 5.826721 1.229707 -1.312695 -0.000114 -0.000182 -0.000036
9 C 4.676162 -1.125926 -0.903366 0.000068 0.000396 0.000215
10 C 2.147308 -1.251523 -0.244703 -0.000091 -0.000203 0.000094
11 H -1.602787 -2.581592 2.942110 -0.000012 -0.000011 0.000004
12 H -4.478835 -0.843383 3.322314 0.000058 -0.000040 0.000095
13 H 1.013617 5.011625 0.337636 0.000012 -0.000041 -0.000081
14 H 7.761503 1.191844 -2.025503 -0.000032 0.000033 0.000066
15 H 5.729655 -2.866132 -1.196073 -0.000044 -0.000060 -0.000138
16 H 1.225926 -3.069637 -0.084820 0.000055 0.000016 -0.000022
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 78.69 |
----------------------------------------
| WALL | 0.03 | 78.77 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -844.00564926 -4.3D-06 0.00019 0.00005 0.00211 0.00674 3892.6
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 1.83570 0.00012
2 Stretch 2 3 1.53805 -0.00011
3 Stretch 2 11 1.08303 -0.00000
4 Stretch 2 12 1.08393 0.00001
5 Stretch 3 4 1.22645 -0.00001
6 Stretch 3 5 1.46357 -0.00013
7 Stretch 5 6 1.41699 -0.00007
8 Stretch 5 10 1.40928 -0.00003
9 Stretch 6 7 1.40515 -0.00013
10 Stretch 6 13 1.08667 -0.00006
11 Stretch 7 8 1.40857 -0.00006
12 Stretch 8 9 1.40410 -0.00019
13 Stretch 8 14 1.09130 -0.00005
14 Stretch 9 10 1.38446 -0.00005
15 Stretch 9 15 1.08756 0.00005
16 Stretch 10 16 1.08191 -0.00004
17 Bend 1 2 3 111.58020 -0.00001
18 Bend 1 2 11 105.66980 -0.00000
19 Bend 1 2 12 105.32104 0.00002
20 Bend 2 3 4 116.33320 -0.00001
21 Bend 2 3 5 118.74166 0.00004
22 Bend 3 2 11 113.95294 -0.00000
23 Bend 3 2 12 108.62049 0.00004
24 Bend 3 5 6 119.61570 0.00001
25 Bend 3 5 10 121.64062 -0.00001
26 Bend 4 3 5 124.77979 -0.00003
27 Bend 5 6 7 124.67365 0.00002
28 Bend 5 6 13 115.27264 -0.00001
29 Bend 5 10 9 118.88041 -0.00009
30 Bend 5 10 16 121.17608 0.00007
31 Bend 6 5 10 118.60266 -0.00000
32 Bend 6 7 8 113.14082 -0.00002
33 Bend 7 6 13 120.02716 -0.00001
34 Bend 7 8 9 124.36329 0.00003
35 Bend 7 8 14 119.27515 -0.00003
36 Bend 8 9 10 120.03950 0.00006
37 Bend 8 9 15 120.49590 -0.00001
38 Bend 9 8 14 116.34919 -0.00000
39 Bend 9 10 16 119.86681 0.00002
40 Bend 10 9 15 119.38563 -0.00005
41 Bend 11 2 12 111.35573 -0.00004
42 Torsion 1 2 3 4 89.70239 -0.00001
43 Torsion 1 2 3 5 -94.46920 0.00002
44 Torsion 2 3 5 6 -157.70933 -0.00002
45 Torsion 2 3 5 10 17.91279 -0.00006
46 Torsion 3 5 6 7 -178.84619 -0.00005
47 Torsion 3 5 6 13 3.03575 -0.00005
48 Torsion 3 5 10 9 -178.56853 0.00004
49 Torsion 3 5 10 16 4.62102 0.00004
50 Torsion 4 3 2 11 -150.72439 -0.00002
51 Torsion 4 3 2 12 -25.96255 -0.00004
52 Torsion 4 3 5 6 17.73801 0.00000
53 Torsion 4 3 5 10 -166.63988 -0.00003
54 Torsion 5 3 2 11 25.10402 -0.00000
55 Torsion 5 3 2 12 149.86586 -0.00002
56 Torsion 5 6 7 8 -2.48967 0.00001
57 Torsion 5 10 9 8 -2.00682 0.00000
58 Torsion 5 10 9 15 -178.79188 0.00003
59 Torsion 6 5 10 9 -2.90345 0.00000
60 Torsion 6 5 10 16 -179.71390 0.00001
61 Torsion 6 7 8 9 -2.83962 -0.00001
62 Torsion 6 7 8 14 175.83230 0.00000
63 Torsion 7 6 5 10 5.39878 -0.00001
64 Torsion 7 8 9 10 5.17648 0.00000
65 Torsion 7 8 9 15 -178.07458 -0.00003
66 Torsion 8 7 6 13 175.54467 0.00001
67 Torsion 8 9 10 16 174.84636 0.00000
68 Torsion 10 5 6 13 -172.71928 -0.00001
69 Torsion 10 9 8 14 -173.53075 -0.00001
70 Torsion 14 8 9 15 3.21818 -0.00004
71 Torsion 15 9 10 16 -1.93870 0.00003
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12821E-06
Largest S eigenvalue : 4.70540E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 3896.5
Time prior to 1st pass: 3896.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056457078 -1.37D+03 8.41D-05 2.74D-05 3922.4
d= 0,ls=0.0,diis 2 -844.0056508333 -5.13D-06 3.71D-05 6.80D-07 3947.6
d= 0,ls=0.0,diis 3 -844.0056507708 6.25D-08 1.96D-05 1.71D-06 3972.8
d= 0,ls=0.0,diis 4 -844.0056510048 -2.34D-07 6.35D-06 1.52D-07 3997.7
Total DFT energy = -844.005651004811
One electron energy = -2220.108474176087
Coulomb energy = 928.031220879271
Exchange-Corr. energy = -82.674651634153
Nuclear repulsion energy = 530.746253926158
Numeric. integr. density = 79.999959432254
Total iterative time = 101.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014413D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898643D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041046 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013681D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452960 3 C s
76 0.065771 3 C s 72 0.031301 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012573D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453219 2 C s
47 0.072333 2 C s 43 0.027463 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003777D+01
MO Center= 6.7D-01, 1.2D-01, -1.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.457229 5 C s 126 0.366148 5 C s
270 0.331922 10 C s 271 0.265879 10 C s
134 0.043838 5 C s 130 0.029145 5 C s
275 0.025372 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003723D+01
MO Center= 8.9D-01, -2.5D-01, -6.9D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.456867 10 C s 271 0.365985 10 C s
125 -0.332209 5 C s 126 -0.266084 5 C s
279 0.041746 10 C s 196 -0.038988 7 C s
134 -0.033947 5 C s 225 0.032480 8 C s
275 0.029088 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002984D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564569 9 C s 242 0.452393 9 C s
250 0.059326 9 C s 225 0.036144 8 C s
246 0.033878 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001714D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452826 8 C s
221 0.066035 8 C s 225 -0.056126 8 C s
217 0.031718 8 C s 196 0.025403 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001363D+01
MO Center= 1.1D+00, 1.8D+00, -8.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565154 6 C s 155 0.452840 6 C s
163 0.056765 6 C s 159 0.034482 6 C s
167 -0.027058 6 C s 254 -0.026015 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963193D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453256 7 C s
196 -0.059024 7 C s 192 0.045221 7 C s
188 0.037661 7 C s 254 0.033494 9 C s
225 0.028224 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355139D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119480D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.832213 1 Cl pz 8 0.721692 1 Cl py
7 0.555033 1 Cl px 12 0.225038 1 Cl pz
11 0.195154 1 Cl py 10 0.150089 1 Cl px
15 0.035760 1 Cl pz 14 0.030997 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109975D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.904671 1 Cl pz 8 -0.742601 1 Cl py
7 -0.390906 1 Cl px 12 0.244550 1 Cl pz
11 -0.200741 1 Cl py 10 -0.105672 1 Cl px
15 0.038208 1 Cl pz 14 -0.031348 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109833D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.030339 1 Cl px 8 -0.670815 1 Cl py
10 0.278521 1 Cl px 11 -0.181334 1 Cl py
9 -0.105438 1 Cl pz 13 0.043490 1 Cl px
12 -0.028502 1 Cl pz 14 -0.028320 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.124968D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473353 4 O s 105 0.326469 4 O s
72 0.218015 3 C s 97 -0.162392 4 O s
96 -0.105403 4 O s 76 0.099305 3 C s
68 -0.097041 3 C s 103 -0.089619 4 O py
74 0.074515 3 C py 43 0.068315 2 C s
Vector 16 Occ=2.000000D+00 E=-7.463431D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.585041 1 Cl s 4 -0.327484 1 Cl s
43 0.250665 2 C s 6 0.222252 1 Cl s
3 -0.181712 1 Cl s 2 0.088977 1 Cl s
39 -0.088007 2 C s 101 -0.084694 4 O s
22 0.078037 1 Cl s 105 -0.070724 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000358D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255600 10 C s 130 0.250825 5 C s
246 0.210633 9 C s 159 0.175482 6 C s
217 0.167028 8 C s 5 -0.112958 1 Cl s
188 0.112913 7 C s 134 0.098287 5 C s
126 -0.094495 5 C s 271 -0.094196 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190369D-01
MO Center= 2.8D-01, -9.3D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257493 1 Cl s 246 0.206160 9 C s
43 -0.200988 2 C s 72 -0.201069 3 C s
217 0.199003 8 C s 130 -0.186003 5 C s
4 -0.144174 1 Cl s 101 0.137902 4 O s
6 0.122054 1 Cl s 105 0.118872 4 O s
Vector 19 Occ=2.000000D+00 E=-5.866075D-01
MO Center= 3.9D-01, 1.5D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256654 6 C s 43 -0.234336 2 C s
5 0.223465 1 Cl s 246 -0.205167 9 C s
130 0.168698 5 C s 4 -0.124327 1 Cl s
275 -0.111567 10 C s 6 0.107515 1 Cl s
188 0.104949 7 C s 163 0.104152 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714131D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248204 10 C s 188 -0.227238 7 C s
43 -0.216010 2 C s 217 -0.210732 8 C s
5 0.173640 1 Cl s 159 -0.147467 6 C s
279 0.108254 10 C s 130 0.098625 5 C s
4 -0.096562 1 Cl s 271 -0.092040 10 C s
Vector 21 Occ=2.000000D+00 E=-4.819062D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243489 3 C s 217 0.211355 8 C s
159 -0.175614 6 C s 275 -0.149014 10 C s
43 -0.130909 2 C s 131 -0.125866 5 C px
101 -0.114951 4 O s 105 -0.108135 4 O s
73 0.096714 3 C px 130 0.095696 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401210D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234756 9 C s 188 -0.194288 7 C s
159 0.165634 6 C s 275 -0.162867 10 C s
132 0.138166 5 C py 219 -0.119784 8 C py
340 0.116536 15 H s 250 0.107497 9 C s
217 -0.102299 8 C s 128 0.097188 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014786D-01
MO Center= -1.8D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218970 3 C s 130 -0.173079 5 C s
51 -0.168804 2 C s 188 0.149598 7 C s
105 -0.144512 4 O s 101 -0.140153 4 O s
45 0.136139 2 C py 76 0.120069 3 C s
217 -0.112423 8 C s 103 -0.102909 4 O py
Vector 24 Occ=2.000000D+00 E=-3.799015D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139709 10 C py 196 -0.135964 7 C s
45 0.134755 2 C py 300 -0.127706 11 H s
350 -0.126747 16 H s 51 -0.126025 2 C s
167 0.123937 6 C s 44 -0.120716 2 C px
254 0.106945 9 C s 131 0.104511 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390229D-01
MO Center= 8.8D-02, -3.2D-01, 3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180117 2 C px 310 -0.144338 12 H s
40 0.126823 2 C px 48 0.120645 2 C px
350 -0.114924 16 H s 330 -0.113827 14 H s
309 -0.113106 12 H s 16 0.110429 1 Cl px
218 -0.106443 8 C px 277 0.100707 10 C py
Vector 26 Occ=2.000000D+00 E=-3.303292D-01
MO Center= -7.5D-01, -5.4D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.184125 1 Cl py 46 -0.174980 2 C pz
51 -0.153751 2 C s 102 -0.146200 4 O px
196 -0.136933 7 C s 50 -0.130918 2 C pz
74 -0.131321 3 C py 8 -0.119670 1 Cl py
6 -0.118886 1 Cl s 16 0.116342 1 Cl px
Vector 27 Occ=2.000000D+00 E=-3.233687D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212483 1 Cl pz 17 0.164149 1 Cl py
75 -0.140640 3 C pz 6 -0.139324 1 Cl s
9 -0.137350 1 Cl pz 45 -0.127184 2 C py
102 0.119679 4 O px 44 -0.113176 2 C px
16 0.108988 1 Cl px 8 -0.106908 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008555D-01
MO Center= -6.6D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192164 4 O py 105 0.180846 4 O s
73 0.168392 3 C px 188 0.142348 7 C s
99 0.136317 4 O py 107 0.130755 4 O py
101 0.122547 4 O s 69 0.116972 3 C px
131 -0.111744 5 C px 102 -0.099502 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783155D-01
MO Center= 9.3D-01, 3.0D-01, -8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175977 9 C px 276 -0.169759 10 C px
103 -0.142479 4 O py 225 -0.138819 8 C s
243 0.125132 9 C px 160 0.122631 6 C px
272 -0.119627 10 C px 132 -0.115647 5 C py
340 0.108499 15 H s 189 -0.102973 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729592D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201512 9 C py 161 0.190489 6 C py
219 -0.148805 8 C py 244 0.140200 9 C py
157 0.132558 6 C py 340 -0.123281 15 H s
252 0.118311 9 C py 132 -0.114194 5 C py
320 0.106438 13 H s 215 -0.105661 8 C py
Vector 31 Occ=2.000000D+00 E=-2.539705D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.260354 2 C s 104 -0.232408 4 O pz
18 -0.200709 1 Cl pz 108 -0.197724 4 O pz
75 -0.165879 3 C pz 100 -0.158745 4 O pz
9 0.127795 1 Cl pz 21 -0.116383 1 Cl pz
79 -0.112841 3 C pz 71 -0.111903 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342897D-01
MO Center= 1.5D+00, 7.5D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.181063 10 C py 132 -0.144454 5 C py
350 -0.145132 16 H s 218 0.143073 8 C px
161 0.137315 6 C py 273 0.127155 10 C py
330 0.125962 14 H s 349 -0.124587 16 H s
281 0.120525 10 C py 351 -0.106990 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094667D-01
MO Center= 3.8D-01, -1.4D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203594 1 Cl px 17 -0.163830 1 Cl py
278 -0.155930 10 C pz 19 0.139368 1 Cl px
249 -0.138985 9 C pz 7 -0.127447 1 Cl px
196 0.127429 7 C s 104 0.124600 4 O pz
225 -0.122967 8 C s 282 -0.118782 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065666D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.371260 3 C s 18 0.365487 1 Cl pz
17 -0.332111 1 Cl py 51 -0.295767 2 C s
254 -0.293167 9 C s 21 0.253247 1 Cl pz
82 -0.235553 3 C py 284 0.231207 10 C px
9 -0.227610 1 Cl pz 20 -0.225101 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984837D-01
MO Center= -1.4D+00, -1.1D+00, -4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.403295 1 Cl px 284 0.385615 10 C px
80 0.329372 3 C s 255 0.310886 9 C px
19 0.285943 1 Cl px 168 -0.268892 6 C px
254 -0.268777 9 C s 167 -0.265231 6 C s
225 -0.260093 8 C s 227 0.259577 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796562D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177399 6 C px 189 -0.163038 7 C px
218 0.157198 8 C px 320 -0.131051 13 H s
225 -0.127413 8 C s 156 0.123992 6 C px
185 -0.120264 7 C px 330 0.118581 14 H s
219 -0.114573 8 C py 214 0.109061 8 C px
Vector 37 Occ=2.000000D+00 E=-1.321249D-01
MO Center= -1.4D+00, 9.3D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269402 4 O px 106 0.260395 4 O px
103 0.205878 4 O py 107 0.196294 4 O py
98 0.187026 4 O px 196 0.156116 7 C s
104 -0.150796 4 O pz 51 0.144637 2 C s
99 0.144562 4 O py 108 -0.143572 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050702D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209969 5 C pz 249 -0.188284 9 C pz
137 0.179202 5 C pz 220 -0.174402 8 C pz
253 -0.171551 9 C pz 162 0.144892 6 C pz
224 -0.141036 8 C pz 104 -0.138679 4 O pz
129 0.137782 5 C pz 108 -0.131092 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.825493D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.208544 3 C s 278 0.205824 10 C pz
191 -0.200616 7 C pz 282 0.191911 10 C pz
162 -0.174014 6 C pz 284 0.173139 10 C px
195 -0.157014 7 C pz 254 -0.157437 9 C s
166 -0.151979 6 C pz 255 0.144311 9 C px
Vector 40 Occ=2.000000D+00 E=-8.089637D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.625126 9 C s 192 0.275045 7 C s
80 -0.266324 3 C s 190 0.265894 7 C py
194 0.246096 7 C py 283 0.240704 10 C s
196 -0.232280 7 C s 225 -0.232845 8 C s
188 0.230656 7 C s 139 -0.214027 5 C px
Vector 41 Occ=0.000000D+00 E= 5.575449D-02
MO Center= -7.6D-01, 6.1D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158056 7 C s 22 -0.952760 1 Cl s
139 -0.776116 5 C px 53 -0.502216 2 C py
225 -0.501983 8 C s 138 -0.433325 5 C s
352 0.415504 16 H s 285 0.398621 10 C py
54 -0.354832 2 C pz 82 -0.345432 3 C py
Vector 42 Occ=0.000000D+00 E= 8.579767D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.394703 2 C s 225 3.833689 8 C s
196 -2.592839 7 C s 312 -2.461938 12 H s
139 2.354890 5 C px 284 -2.182235 10 C px
302 -2.124235 11 H s 342 -2.062932 15 H s
254 1.942428 9 C s 256 -1.745151 9 C py
Vector 43 Occ=0.000000D+00 E= 9.791296D-02
MO Center= 1.8D+00, -2.0D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.906471 5 C px 342 -4.742004 15 H s
225 4.605205 8 C s 80 3.672738 3 C s
255 3.528602 9 C px 138 2.941640 5 C s
167 -2.909251 6 C s 256 -2.731807 9 C py
254 -2.716391 9 C s 312 2.617651 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067397D-01
MO Center= -1.3D+00, -1.4D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.171046 7 C s 22 -3.398856 1 Cl s
51 3.358247 2 C s 352 3.022712 16 H s
284 2.886534 10 C px 254 -2.293390 9 C s
312 1.982089 12 H s 54 -1.811236 2 C pz
285 1.786448 10 C py 140 -1.681394 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158669D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.239106 7 C s 312 -3.959044 12 H s
332 -3.930192 14 H s 352 3.480187 16 H s
302 3.297461 11 H s 285 3.001808 10 C py
226 2.975343 8 C px 52 -2.254305 2 C px
254 -2.135024 9 C s 284 1.719140 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296969D-01
MO Center= 2.5D+00, -7.8D-01, -5.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.105671 8 C s 80 7.757102 3 C s
226 -7.631035 8 C px 332 7.368898 14 H s
138 7.034978 5 C s 51 -6.922968 2 C s
342 -5.882933 15 H s 196 -4.994468 7 C s
254 -4.813408 9 C s 302 4.429037 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325990D-01
MO Center= -1.9D-03, 2.5D+00, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.100488 9 C s 80 -12.455310 3 C s
139 -10.366171 5 C px 322 7.554733 13 H s
284 -7.249220 10 C px 196 -7.117991 7 C s
168 5.916029 6 C px 169 -5.683007 6 C py
81 -5.367160 3 C px 140 5.366359 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419525D-01
MO Center= 1.3D+00, 4.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.463404 9 C s 322 3.383167 13 H s
168 3.256840 6 C px 80 -3.213010 3 C s
352 -3.168168 16 H s 196 -3.052332 7 C s
225 -2.903440 8 C s 140 2.556652 5 C py
342 2.341541 15 H s 139 -2.187584 5 C px
Vector 49 Occ=0.000000D+00 E= 1.447683D-01
MO Center= 9.1D-01, -8.5D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.675414 16 H s 225 6.735636 8 C s
256 -5.298832 9 C py 302 -5.160232 11 H s
342 -4.951527 15 H s 285 4.905838 10 C py
283 -4.710883 10 C s 168 -3.363172 6 C px
332 3.149851 14 H s 226 -3.114579 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608092D-01
MO Center= -9.8D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.831590 8 C s 283 -6.587653 10 C s
256 -5.113450 9 C py 352 5.073053 16 H s
342 -4.074875 15 H s 254 -3.823132 9 C s
167 -2.728549 6 C s 22 2.653086 1 Cl s
285 2.641515 10 C py 51 -2.452730 2 C s
Vector 51 Occ=0.000000D+00 E= 1.642618D-01
MO Center= -9.7D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.910292 2 C s 80 -9.632738 3 C s
82 6.315078 3 C py 138 -5.984790 5 C s
196 5.705268 7 C s 256 -4.966860 9 C py
285 4.959720 10 C py 283 -4.611077 10 C s
53 4.076084 2 C py 322 -3.920944 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681665D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.241364 8 C s 283 -9.171874 10 C s
51 8.995896 2 C s 139 8.900548 5 C px
254 -7.477465 9 C s 196 -5.872563 7 C s
138 5.374706 5 C s 256 -5.270838 9 C py
54 -5.055002 2 C pz 22 -4.466695 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775327D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.047554 7 C s 284 7.164435 10 C px
51 -7.019421 2 C s 225 -6.956291 8 C s
168 -5.120689 6 C px 138 -4.848986 5 C s
82 -4.757629 3 C py 139 -4.769438 5 C px
283 4.374171 10 C s 197 -3.703316 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851161D-01
MO Center= 2.1D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.753842 7 C s 254 -15.454980 9 C s
225 -11.070156 8 C s 284 10.901064 10 C px
80 10.495187 3 C s 140 -10.440314 5 C py
168 -9.844391 6 C px 255 7.706191 9 C px
283 7.531139 10 C s 197 -5.840814 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896949D-01
MO Center= 7.8D-02, -1.7D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.783778 9 C s 80 -5.169317 3 C s
284 -3.658634 10 C px 139 -3.238653 5 C px
312 -3.207160 12 H s 196 -2.598495 7 C s
283 2.288664 10 C s 81 -1.991291 3 C px
22 1.968855 1 Cl s 54 1.840112 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966305D-01
MO Center= 3.9D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.404497 5 C px 80 18.002973 3 C s
254 -14.991880 9 C s 138 14.043660 5 C s
196 -14.076355 7 C s 225 12.878948 8 C s
51 12.151180 2 C s 167 -10.016418 6 C s
285 -7.278015 10 C py 283 -6.722911 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043323D-01
MO Center= 1.6D+00, 1.4D-01, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.549919 7 C s 225 -13.843604 8 C s
284 11.494251 10 C px 283 9.167930 10 C s
140 -7.894425 5 C py 255 7.886326 9 C px
80 7.823574 3 C s 254 -7.657532 9 C s
168 -5.390950 6 C px 197 -5.040359 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089683D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.642021 2 C s 139 10.637685 5 C px
167 -8.856001 6 C s 255 8.161263 9 C px
225 6.023966 8 C s 342 -5.868016 15 H s
81 5.247201 3 C px 285 -5.225129 10 C py
227 5.128079 8 C py 140 -4.750539 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130821D-01
MO Center= 5.8D-01, 4.8D-01, -3.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.799309 2 C s 139 15.196752 5 C px
167 -12.014414 6 C s 254 -10.139196 9 C s
81 9.300993 3 C px 255 7.226603 9 C px
83 -6.889510 3 C pz 284 6.627023 10 C px
80 5.827507 3 C s 82 5.367306 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172454D-01
MO Center= 4.3D-01, -1.9D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.030394 8 C s 51 24.634233 2 C s
138 -16.227284 5 C s 196 11.893276 7 C s
81 10.434575 3 C px 80 -9.797886 3 C s
256 7.415987 9 C py 283 7.171459 10 C s
226 7.052004 8 C px 22 -6.735753 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185202D-01
MO Center= -9.9D-01, -6.6D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.707948 9 C s 196 -16.224686 7 C s
283 8.094542 10 C s 140 7.371252 5 C py
256 7.256918 9 C py 284 -7.268048 10 C px
80 -6.935498 3 C s 352 -6.728433 16 H s
51 5.560076 2 C s 312 -5.251160 12 H s
Vector 62 Occ=0.000000D+00 E= 2.256033D-01
MO Center= -3.1D-01, -2.1D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.268535 10 C s 225 -9.069434 8 C s
256 8.440369 9 C py 284 8.316995 10 C px
227 7.808655 8 C py 312 6.711637 12 H s
255 6.547686 9 C px 51 -5.356553 2 C s
285 -5.128526 10 C py 169 -4.914581 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301536D-01
MO Center= 9.5D-01, -1.3D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.486626 8 C s 256 -13.278057 9 C py
283 -11.202613 10 C s 285 10.458192 10 C py
80 -10.107150 3 C s 284 -8.050228 10 C px
342 -6.954016 15 H s 227 -6.537661 8 C py
302 6.564045 11 H s 352 6.341039 16 H s
Vector 64 Occ=0.000000D+00 E= 2.370912D-01
MO Center= 4.1D-02, -4.9D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.359577 5 C px 80 13.102943 3 C s
254 -11.728964 9 C s 81 10.450775 3 C px
22 9.707847 1 Cl s 196 -9.639739 7 C s
285 -9.343548 10 C py 53 8.089944 2 C py
167 -8.115780 6 C s 255 7.929279 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441594D-01
MO Center= 1.6D+00, 4.9D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.502371 9 C s 80 -15.974697 3 C s
196 -15.177661 7 C s 284 -14.599394 10 C px
225 11.163091 8 C s 226 -7.497825 8 C px
139 -7.214526 5 C px 352 -6.591737 16 H s
332 6.555865 14 H s 168 5.704540 6 C px
Vector 66 Occ=0.000000D+00 E= 2.464956D-01
MO Center= 1.1D+00, -2.9D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.686567 3 C s 51 19.351451 2 C s
138 -14.619589 5 C s 254 11.631962 9 C s
226 9.516430 8 C px 225 -8.646219 8 C s
196 8.561422 7 C s 255 -7.308061 9 C px
139 -6.660873 5 C px 302 -6.526842 11 H s
Vector 67 Occ=0.000000D+00 E= 2.526059D-01
MO Center= 5.6D-01, 1.7D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.564035 9 C s 51 -19.106319 2 C s
139 -18.413379 5 C px 80 -16.598419 3 C s
225 -16.139357 8 C s 167 14.269693 6 C s
168 13.164097 6 C px 196 -12.381225 7 C s
140 11.294526 5 C py 283 10.825423 10 C s
Vector 68 Occ=0.000000D+00 E= 2.584816D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.469635 2 C s 168 20.742947 6 C px
225 -19.709253 8 C s 81 17.131424 3 C px
197 15.423447 7 C px 82 14.506396 3 C py
196 -12.375447 7 C s 169 12.248987 6 C py
198 -9.549002 7 C py 227 -9.041203 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618699D-01
MO Center= 1.4D+00, 5.0D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.012068 7 C s 254 -6.253578 9 C s
51 5.196219 2 C s 284 4.913627 10 C px
168 -4.819468 6 C px 167 -4.414872 6 C s
228 -3.881878 8 C pz 83 -3.410290 3 C pz
199 3.425180 7 C pz 139 3.348608 5 C px
Vector 70 Occ=0.000000D+00 E= 2.657658D-01
MO Center= 9.7D-01, 4.1D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.046704 9 C s 80 -6.498812 3 C s
225 -6.112105 8 C s 285 6.052983 10 C py
352 5.900272 16 H s 139 -4.765732 5 C px
196 -3.786083 7 C s 342 -3.504829 15 H s
168 3.448574 6 C px 52 -2.931276 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693538D-01
MO Center= 9.2D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.073602 9 C s 139 7.750567 5 C px
169 7.706769 6 C py 322 -6.746867 13 H s
22 6.122398 1 Cl s 140 -5.245618 5 C py
82 5.212394 3 C py 80 4.128863 3 C s
227 -3.875756 8 C py 168 -3.850105 6 C px
Vector 72 Occ=0.000000D+00 E= 2.752970D-01
MO Center= 8.8D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.639646 2 C s 80 -9.101031 3 C s
284 -7.452493 10 C px 254 6.089888 9 C s
196 -5.906172 7 C s 82 5.699777 3 C py
140 4.685056 5 C py 168 4.542902 6 C px
83 -4.239783 3 C pz 141 4.056089 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.793150D-01
MO Center= 1.8D+00, 4.8D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.525149 8 C s 51 -18.161557 2 C s
197 -10.541784 7 C px 81 -9.776544 3 C px
168 -9.465742 6 C px 82 -7.990186 3 C py
352 -7.673124 16 H s 255 -7.115034 9 C px
198 5.628100 7 C py 139 -5.305971 5 C px
Vector 74 Occ=0.000000D+00 E= 2.857602D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.256345 8 C py 254 12.789919 9 C s
80 -11.858064 3 C s 168 -9.577151 6 C px
352 8.993734 16 H s 255 8.627313 9 C px
167 -8.298959 6 C s 51 8.137236 2 C s
285 7.963178 10 C py 138 -7.426233 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930713D-01
MO Center= 6.7D-01, 3.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.056479 8 C s 196 14.742697 7 C s
227 -14.225488 8 C py 283 -13.366985 10 C s
80 -13.106333 3 C s 284 -12.855975 10 C px
51 12.744690 2 C s 255 -12.280519 9 C px
256 -9.463421 9 C py 257 7.219139 9 C pz
Vector 76 Occ=0.000000D+00 E= 2.991080D-01
MO Center= 6.0D-01, 7.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.030358 2 C s 225 -16.788517 8 C s
283 8.510721 10 C s 22 -7.990015 1 Cl s
254 6.620786 9 C s 256 6.047899 9 C py
83 -5.327175 3 C pz 140 4.932969 5 C py
139 4.834157 5 C px 255 4.259632 9 C px
Vector 77 Occ=0.000000D+00 E= 3.088369D-01
MO Center= 4.4D-01, 1.1D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.348242 9 C s 51 -25.852153 2 C s
225 -21.252047 8 C s 283 20.536415 10 C s
139 -18.455543 5 C px 81 -16.263566 3 C px
227 14.866760 8 C py 285 12.275160 10 C py
167 11.028277 6 C s 80 -10.818648 3 C s
Vector 78 Occ=0.000000D+00 E= 3.150358D-01
MO Center= 1.9D-01, 5.1D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.694354 3 C s 196 -25.808553 7 C s
225 -22.391594 8 C s 138 16.312131 5 C s
22 -14.070229 1 Cl s 140 12.565322 5 C py
256 11.934385 9 C py 283 11.160179 10 C s
285 -11.018415 10 C py 168 10.851958 6 C px
Vector 79 Occ=0.000000D+00 E= 3.235543D-01
MO Center= 1.3D-01, -2.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.531389 2 C s 80 -34.833517 3 C s
254 34.364929 9 C s 225 -29.269388 8 C s
138 -23.656514 5 C s 140 16.027497 5 C py
168 12.330189 6 C px 283 11.768086 10 C s
226 10.479678 8 C px 139 -9.440055 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276564D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.585408 8 C s 51 49.212006 2 C s
196 -44.789899 7 C s 283 -33.731286 10 C s
167 -30.769791 6 C s 82 19.446811 3 C py
81 18.289048 3 C px 139 14.396171 5 C px
80 -12.037617 3 C s 198 11.776135 7 C py
Vector 81 Occ=0.000000D+00 E= 3.345868D-01
MO Center= 1.5D+00, 7.7D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -49.245350 9 C s 196 48.196812 7 C s
227 -40.273132 8 C py 283 -37.301451 10 C s
225 27.049528 8 C s 255 -24.856517 9 C px
256 -23.372908 9 C py 197 13.765602 7 C px
198 -10.283866 7 C py 167 9.921828 6 C s
Vector 82 Occ=0.000000D+00 E= 3.393461D-01
MO Center= 6.4D-01, 2.1D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.887838 3 C s 139 28.100522 5 C px
167 -26.796262 6 C s 255 23.920940 9 C px
254 -22.629950 9 C s 227 22.018626 8 C py
138 17.299464 5 C s 284 16.732119 10 C px
140 -13.473723 5 C py 285 -13.503405 10 C py
Vector 83 Occ=0.000000D+00 E= 3.443032D-01
MO Center= 8.7D-01, 2.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.321633 9 C s 139 -32.111195 5 C px
225 -31.225812 8 C s 283 28.156703 10 C s
138 -22.959948 5 C s 80 -20.144036 3 C s
227 18.205525 8 C py 256 17.098411 9 C py
197 -12.832347 7 C px 51 -11.892783 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532339D-01
MO Center= 1.3D+00, 2.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.568934 8 C py 255 -42.344898 9 C px
167 41.593049 6 C s 284 -36.268339 10 C px
80 -36.014419 3 C s 283 -34.518733 10 C s
139 -28.929238 5 C px 197 27.939730 7 C px
225 23.625632 8 C s 140 22.554208 5 C py
Vector 85 Occ=0.000000D+00 E= 3.616815D-01
MO Center= 1.1D+00, 9.5D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.675060 7 C s 225 -46.796849 8 C s
284 46.644524 10 C px 168 -43.953300 6 C px
283 37.975139 10 C s 138 -37.146070 5 C s
197 -34.235613 7 C px 167 -32.731630 6 C s
140 -32.131774 5 C py 255 30.896569 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694043D-01
MO Center= 7.5D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.046712 6 C s 227 -29.711010 8 C py
168 23.193037 6 C px 284 -22.654287 10 C px
255 -22.488614 9 C px 197 21.919080 7 C px
256 -17.351244 9 C py 283 -16.864488 10 C s
139 -16.082001 5 C px 80 -14.620858 3 C s
Vector 87 Occ=0.000000D+00 E= 3.823744D-01
MO Center= 8.3D-01, 1.2D+00, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.146810 6 C px 197 47.265675 7 C px
227 -44.518588 8 C py 80 37.729772 3 C s
254 -37.015228 9 C s 169 36.616804 6 C py
196 -35.022453 7 C s 225 -32.246659 8 C s
51 30.874066 2 C s 138 28.861800 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966322D-01
MO Center= -4.9D-01, -2.7D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.881946 2 C s 168 28.748372 6 C px
227 -26.232983 8 C py 225 -22.545772 8 C s
197 22.229361 7 C px 255 -19.440810 9 C px
22 -17.346491 1 Cl s 81 16.450886 3 C px
80 -16.270677 3 C s 169 15.777337 6 C py
Vector 89 Occ=0.000000D+00 E= 4.037394D-01
MO Center= 6.5D-01, -2.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.929244 7 C s 138 -27.086338 5 C s
168 -26.944271 6 C px 284 21.459561 10 C px
197 -19.277156 7 C px 140 -17.156575 5 C py
51 16.848942 2 C s 169 -13.701114 6 C py
225 -13.708286 8 C s 167 -13.257567 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136252D-01
MO Center= 2.7D-01, 3.2D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.982255 7 C s 80 -13.544741 3 C s
168 -12.353515 6 C px 138 -11.566035 5 C s
256 9.445197 9 C py 139 -8.656157 5 C px
342 7.631242 15 H s 51 7.422689 2 C s
81 -7.417047 3 C px 255 -6.546899 9 C px
Vector 91 Occ=0.000000D+00 E= 4.154314D-01
MO Center= -1.3D-01, 1.2D+00, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.436681 2 C s 168 20.086211 6 C px
196 -18.588625 7 C s 82 16.113399 3 C py
80 -14.614012 3 C s 284 -13.759192 10 C px
254 13.118407 9 C s 256 -12.650207 9 C py
283 -11.665244 10 C s 81 8.236454 3 C px
Vector 92 Occ=0.000000D+00 E= 4.188062D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.661130 3 C s 254 -23.950766 9 C s
138 18.223226 5 C s 139 15.792164 5 C px
226 -14.703116 8 C px 169 12.604077 6 C py
255 11.051556 9 C px 196 -10.224479 7 C s
332 9.076532 14 H s 284 8.540730 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344873D-01
MO Center= -4.5D-01, 9.7D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.538671 7 C s 254 -23.822839 9 C s
168 -19.255540 6 C px 225 18.983513 8 C s
140 -16.381584 5 C py 139 15.417939 5 C px
256 -10.684998 9 C py 167 -10.381009 6 C s
283 -10.057734 10 C s 51 9.013917 2 C s
Vector 94 Occ=0.000000D+00 E= 4.425901D-01
MO Center= 1.4D-01, 4.6D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.369863 8 C s 254 -14.428616 9 C s
283 -14.257128 10 C s 82 13.110464 3 C py
51 12.083193 2 C s 256 -11.622000 9 C py
139 10.867037 5 C px 140 -7.405465 5 C py
227 -7.224220 8 C py 167 -6.140377 6 C s
Vector 95 Occ=0.000000D+00 E= 4.544928D-01
MO Center= -8.2D-01, 6.0D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.659281 2 C s 139 13.779661 5 C px
284 13.602666 10 C px 167 -13.478355 6 C s
285 -12.963263 10 C py 80 12.296310 3 C s
81 12.089873 3 C px 256 11.021798 9 C py
254 -10.617877 9 C s 83 -8.606661 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676633D-01
MO Center= -1.8D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.405654 6 C px 225 -23.937031 8 C s
51 18.435398 2 C s 254 17.034918 9 C s
196 -16.831387 7 C s 140 14.736712 5 C py
167 12.928310 6 C s 226 10.929950 8 C px
197 10.857128 7 C px 80 -10.590110 3 C s
Vector 97 Occ=0.000000D+00 E= 4.851442D-01
MO Center= -2.8D-01, 6.8D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.371248 8 C s 80 -25.815144 3 C s
168 -23.294961 6 C px 196 20.036855 7 C s
167 -14.842437 6 C s 283 -13.415950 10 C s
138 -13.094520 5 C s 140 -13.005398 5 C py
226 -12.491398 8 C px 256 -11.176511 9 C py
Vector 98 Occ=0.000000D+00 E= 4.938833D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.751274 6 C s 51 13.435447 2 C s
168 -10.321611 6 C px 255 10.177879 9 C px
227 9.542492 8 C py 139 8.303371 5 C px
285 -8.159798 10 C py 284 7.310565 10 C px
197 -6.876968 7 C px 47 -6.037562 2 C s
Vector 99 Occ=0.000000D+00 E= 4.972971D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.143463 2 C s 284 11.741945 10 C px
225 -9.495508 8 C s 167 -9.265661 6 C s
81 7.815661 3 C px 196 6.905273 7 C s
138 -6.276040 5 C s 169 6.151767 6 C py
254 -5.764923 9 C s 250 -5.728095 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096773D-01
MO Center= -8.1D-01, -4.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.359323 2 C s 80 10.904342 3 C s
254 -9.651490 9 C s 285 -9.517410 10 C py
81 9.299344 3 C px 284 7.734699 10 C px
352 -6.928791 16 H s 167 -6.500787 6 C s
225 -6.021906 8 C s 256 5.592675 9 C py
Vector 101 Occ=0.000000D+00 E= 5.181508D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.192813 3 C s 196 -11.147588 7 C s
139 10.496458 5 C px 167 -9.504049 6 C s
255 8.887416 9 C px 227 8.663842 8 C py
81 7.668246 3 C px 76 6.825552 3 C s
82 6.353720 3 C py 138 6.020046 5 C s
Vector 102 Occ=0.000000D+00 E= 5.282304D-01
MO Center= 1.1D-01, -7.7D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.113600 7 C s 254 -13.660821 9 C s
168 -11.859408 6 C px 284 11.165200 10 C px
140 -11.047800 5 C py 139 10.758593 5 C px
255 10.287921 9 C px 167 -10.017588 6 C s
80 8.438407 3 C s 227 6.637360 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423323D-01
MO Center= -5.7D-01, -3.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.139134 2 C s 196 11.786035 7 C s
167 -8.629937 6 C s 138 -8.073649 5 C s
82 7.433064 3 C py 284 7.361434 10 C px
225 -7.043927 8 C s 81 6.312382 3 C px
140 -6.274386 5 C py 254 -5.459960 9 C s
Vector 104 Occ=0.000000D+00 E= 5.560857D-01
MO Center= 5.8D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.594920 3 C s 254 -22.069871 9 C s
138 21.347700 5 C s 139 17.686039 5 C px
225 15.693338 8 C s 283 -12.378500 10 C s
196 -10.833055 7 C s 169 10.460956 6 C py
227 -8.493666 8 C py 256 -8.505198 9 C py
Vector 105 Occ=0.000000D+00 E= 5.604002D-01
MO Center= -1.2D+00, -7.9D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.307389 7 C s 51 13.136460 2 C s
139 11.899930 5 C px 168 11.679837 6 C px
197 9.061904 7 C px 283 -8.394040 10 C s
227 -7.937402 8 C py 169 7.807335 6 C py
81 7.190249 3 C px 138 6.747971 5 C s
Vector 106 Occ=0.000000D+00 E= 5.658769D-01
MO Center= -3.3D-01, -9.5D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.015262 6 C s 82 -6.469937 3 C py
81 -5.734118 3 C px 140 5.380078 5 C py
51 -5.236890 2 C s 279 5.111678 10 C s
163 -4.639810 6 C s 134 4.405765 5 C s
47 3.824049 2 C s 197 3.768116 7 C px
Vector 107 Occ=0.000000D+00 E= 5.800819D-01
MO Center= -3.1D-01, -5.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.912854 9 C s 80 -10.486397 3 C s
139 -9.250465 5 C px 283 8.703090 10 C s
227 8.114660 8 C py 138 -6.910179 5 C s
197 -5.623486 7 C px 134 5.174324 5 C s
169 -5.043140 6 C py 250 -4.630427 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823204D-01
MO Center= 3.1D-01, 1.2D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.577332 2 C s 163 6.692167 6 C s
225 -4.940831 8 C s 254 4.343438 9 C s
196 -4.274011 7 C s 168 4.126451 6 C px
250 -3.881948 9 C s 134 3.687622 5 C s
109 -3.349025 4 O s 76 3.284545 3 C s
Vector 109 Occ=0.000000D+00 E= 5.939094D-01
MO Center= -1.1D+00, -6.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.421961 7 C s 139 -9.868093 5 C px
51 -7.454143 2 C s 225 -6.654323 8 C s
82 -6.425555 3 C py 168 -6.437543 6 C px
138 -6.305994 5 C s 284 4.865617 10 C px
76 -3.909027 3 C s 140 -3.680422 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044659D-01
MO Center= 3.5D-01, -5.0D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.073470 1 Cl s 279 5.479559 10 C s
76 4.890381 3 C s 53 4.359415 2 C py
352 4.351178 16 H s 51 -4.213620 2 C s
81 4.172893 3 C px 221 -3.967345 8 C s
82 3.497602 3 C py 255 3.001535 9 C px
Vector 111 Occ=0.000000D+00 E= 6.130545D-01
MO Center= 8.0D-02, -3.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.967729 3 C s 284 19.300332 10 C px
255 16.967216 9 C px 227 14.554291 8 C py
167 -14.460384 6 C s 254 -11.786253 9 C s
168 -11.671208 6 C px 283 11.634243 10 C s
197 -9.450818 7 C px 140 -9.137336 5 C py
Vector 112 Occ=0.000000D+00 E= 6.185584D-01
MO Center= -6.8D-01, -5.8D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.185871 10 C s 168 11.578827 6 C px
227 -11.155617 8 C py 255 -9.201604 9 C px
225 8.674983 8 C s 197 8.185054 7 C px
256 -7.639744 9 C py 284 -6.204793 10 C px
167 6.109720 6 C s 81 5.726076 3 C px
Vector 113 Occ=0.000000D+00 E= 6.242469D-01
MO Center= 4.5D-01, -1.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.998447 8 C s 196 -9.270897 7 C s
51 8.555980 2 C s 22 -7.090808 1 Cl s
279 6.038139 10 C s 254 4.976621 9 C s
283 -4.577274 10 C s 138 4.386920 5 C s
76 -4.293635 3 C s 284 -3.819452 10 C px
Vector 114 Occ=0.000000D+00 E= 6.398582D-01
MO Center= 6.9D-01, -1.7D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.530974 6 C px 283 -17.578884 10 C s
196 -16.221623 7 C s 227 -14.423134 8 C py
51 13.275050 2 C s 197 12.833841 7 C px
255 -11.931659 9 C px 284 -11.909892 10 C px
256 -11.694086 9 C py 225 11.401359 8 C s
Vector 115 Occ=0.000000D+00 E= 6.476403D-01
MO Center= 1.1D+00, 4.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.849578 3 C s 283 13.016851 10 C s
284 12.349328 10 C px 225 -11.896323 8 C s
254 -11.858877 9 C s 255 10.802742 9 C px
139 9.503740 5 C px 196 9.326517 7 C s
285 -9.071770 10 C py 256 9.025519 9 C py
Vector 116 Occ=0.000000D+00 E= 6.486321D-01
MO Center= -4.2D-01, -6.6D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.531852 6 C s 168 13.126122 6 C px
197 10.376816 7 C px 196 -9.874371 7 C s
284 -9.871340 10 C px 227 -8.992440 8 C py
139 -8.144469 5 C px 225 -7.995226 8 C s
254 7.356284 9 C s 140 6.910631 5 C py
Vector 117 Occ=0.000000D+00 E= 6.613443D-01
MO Center= 8.6D-01, 5.8D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.628478 7 C s 254 -12.540428 9 C s
284 9.440709 10 C px 80 9.025495 3 C s
140 -7.826298 5 C py 167 -7.687152 6 C s
225 -7.674036 8 C s 221 -7.153865 8 C s
250 6.581157 9 C s 279 -6.253109 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742176D-01
MO Center= 7.9D-01, -2.9D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.221665 8 C s 47 7.563226 2 C s
254 7.508077 9 C s 22 -5.974051 1 Cl s
196 -5.730356 7 C s 139 -4.891741 5 C px
284 -4.353134 10 C px 227 4.050424 8 C py
76 -3.933382 3 C s 51 -3.888844 2 C s
Vector 119 Occ=0.000000D+00 E= 6.780536D-01
MO Center= 9.3D-01, 2.5D-01, 7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.469577 2 C s 168 16.952406 6 C px
196 -15.960348 7 C s 80 -15.070406 3 C s
254 14.662523 9 C s 284 -12.089379 10 C px
140 11.777764 5 C py 227 -11.208487 8 C py
197 11.130889 7 C px 255 -10.521341 9 C px
Vector 120 Occ=0.000000D+00 E= 6.829985D-01
MO Center= 1.3D-01, 1.6D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.240216 5 C px 47 10.240347 2 C s
138 10.240149 5 C s 225 10.232363 8 C s
196 -10.149345 7 C s 51 9.028079 2 C s
254 -7.066744 9 C s 283 -7.016297 10 C s
80 6.234086 3 C s 168 6.222120 6 C px
Vector 121 Occ=0.000000D+00 E= 6.879758D-01
MO Center= 4.4D-01, 3.6D-02, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.500272 2 C s 225 -14.994067 8 C s
284 11.276919 10 C px 139 11.109922 5 C px
80 9.438382 3 C s 81 9.313976 3 C px
283 8.496984 10 C s 256 8.276750 9 C py
167 -7.883497 6 C s 285 -7.200573 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039750D-01
MO Center= 1.0D+00, 2.3D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.145443 8 C s 196 -9.684531 7 C s
138 6.472392 5 C s 283 -6.398821 10 C s
284 -6.070168 10 C px 6 5.045166 1 Cl s
22 -3.304069 1 Cl s 250 2.849591 9 C s
256 -2.761175 9 C py 51 -2.247665 2 C s
Vector 123 Occ=0.000000D+00 E= 7.093518D-01
MO Center= -9.3D-02, -1.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.879823 9 C s 80 20.175492 3 C s
284 13.264132 10 C px 196 11.536467 7 C s
225 -8.832555 8 C s 51 -8.755442 2 C s
139 8.102795 5 C px 140 -8.117129 5 C py
255 7.219988 9 C px 6 6.195395 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199702D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.378617 8 C s 196 -10.191468 7 C s
284 -7.153505 10 C px 51 -6.347010 2 C s
283 -5.198134 10 C s 138 4.805559 5 C s
254 4.801566 9 C s 80 -3.355745 3 C s
81 -3.293482 3 C px 256 -3.242124 9 C py
Vector 125 Occ=0.000000D+00 E= 7.251965D-01
MO Center= 9.1D-01, -1.9D-02, -3.7D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.231046 3 C s 80 -5.408921 3 C s
283 -4.617789 10 C s 255 -4.455403 9 C px
227 -4.345091 8 C py 279 4.234731 10 C s
6 -4.109330 1 Cl s 51 3.863448 2 C s
225 3.870185 8 C s 284 -3.735553 10 C px
Vector 126 Occ=0.000000D+00 E= 7.288498D-01
MO Center= 1.9D+00, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.217619 8 C s 51 15.212918 2 C s
192 -9.673939 7 C s 255 9.459330 9 C px
82 8.461075 3 C py 81 8.297607 3 C px
76 -8.077423 3 C s 283 7.558712 10 C s
140 -6.713334 5 C py 227 6.422469 8 C py
Vector 127 Occ=0.000000D+00 E= 7.477962D-01
MO Center= 1.6D-01, -5.7D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.901845 2 C s 80 -16.372833 3 C s
284 -14.298213 10 C px 255 -13.152683 9 C px
76 -12.371721 3 C s 227 -11.401533 8 C py
168 10.629163 6 C px 254 9.638635 9 C s
140 8.901756 5 C py 197 8.787094 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565283D-01
MO Center= 7.5D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.432879 2 C s 168 10.556994 6 C px
80 10.348364 3 C s 196 -9.154230 7 C s
81 8.895214 3 C px 225 -8.653771 8 C s
279 8.000183 10 C s 254 -7.582456 9 C s
169 7.451139 6 C py 250 -7.468320 9 C s
Vector 129 Occ=0.000000D+00 E= 7.674500D-01
MO Center= 1.2D+00, 3.6D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.343284 2 C s 225 -15.291452 8 C s
196 13.542721 7 C s 227 -12.662938 8 C py
80 -11.615088 3 C s 167 11.264316 6 C s
139 -10.898711 5 C px 138 -10.820092 5 C s
255 -10.742963 9 C px 197 8.396473 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705641D-01
MO Center= 1.1D+00, 1.2D-01, -6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.007285 3 C s 51 -17.478049 2 C s
284 9.933949 10 C px 254 -9.734767 9 C s
138 9.506947 5 C s 256 6.969298 9 C py
285 -6.838721 10 C py 255 6.625136 9 C px
225 -6.396175 8 C s 283 5.956335 10 C s
Vector 131 Occ=0.000000D+00 E= 7.801898D-01
MO Center= 6.5D-01, 7.3D-02, -9.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.195263 2 C s 139 15.032359 5 C px
80 14.176804 3 C s 254 -12.723075 9 C s
285 -9.835332 10 C py 163 8.679211 6 C s
196 -8.478110 7 C s 81 8.037103 3 C px
167 -7.852069 6 C s 138 7.368366 5 C s
Vector 132 Occ=0.000000D+00 E= 7.830458D-01
MO Center= 1.9D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.638520 8 C s 51 -19.345507 2 C s
196 -17.682741 7 C s 221 -16.150531 8 C s
284 -13.146292 10 C px 226 -10.880557 8 C px
283 -10.623410 10 C s 250 10.376461 9 C s
138 10.278696 5 C s 254 8.874929 9 C s
Vector 133 Occ=0.000000D+00 E= 7.928625D-01
MO Center= 1.6D+00, 5.9D-02, -3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.673343 8 C s 254 -22.600909 9 C s
283 -22.694067 10 C s 139 14.732533 5 C px
221 -14.746134 8 C s 138 14.120444 5 C s
80 12.570612 3 C s 250 11.644580 9 C s
256 -10.934068 9 C py 227 -8.870558 8 C py
Vector 134 Occ=0.000000D+00 E= 8.004137D-01
MO Center= 1.0D+00, -6.4D-03, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.538070 7 C s 139 -17.635102 5 C px
51 -17.225607 2 C s 225 -16.562920 8 C s
138 -14.912669 5 C s 192 -12.595421 7 C s
168 -11.207947 6 C px 163 10.189296 6 C s
167 9.369669 6 C s 80 -8.714696 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102468D-01
MO Center= -3.5D-02, 8.2D-03, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.159385 2 C s 138 -10.590459 5 C s
80 -10.304329 3 C s 196 9.441266 7 C s
22 -7.488297 1 Cl s 221 6.639791 8 C s
225 -5.582172 8 C s 192 -5.352788 7 C s
54 -5.150504 2 C pz 167 -4.542006 6 C s
Vector 136 Occ=0.000000D+00 E= 8.120019D-01
MO Center= 8.7D-01, -7.9D-02, -7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.023868 2 C s 196 23.630205 7 C s
138 -13.378104 5 C s 254 -11.904719 9 C s
82 9.463797 3 C py 167 -8.953864 6 C s
80 -8.689576 3 C s 226 8.350818 8 C px
285 8.254995 10 C py 81 8.006546 3 C px
Vector 137 Occ=0.000000D+00 E= 8.200793D-01
MO Center= 1.3D+00, 5.4D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.299081 9 C s 225 19.769891 8 C s
196 14.587180 7 C s 139 14.445136 5 C px
168 -14.370584 6 C px 140 -12.309975 5 C py
167 -11.861225 6 C s 256 -10.305241 9 C py
283 -9.879008 10 C s 250 8.972229 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281223D-01
MO Center= 1.5D+00, 1.2D+00, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.204056 8 C s 254 -15.905515 9 C s
80 11.301552 3 C s 139 11.027888 5 C px
226 -9.875730 8 C px 168 -9.665647 6 C px
283 -8.953257 10 C s 138 8.722547 5 C s
140 -7.638422 5 C py 169 7.305833 6 C py
Vector 139 Occ=0.000000D+00 E= 8.295111D-01
MO Center= 1.1D+00, 7.4D-01, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.036923 8 C s 167 -12.681303 6 C s
168 -12.731332 6 C px 254 -12.528410 9 C s
139 10.745896 5 C px 140 -9.051327 5 C py
192 8.953025 7 C s 80 8.866446 3 C s
284 8.032967 10 C px 250 -7.185775 9 C s
Vector 140 Occ=0.000000D+00 E= 8.418817D-01
MO Center= 7.4D-01, 8.1D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.709550 9 C s 80 -13.916409 3 C s
196 -12.863558 7 C s 139 -10.328808 5 C px
140 9.146521 5 C py 51 8.181991 2 C s
134 7.769104 5 C s 284 -7.216267 10 C px
168 6.385168 6 C px 221 -5.368296 8 C s
Vector 141 Occ=0.000000D+00 E= 8.524055D-01
MO Center= 5.4D-01, 2.4D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.009344 9 C s 225 -11.857250 8 C s
134 -10.945102 5 C s 256 9.718049 9 C py
283 9.503679 10 C s 76 9.005881 3 C s
196 -8.958262 7 C s 250 -8.192354 9 C s
51 7.732828 2 C s 227 5.877094 8 C py
Vector 142 Occ=0.000000D+00 E= 8.541939D-01
MO Center= 9.4D-01, 3.1D-01, -1.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.773425 9 C s 76 11.886441 3 C s
51 9.447080 2 C s 196 9.456960 7 C s
168 -8.696444 6 C px 284 8.618082 10 C px
167 -8.422254 6 C s 279 7.957365 10 C s
80 7.033298 3 C s 134 -6.431111 5 C s
Vector 143 Occ=0.000000D+00 E= 8.700850D-01
MO Center= 7.5D-01, 1.3D-01, -9.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.201731 5 C s 80 -6.996569 3 C s
192 -6.201571 7 C s 196 5.979593 7 C s
225 5.536974 8 C s 221 -4.956126 8 C s
138 -3.692321 5 C s 168 -3.642919 6 C px
81 -3.565544 3 C px 281 -3.576933 10 C py
Vector 144 Occ=0.000000D+00 E= 8.773619D-01
MO Center= 8.3D-01, 4.6D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.409719 6 C s 196 -8.048747 7 C s
51 7.920730 2 C s 225 6.258895 8 C s
254 5.130975 9 C s 76 -5.075361 3 C s
279 -4.375224 10 C s 284 -4.022770 10 C px
82 3.895840 3 C py 134 3.631564 5 C s
Vector 145 Occ=0.000000D+00 E= 8.865304D-01
MO Center= 5.0D-01, 5.2D-01, -7.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.589902 3 C s 138 8.664787 5 C s
279 8.151114 10 C s 196 -7.041248 7 C s
254 -6.660041 9 C s 163 -6.009231 6 C s
168 5.879472 6 C px 197 5.584806 7 C px
225 -4.359713 8 C s 109 -4.200412 4 O s
Vector 146 Occ=0.000000D+00 E= 9.102038D-01
MO Center= 6.5D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.045968 3 C s 139 4.298340 5 C px
284 4.084080 10 C px 254 -3.983279 9 C s
192 3.502837 7 C s 255 2.876032 9 C px
6 -2.699627 1 Cl s 225 -2.661970 8 C s
283 2.650127 10 C s 168 -2.567152 6 C px
Vector 147 Occ=0.000000D+00 E= 9.224170D-01
MO Center= 1.4D+00, 3.1D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.189413 6 C s 192 -15.797872 7 C s
279 15.049859 10 C s 250 -14.176225 9 C s
134 -13.419100 5 C s 221 12.579055 8 C s
227 8.438990 8 C py 254 7.875002 9 C s
255 6.769498 9 C px 225 -6.168664 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382017D-01
MO Center= 3.2D-01, 9.5D-02, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.968990 6 C s 192 -12.782510 7 C s
51 8.449128 2 C s 80 -7.512168 3 C s
227 -6.590001 8 C py 168 6.278570 6 C px
255 -6.068814 9 C px 134 -5.721066 5 C s
221 5.464278 8 C s 139 -5.388115 5 C px
Vector 149 Occ=0.000000D+00 E= 9.603708D-01
MO Center= 9.1D-01, 1.4D-01, -1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.262972 5 C px 196 -11.132119 7 C s
51 10.773795 2 C s 80 9.952679 3 C s
47 -8.184518 2 C s 192 7.089788 7 C s
138 6.905569 5 C s 168 5.708104 6 C px
254 -5.669961 9 C s 250 5.291559 9 C s
Vector 150 Occ=0.000000D+00 E= 9.636501D-01
MO Center= 4.6D-01, -9.4D-02, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.676331 8 C py 80 10.844574 3 C s
283 10.238449 10 C s 255 9.732883 9 C px
284 9.696280 10 C px 225 -7.625931 8 C s
51 -7.325062 2 C s 256 7.176145 9 C py
197 -6.785809 7 C px 167 -6.583285 6 C s
Vector 151 Occ=0.000000D+00 E= 9.726636D-01
MO Center= 9.5D-01, 7.3D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.908353 2 C s 168 -11.901756 6 C px
225 10.833701 8 C s 197 -9.925090 7 C px
227 9.608033 8 C py 167 -8.194120 6 C s
165 7.423570 6 C py 51 -6.731113 2 C s
80 -6.239714 3 C s 221 -5.950652 8 C s
Vector 152 Occ=0.000000D+00 E= 9.931918D-01
MO Center= 6.2D-01, -1.7D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.558508 6 C px 283 -7.483037 10 C s
51 6.607676 2 C s 196 -6.550212 7 C s
227 -5.641774 8 C py 197 5.146427 7 C px
225 4.795651 8 C s 82 4.743347 3 C py
163 4.491771 6 C s 256 -4.457533 9 C py
Vector 153 Occ=0.000000D+00 E= 1.010898D+00
MO Center= 5.9D-01, 6.1D-02, -2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.598917 8 C s 134 4.477490 5 C s
196 3.342975 7 C s 168 -2.833842 6 C px
279 -2.689753 10 C s 80 -2.567420 3 C s
81 -2.277290 3 C px 283 -2.156565 10 C s
139 -1.915970 5 C px 51 -1.855795 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018552D+00
MO Center= 4.6D-01, 1.4D-01, 7.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.836707 5 C py 163 -10.691995 6 C s
284 9.884298 10 C px 167 -8.691171 6 C s
280 -8.696659 10 C px 168 -8.378453 6 C px
227 7.987673 8 C py 255 7.696360 9 C px
47 -7.486635 2 C s 80 7.294036 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035580D+00
MO Center= 6.1D-01, 3.4D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.429559 2 C s 192 -9.199628 7 C s
279 7.033999 10 C s 51 -6.230230 2 C s
250 -5.702277 9 C s 221 5.037710 8 C s
167 4.978896 6 C s 76 -4.935760 3 C s
284 -4.388101 10 C px 225 4.190278 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077564D+00
MO Center= 5.1D-01, -3.7D-03, 2.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.336758 5 C s 76 -8.682274 3 C s
51 -5.465791 2 C s 225 4.588045 8 C s
254 4.453801 9 C s 284 -4.376922 10 C px
196 -4.149205 7 C s 77 -3.970323 3 C px
163 -3.709197 6 C s 279 -3.198437 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086267D+00
MO Center= 3.5D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.926587 5 C s 136 -8.279178 5 C py
78 7.632222 3 C py 254 7.025115 9 C s
109 -5.918824 4 O s 139 -5.633472 5 C px
163 5.388032 6 C s 168 -4.963243 6 C px
227 4.212916 8 C py 80 -4.180888 3 C s
Vector 158 Occ=0.000000D+00 E= 1.133336D+00
MO Center= 1.1D+00, 9.2D-03, 8.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.170190 9 C s 221 18.822812 8 C s
192 -18.422422 7 C s 134 -16.935855 5 C s
279 15.619771 10 C s 163 14.559311 6 C s
252 -9.580931 9 C py 222 -8.695533 8 C px
47 8.013373 2 C s 80 7.959731 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149480D+00
MO Center= 9.0D-01, 3.0D-01, 1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.937754 10 C s 250 -12.314610 9 C s
221 7.240557 8 C s 136 6.632465 5 C py
135 -6.206622 5 C px 281 5.920067 10 C py
168 4.879542 6 C px 197 4.767586 7 C px
227 -4.771231 8 C py 77 -4.656068 3 C px
Vector 160 Occ=0.000000D+00 E= 1.154017D+00
MO Center= 1.1D-01, -1.5D-03, 3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.293286 5 C px 163 -6.073299 6 C s
77 5.714389 3 C px 76 5.375200 3 C s
168 -5.148527 6 C px 196 4.925986 7 C s
283 4.729503 10 C s 284 4.652638 10 C px
105 4.052597 4 O s 227 3.994251 8 C py
Vector 161 Occ=0.000000D+00 E= 1.168321D+00
MO Center= 5.1D-01, 1.3D-01, -1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.279825 10 C s 250 -12.547772 9 C s
221 11.558008 8 C s 254 10.796278 9 C s
80 -8.861039 3 C s 192 -8.672430 7 C s
139 -8.239575 5 C px 281 8.271174 10 C py
136 7.639289 5 C py 135 -6.153791 5 C px
Vector 162 Occ=0.000000D+00 E= 1.181747D+00
MO Center= 2.5D-01, 1.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.345786 3 C s 135 7.260957 5 C px
136 6.737082 5 C py 80 -6.547519 3 C s
163 -6.574553 6 C s 134 -6.442998 5 C s
279 5.586493 10 C s 221 5.263254 8 C s
196 4.928584 7 C s 225 4.841827 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194413D+00
MO Center= 7.0D-01, -2.9D-02, 6.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.466234 9 C s 134 8.175602 5 C s
76 -7.811626 3 C s 139 -7.511751 5 C px
135 -6.420727 5 C px 80 -5.821170 3 C s
51 -5.649483 2 C s 279 4.960081 10 C s
283 4.851722 10 C s 164 4.060453 6 C px
Vector 164 Occ=0.000000D+00 E= 1.199016D+00
MO Center= 6.4D-01, 4.5D-01, 1.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.476431 10 C s 136 7.784517 5 C py
134 -7.589488 5 C s 192 -7.608858 7 C s
254 7.248072 9 C s 138 -7.066572 5 C s
164 7.090462 6 C px 139 -6.338476 5 C px
80 -6.108425 3 C s 196 5.984073 7 C s
Vector 165 Occ=0.000000D+00 E= 1.224854D+00
MO Center= 9.9D-03, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.626303 9 C s 80 5.427263 3 C s
76 -4.410047 3 C s 225 -4.402596 8 C s
196 -4.278085 7 C s 136 -3.156666 5 C py
109 3.107799 4 O s 138 2.970630 5 C s
284 2.972128 10 C px 51 -2.758284 2 C s
Vector 166 Occ=0.000000D+00 E= 1.236113D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.324366 6 C s 279 -4.263820 10 C s
192 -2.537338 7 C s 80 -2.286866 3 C s
82 2.187696 3 C py 136 -2.198467 5 C py
81 2.025478 3 C px 51 1.863166 2 C s
165 -1.651114 6 C py 164 1.602495 6 C px
Vector 167 Occ=0.000000D+00 E= 1.243063D+00
MO Center= 2.7D-01, 4.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.481393 5 C s 192 13.403333 7 C s
163 -13.303915 6 C s 279 -11.306994 10 C s
250 10.555860 9 C s 135 9.312227 5 C px
221 -8.589379 8 C s 281 -7.656003 10 C py
252 6.142166 9 C py 164 -5.976263 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252021D+00
MO Center= 1.5D-01, 3.0D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 10.999279 6 C s 167 9.745046 6 C s
134 -9.681473 5 C s 51 -8.092764 2 C s
139 -7.955359 5 C px 221 7.579446 8 C s
47 -7.455218 2 C s 168 7.392737 6 C px
80 -6.509137 3 C s 254 6.493683 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263309D+00
MO Center= -5.1D-01, 3.7D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.995732 5 C px 80 6.206999 3 C s
134 -4.991194 5 C s 279 4.990238 10 C s
284 4.916623 10 C px 250 -4.806440 9 C s
167 -4.567388 6 C s 254 -4.579434 9 C s
285 -4.169747 10 C py 255 3.917056 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277006D+00
MO Center= 6.7D-01, 3.4D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.330783 10 C s 76 -10.843425 3 C s
135 -10.668905 5 C px 51 -9.153836 2 C s
221 7.632375 8 C s 139 -6.917590 5 C px
254 6.415567 9 C s 77 -6.081184 3 C px
82 -5.762424 3 C py 281 5.346442 10 C py
Vector 171 Occ=0.000000D+00 E= 1.289104D+00
MO Center= -1.0D-01, 2.2D-01, 3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.104605 10 C s 134 -15.039081 5 C s
250 -12.043479 9 C s 221 9.754842 8 C s
163 9.207194 6 C s 192 -8.951315 7 C s
281 7.998858 10 C py 135 -7.903687 5 C px
196 6.849232 7 C s 47 -5.317441 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297394D+00
MO Center= -1.0D+00, 3.8D-01, 4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.679648 2 C s 105 -5.685028 4 O s
134 -5.566536 5 C s 51 -5.030755 2 C s
78 4.505459 3 C py 80 3.631175 3 C s
254 -3.160156 9 C s 192 -3.055190 7 C s
76 -2.920634 3 C s 6 -2.783790 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315396D+00
MO Center= 2.6D-02, 6.5D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.474576 2 C s 250 -9.044392 9 C s
167 -8.836877 6 C s 284 8.358892 10 C px
81 7.310677 3 C px 76 7.202207 3 C s
196 7.227012 7 C s 225 -6.861694 8 C s
138 -6.236959 5 C s 134 -5.477769 5 C s
Vector 174 Occ=0.000000D+00 E= 1.315596D+00
MO Center= 7.6D-01, 2.7D-01, 8.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.995222 2 C s 47 10.410167 2 C s
76 -10.106241 3 C s 279 -9.971477 10 C s
225 -8.245878 8 C s 250 7.543571 9 C s
168 6.300037 6 C px 136 -6.136837 5 C py
78 5.208397 3 C py 197 4.796657 7 C px
Vector 175 Occ=0.000000D+00 E= 1.335192D+00
MO Center= 1.1D+00, 9.9D-02, -2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.070866 10 C s 51 3.933520 2 C s
192 -3.937120 7 C s 80 -3.615814 3 C s
283 -3.097101 10 C s 196 -2.895036 7 C s
47 2.846335 2 C s 284 -2.839538 10 C px
140 2.792495 5 C py 168 2.782981 6 C px
Vector 176 Occ=0.000000D+00 E= 1.346898D+00
MO Center= 8.6D-01, 1.2D+00, -3.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.161036 7 C s 279 -10.349741 10 C s
76 8.837741 3 C s 164 -7.795216 6 C px
135 7.680989 5 C px 134 -6.954160 5 C s
225 -6.979823 8 C s 196 -6.694256 7 C s
80 6.364292 3 C s 163 -5.324727 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358778D+00
MO Center= 9.0D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.495753 5 C s 250 -8.290355 9 C s
227 6.909010 8 C py 167 -6.551262 6 C s
80 -6.111614 3 C s 197 -6.126345 7 C px
168 -5.943727 6 C px 254 5.626298 9 C s
223 -5.060201 8 C py 138 -4.707729 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365834D+00
MO Center= 5.7D-01, 3.7D-01, 1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.530397 7 C s 279 -7.454916 10 C s
227 7.277843 8 C py 167 -7.030789 6 C s
255 6.244608 9 C px 251 -6.201909 9 C px
168 -5.617270 6 C px 223 -5.636118 8 C py
47 -5.256404 2 C s 105 4.821239 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384285D+00
MO Center= 2.6D-01, 5.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.779378 3 C s 51 -13.044023 2 C s
225 11.785089 8 C s 134 -11.300933 5 C s
135 9.732205 5 C px 168 -8.952098 6 C px
163 -8.835227 6 C s 77 8.061427 3 C px
221 6.355529 8 C s 192 -5.702095 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396128D+00
MO Center= -4.3D-01, 7.2D-02, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.981935 2 C s 82 5.075164 3 C py
250 -4.779899 9 C s 280 4.750541 10 C px
163 4.712381 6 C s 135 -4.273045 5 C px
78 4.083817 3 C py 136 -3.865331 5 C py
81 3.473555 3 C px 134 3.459521 5 C s
Vector 181 Occ=0.000000D+00 E= 1.402035D+00
MO Center= -2.4D-01, 6.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.287267 3 C s 254 6.061701 9 C s
196 -5.693576 7 C s 136 -5.596736 5 C py
47 5.567841 2 C s 81 -5.547528 3 C px
51 -5.344672 2 C s 167 5.270688 6 C s
163 4.804310 6 C s 78 4.178968 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420040D+00
MO Center= 4.0D-01, 1.1D-02, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.962741 2 C s 192 -5.459414 7 C s
134 -5.314841 5 C s 77 3.116028 3 C px
135 2.878137 5 C px 225 2.842366 8 C s
138 2.514170 5 C s 283 -2.469292 10 C s
6 -2.430966 1 Cl s 254 -2.440988 9 C s
Vector 183 Occ=0.000000D+00 E= 1.438961D+00
MO Center= 1.1D+00, 8.1D-02, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.519731 9 C s 280 -7.423012 10 C px
251 -6.287745 9 C px 196 5.351577 7 C s
279 -4.803404 10 C s 225 -4.676204 8 C s
136 4.156373 5 C py 138 -3.605455 5 C s
168 -3.507536 6 C px 283 3.352262 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456469D+00
MO Center= 6.6D-01, 4.0D-01, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.326102 5 C s 279 -10.485727 10 C s
163 -9.168374 6 C s 105 -9.024237 4 O s
76 8.431791 3 C s 168 -5.004605 6 C px
283 4.858919 10 C s 80 -4.710004 3 C s
280 -4.689654 10 C px 221 4.605698 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464886D+00
MO Center= -5.7D-02, -1.6D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.286133 3 C s 254 -8.010138 9 C s
250 7.457482 9 C s 284 7.258742 10 C px
192 6.306913 7 C s 280 -6.019774 10 C px
225 -5.399519 8 C s 255 5.420202 9 C px
139 5.130468 5 C px 167 -4.835718 6 C s
Vector 186 Occ=0.000000D+00 E= 1.469919D+00
MO Center= 1.0D+00, 1.5D-01, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.806553 10 C s 134 -10.587008 5 C s
254 -7.942883 9 C s 225 7.163070 8 C s
80 6.327443 3 C s 163 -6.080168 6 C s
139 6.033801 5 C px 283 -5.496449 10 C s
192 4.803514 7 C s 138 4.529540 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485813D+00
MO Center= 9.8D-01, 5.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.815577 10 C s 225 7.404750 8 C s
250 -6.651454 9 C s 134 -6.188249 5 C s
136 5.121847 5 C py 283 -5.143810 10 C s
76 -4.834597 3 C s 256 -4.701195 9 C py
51 4.578274 2 C s 196 -4.344057 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498413D+00
MO Center= 1.1D+00, 1.2D-01, -8.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.686987 7 C s 225 -7.360813 8 C s
76 6.845079 3 C s 250 -6.249527 9 C s
284 6.039395 10 C px 51 5.534022 2 C s
105 4.877465 4 O s 77 4.711271 3 C px
279 4.163733 10 C s 254 -4.078577 9 C s
Vector 189 Occ=0.000000D+00 E= 1.504423D+00
MO Center= 9.5D-01, -3.5D-01, -4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.051870 10 C s 250 -8.785606 9 C s
134 -7.368504 5 C s 80 -7.295411 3 C s
192 7.143470 7 C s 76 6.198300 3 C s
275 -4.670150 10 C s 254 4.508180 9 C s
138 -4.180586 5 C s 47 3.945900 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509377D+00
MO Center= 1.4D+00, 7.5D-01, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.441335 9 C s 192 -7.732753 7 C s
221 -6.090370 8 C s 223 5.249332 8 C py
279 4.325341 10 C s 252 4.107077 9 C py
134 3.225234 5 C s 196 3.163712 7 C s
227 -2.915980 8 C py 283 -2.624912 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516285D+00
MO Center= 1.2D+00, 1.5D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.148533 5 C s 250 -10.661070 9 C s
80 -9.715984 3 C s 139 -8.337106 5 C px
254 8.068520 9 C s 280 7.942745 10 C px
279 6.392157 10 C s 251 6.182109 9 C px
285 4.621011 10 C py 76 -4.523272 3 C s
Vector 192 Occ=0.000000D+00 E= 1.525184D+00
MO Center= 1.3D+00, 5.3D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.793349 9 C s 221 -11.834450 8 C s
163 10.268898 6 C s 252 8.177063 9 C py
136 -7.653888 5 C py 223 7.461481 8 C py
76 7.110664 3 C s 227 -7.088163 8 C py
283 -6.885829 10 C s 255 -6.648094 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545126D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.570868 8 C s 250 7.002151 9 C s
139 6.660210 5 C px 134 -6.276103 5 C s
167 -5.832746 6 C s 51 5.059241 2 C s
221 -4.882207 8 C s 227 3.898223 8 C py
82 3.706761 3 C py 223 -3.711264 8 C py
Vector 194 Occ=0.000000D+00 E= 1.547189D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.354953 5 C s 192 -7.828913 7 C s
80 6.195581 3 C s 163 -6.112463 6 C s
255 5.935296 9 C px 225 -4.763042 8 C s
221 4.733094 8 C s 51 -4.283566 2 C s
283 4.166264 10 C s 222 -3.787001 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561982D+00
MO Center= 4.2D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.419061 5 C py 163 -6.895710 6 C s
165 6.351095 6 C py 164 6.255459 6 C px
196 6.212801 7 C s 135 6.165269 5 C px
51 5.886623 2 C s 134 5.886567 5 C s
167 -5.854649 6 C s 105 5.631242 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574791D+00
MO Center= 1.3D+00, 3.5D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.776291 10 C s 136 6.548377 5 C py
221 6.482118 8 C s 192 -6.142579 7 C s
250 -5.642290 9 C s 252 -4.332885 9 C py
164 3.775239 6 C px 223 -3.613444 8 C py
281 3.359292 10 C py 255 3.203719 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581258D+00
MO Center= 1.3D+00, 5.8D-02, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.680950 8 C s 80 -9.156916 3 C s
254 7.647814 9 C s 138 -6.796693 5 C s
169 -6.425231 6 C py 196 6.081033 7 C s
192 -5.321075 7 C s 197 -4.993571 7 C px
139 -4.943375 5 C px 227 4.566073 8 C py
Vector 198 Occ=0.000000D+00 E= 1.599577D+00
MO Center= -5.7D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.228023 2 C s 283 -7.103201 10 C s
225 6.467462 8 C s 254 -6.298655 9 C s
196 6.084711 7 C s 250 -5.363453 9 C s
136 -5.319145 5 C py 280 5.119587 10 C px
227 -4.817885 8 C py 221 -4.683344 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626888D+00
MO Center= 1.5D-01, 4.6D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.898427 5 C py 279 8.920838 10 C s
163 -8.456641 6 C s 192 7.884801 7 C s
168 -6.783327 6 C px 281 6.736760 10 C py
196 6.673390 7 C s 76 6.394328 3 C s
165 5.338945 6 C py 254 -4.681692 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635593D+00
MO Center= 1.1D+00, 4.2D-01, -8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.508613 7 C s 134 13.092171 5 C s
279 -11.578142 10 C s 163 -10.178725 6 C s
221 -9.946648 8 C s 250 9.888480 9 C s
47 -6.710118 2 C s 281 -5.041291 10 C py
136 -4.535024 5 C py 222 4.492434 8 C px
Vector 201 Occ=0.000000D+00 E= 1.656113D+00
MO Center= 9.8D-02, 6.7D-02, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.106216 8 C s 47 8.800610 2 C s
163 -6.745620 6 C s 168 -6.493587 6 C px
51 -6.070130 2 C s 134 5.208875 5 C s
165 4.882928 6 C py 136 4.755352 5 C py
135 4.035302 5 C px 43 -4.008153 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675440D+00
MO Center= -1.7D-01, -2.2D-01, 7.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.688385 2 C s 134 16.586306 5 C s
80 -16.431551 3 C s 279 -15.330853 10 C s
254 11.698934 9 C s 76 -11.096767 3 C s
47 9.606885 2 C s 163 -8.529642 6 C s
138 -8.311959 5 C s 284 -7.069404 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688263D+00
MO Center= 1.4D+00, 3.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.532035 8 C s 196 -15.732482 7 C s
221 -11.737789 8 C s 138 8.221845 5 C s
192 7.844164 7 C s 283 -7.685731 10 C s
226 -7.216556 8 C px 134 -6.624357 5 C s
250 6.194299 9 C s 284 -5.731857 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695755D+00
MO Center= 1.9D+00, 5.2D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.934430 8 C s 221 -17.421307 8 C s
192 16.149764 7 C s 250 14.738788 9 C s
196 -14.472834 7 C s 279 -12.664466 10 C s
138 11.022194 5 C s 283 -9.942318 10 C s
51 -9.303739 2 C s 163 -9.176470 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704169D+00
MO Center= 1.1D+00, 8.4D-01, 1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.348744 9 C s 163 18.996037 6 C s
51 18.542919 2 C s 139 14.215817 5 C px
192 -12.600029 7 C s 196 11.391888 7 C s
225 10.602152 8 C s 140 -9.971388 5 C py
283 -9.704027 10 C s 167 -9.388716 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708677D+00
MO Center= 8.4D-01, -5.9D-01, 2.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.664176 7 C s 279 -16.859121 10 C s
51 -13.982546 2 C s 250 13.033768 9 C s
134 9.533605 5 C s 254 -8.604833 9 C s
163 -8.080660 6 C s 140 -7.920502 5 C py
168 -7.215605 6 C px 221 -5.930188 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746652D+00
MO Center= 1.5D-02, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.963802 7 C s 76 7.819557 3 C s
134 -7.842298 5 C s 138 -6.828433 5 C s
47 -6.579718 2 C s 163 6.260201 6 C s
72 -4.300344 3 C s 225 -4.171999 8 C s
139 -4.113085 5 C px 80 -4.069480 3 C s
Vector 208 Occ=0.000000D+00 E= 1.780293D+00
MO Center= 6.7D-01, 5.1D-01, 8.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.647219 2 C s 80 4.636247 3 C s
135 3.992984 5 C px 138 3.733668 5 C s
225 3.719241 8 C s 76 3.262860 3 C s
254 -2.836717 9 C s 285 -2.604528 10 C py
78 2.517555 3 C py 139 2.515132 5 C px
Vector 209 Occ=0.000000D+00 E= 1.815070D+00
MO Center= -7.4D-01, 3.2D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.952213 2 C s 51 -9.905437 2 C s
168 -7.254309 6 C px 135 5.856994 5 C px
77 5.745646 3 C px 80 5.082691 3 C s
134 -4.807295 5 C s 140 -4.681475 5 C py
225 4.632604 8 C s 255 4.509404 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852233D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.058094 6 C px 227 -8.400541 8 C py
167 7.769130 6 C s 197 7.315708 7 C px
134 -6.276442 5 C s 255 -5.843832 9 C px
51 5.353832 2 C s 165 -5.242491 6 C py
140 5.165329 5 C py 136 -5.061526 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870633D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.692717 5 C s 250 7.461451 9 C s
279 -7.260203 10 C s 163 -6.383598 6 C s
281 -5.053011 10 C py 76 -4.538651 3 C s
6 3.767209 1 Cl s 330 3.410506 14 H s
221 -3.064331 8 C s 168 2.749182 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894725D+00
MO Center= 2.0D-01, -2.8D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.391095 1 Cl s 227 5.899980 8 C py
197 -4.588721 7 C px 283 4.560680 10 C s
255 4.442654 9 C px 47 -3.851711 2 C s
168 -3.682971 6 C px 284 3.686850 10 C px
167 -3.279013 6 C s 169 -3.249180 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919985D+00
MO Center= -7.3D-01, -1.3D-01, -7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.125178 1 Cl s 225 -4.355259 8 C s
47 -3.725231 2 C s 22 -3.400803 1 Cl s
37 -3.257199 1 Cl dzz 139 -3.146228 5 C px
32 -3.117446 1 Cl dxx 35 -3.107905 1 Cl dyy
135 -2.811772 5 C px 167 2.485680 6 C s
Vector 214 Occ=0.000000D+00 E= 1.947379D+00
MO Center= 4.6D-01, 6.9D-01, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.448953 6 C s 227 -4.158996 8 C py
197 3.985650 7 C px 284 -3.366713 10 C px
255 -3.284368 9 C px 283 -3.255377 10 C s
340 3.203693 15 H s 51 -3.179410 2 C s
169 3.166543 6 C py 138 2.977573 5 C s
Vector 215 Occ=0.000000D+00 E= 1.969975D+00
MO Center= -5.9D-01, 3.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.252414 1 Cl s 279 7.194403 10 C s
250 -4.492722 9 C s 136 4.396085 5 C py
281 2.999818 10 C py 135 -2.831340 5 C px
47 -2.752518 2 C s 254 2.251870 9 C s
35 -2.240133 1 Cl dyy 22 -2.225350 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054057D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.983325 2 C s 6 -6.137597 1 Cl s
43 -4.602965 2 C s 90 3.860091 3 C dxx
105 -3.607914 4 O s 72 2.881075 3 C s
64 -2.806325 2 C dyy 148 -2.734714 5 C dxx
66 -2.655624 2 C dzz 22 2.637996 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.126984D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.215184 8 C s 135 4.242404 5 C px
223 -4.254837 8 C py 251 -3.950117 9 C px
280 -3.282748 10 C px 279 -3.208246 10 C s
294 3.199487 10 C dxy 136 3.176666 5 C py
252 -3.033393 9 C py 165 2.911337 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151367D+00
MO Center= 2.0D+00, 2.1D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.828278 9 C s 279 -4.825872 10 C s
265 4.293868 9 C dxy 294 3.671751 10 C dxy
236 3.608753 8 C dxy 51 3.581945 2 C s
223 3.095567 8 C py 136 -2.405459 5 C py
254 2.414609 9 C s 196 -2.290423 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188500D+00
MO Center= 5.4D-01, 1.2D+00, -1.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.840979 7 C s 134 -3.240230 5 C s
207 -2.938818 7 C dxy 135 2.801571 5 C px
51 2.779970 2 C s 151 -2.574454 5 C dyy
225 -2.572176 8 C s 164 -2.446235 6 C px
238 -2.005327 8 C dyy 254 -2.012487 9 C s
Vector 220 Occ=0.000000D+00 E= 2.200435D+00
MO Center= 8.9D-01, 9.4D-01, -6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.305411 8 C dyy 265 -4.635825 9 C dxy
207 4.080627 7 C dxy 279 4.039838 10 C s
178 3.959587 6 C dxy 294 -3.715900 10 C dxy
136 3.404890 5 C py 206 -3.318255 7 C dxx
130 -3.174306 5 C s 47 -3.089056 2 C s
Vector 221 Occ=0.000000D+00 E= 2.239807D+00
MO Center= 3.2D-01, 7.2D-01, 7.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.687266 3 C s 275 -5.420241 10 C s
134 -5.054789 5 C s 151 4.761793 5 C dyy
177 -4.539195 6 C dxx 130 4.144404 5 C s
149 -4.127026 5 C dxy 296 -3.622133 10 C dyy
196 -3.506823 7 C s 188 3.430553 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295781D+00
MO Center= -1.5D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.704899 16 H s 149 4.282938 5 C dxy
91 3.993022 3 C dxy 246 4.012877 9 C s
296 -3.937719 10 C dyy 293 -3.894981 10 C dxx
76 3.550559 3 C s 148 3.560151 5 C dxx
275 -3.527507 10 C s 267 3.419700 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396329D+00
MO Center= 3.3D-01, 3.8D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.335636 10 C dxy 350 -6.328764 16 H s
178 -5.040212 6 C dxy 148 -4.933152 5 C dxx
254 -4.731082 9 C s 296 4.631539 10 C dyy
284 4.512554 10 C px 320 -4.150810 13 H s
151 4.020665 5 C dyy 225 -4.036127 8 C s
Vector 224 Occ=0.000000D+00 E= 2.423619D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.619025 9 C s 51 -2.193566 2 C s
196 2.183619 7 C s 320 1.812569 13 H s
330 -1.797263 14 H s 235 1.785025 8 C dxx
17 1.652897 1 Cl py 148 1.655713 5 C dxx
77 -1.637508 3 C px 178 1.574959 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455473D+00
MO Center= -2.0D+00, -1.5D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.345181 7 C s 225 -2.328511 8 C s
140 -2.168258 5 C py 47 2.155681 2 C s
284 2.104965 10 C px 255 2.082453 9 C px
178 -1.875786 6 C dxy 283 1.831522 10 C s
51 -1.785221 2 C s 320 -1.732610 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471888D+00
MO Center= 1.3D+00, 2.5D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.654100 15 H s 265 10.033837 9 C dxy
350 -8.514971 16 H s 294 8.185466 10 C dxy
267 -7.918837 9 C dyy 250 6.779950 9 C s
296 6.697915 10 C dyy 330 -6.521193 14 H s
235 6.301912 8 C dxx 246 -6.183289 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517194D+00
MO Center= -2.2D+00, -1.5D+00, -5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.515784 3 C s 51 5.441491 2 C s
134 3.962473 5 C s 225 -2.910051 8 C s
81 2.469967 3 C px 47 2.216119 2 C s
168 2.153872 6 C px 82 2.093045 3 C py
196 -1.785502 7 C s 139 1.639799 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552330D+00
MO Center= -2.3D+00, -1.6D+00, -9.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.696944 3 C s 284 6.536539 10 C px
283 4.507465 10 C s 225 -4.425897 8 C s
254 -4.386843 9 C s 168 -4.363833 6 C px
255 4.082383 9 C px 279 4.065499 10 C s
196 3.861627 7 C s 47 -3.690978 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564477D+00
MO Center= -2.1D+00, -1.6D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.946617 2 C s 50 -1.715494 2 C pz
151 1.482113 5 C dyy 265 1.442813 9 C dxy
294 1.329013 10 C dxy 16 -1.243037 1 Cl px
225 1.229274 8 C s 78 1.218369 3 C py
105 1.222808 4 O s 17 -1.159518 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636719D+00
MO Center= -1.6D+00, -5.3D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.486904 2 C s 149 -3.667998 5 C dxy
196 -3.194732 7 C s 250 -3.183500 9 C s
91 -3.083277 3 C dxy 82 2.987265 3 C py
81 2.928613 3 C px 134 2.522512 5 C s
296 -2.481982 10 C dyy 168 2.416767 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647745D+00
MO Center= -2.1D+00, -1.3D+00, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.664016 3 C s 284 3.920919 10 C px
105 3.867453 4 O s 254 -3.799188 9 C s
51 -3.772281 2 C s 255 3.494951 9 C px
285 -3.100950 10 C py 227 2.644525 8 C py
283 2.630044 10 C s 78 -2.600735 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675262D+00
MO Center= -1.4D+00, -3.3D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.145410 10 C s 196 4.213622 7 C s
149 -4.037497 5 C dxy 51 3.689675 2 C s
91 -3.600940 3 C dxy 138 -3.457225 5 C s
296 -3.386991 10 C dyy 250 -3.320529 9 C s
350 3.313232 16 H s 275 -3.271542 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732553D+00
MO Center= -1.6D+00, 8.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.600309 4 O s 78 -5.642856 3 C py
107 -4.478783 4 O py 47 -4.397708 2 C s
134 -4.369631 5 C s 51 -4.059596 2 C s
91 3.672496 3 C dxy 109 3.616349 4 O s
77 3.349368 3 C px 72 -3.140154 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801703D+00
MO Center= -1.0D+00, -8.2D-01, 7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.963053 1 Cl s 105 -3.207111 4 O s
225 2.730438 8 C s 51 -2.705592 2 C s
134 2.574624 5 C s 196 -2.057353 7 C s
279 -1.609903 10 C s 78 1.575208 3 C py
22 1.470900 1 Cl s 138 1.414482 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819156D+00
MO Center= 8.2D-01, -9.2D-02, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.212313 1 Cl s 51 -3.086796 2 C s
80 2.628020 3 C s 138 2.222356 5 C s
139 2.092109 5 C px 250 2.062919 9 C s
254 -1.920124 9 C s 47 -1.902415 2 C s
196 -1.815207 7 C s 279 -1.677251 10 C s
Vector 236 Occ=0.000000D+00 E= 2.915801D+00
MO Center= -1.9D-01, -4.8D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.013232 3 C s 47 3.027683 2 C s
300 -2.861778 11 H s 196 -2.698731 7 C s
285 -2.569674 10 C py 76 -2.230428 3 C s
256 2.127016 9 C py 284 2.014775 10 C px
138 1.902153 5 C s 255 1.876226 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964935D+00
MO Center= 2.2D+00, 2.5D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.156772 8 C pz 279 1.015857 10 C s
196 -0.885239 7 C s 216 -0.882678 8 C pz
352 -0.869678 16 H s 302 0.845801 11 H s
76 -0.828564 3 C s 135 -0.773910 5 C px
278 -0.759345 10 C pz 168 0.710706 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972387D+00
MO Center= 1.9D+00, 5.4D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.384038 2 C s 139 2.594578 5 C px
254 -2.381078 9 C s 82 2.064329 3 C py
81 1.707128 3 C px 283 -1.646476 10 C s
279 -1.637636 10 C s 83 -1.357829 3 C pz
135 1.348338 5 C px 227 -1.334473 8 C py
Vector 239 Occ=0.000000D+00 E= 2.987037D+00
MO Center= -1.7D-01, -3.9D-01, 4.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.331313 9 C s 51 3.922210 2 C s
310 3.918975 12 H s 80 -3.478896 3 C s
340 3.371287 15 H s 134 2.700485 5 C s
77 -2.521170 3 C px 284 -2.241745 10 C px
135 -2.094973 5 C px 48 2.076668 2 C px
Vector 240 Occ=0.000000D+00 E= 3.011440D+00
MO Center= 1.7D+00, 6.5D-02, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.864260 2 C s 254 -3.615623 9 C s
340 -3.091943 15 H s 330 -2.598701 14 H s
310 2.552522 12 H s 196 2.325958 7 C s
139 2.261745 5 C px 250 -1.993756 9 C s
252 -1.953198 9 C py 167 -1.679142 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034811D+00
MO Center= 7.0D-01, 2.5D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.078861 2 C s 310 -2.468328 12 H s
81 1.985122 3 C px 139 1.661600 5 C px
163 1.562520 6 C s 135 -1.385150 5 C px
43 1.368833 2 C s 168 1.375622 6 C px
254 -1.248957 9 C s 83 -1.211921 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060193D+00
MO Center= 8.9D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.217463 2 C s 300 -3.900052 11 H s
76 -3.321479 3 C s 78 2.590488 3 C py
163 2.357969 6 C s 135 -2.114274 5 C px
48 1.847875 2 C px 350 1.707711 16 H s
136 -1.477469 5 C py 77 -1.465730 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091859D+00
MO Center= -8.9D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.588069 2 C s 279 2.506350 10 C s
47 -2.298770 2 C s 196 -2.064620 7 C s
134 -1.950571 5 C s 76 1.781961 3 C s
250 -1.752439 9 C s 78 -1.619965 3 C py
310 1.516819 12 H s 254 1.156461 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134048D+00
MO Center= 6.8D-01, 9.5D-01, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.803661 13 H s 350 -4.232662 16 H s
163 3.792451 6 C s 281 -3.382903 10 C py
159 -3.198419 6 C s 279 -3.162435 10 C s
196 3.099368 7 C s 250 3.039728 9 C s
165 -2.692055 6 C py 192 -2.519400 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149391D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.628430 5 C s 330 3.640509 14 H s
225 3.372355 8 C s 51 3.190148 2 C s
283 -3.203548 10 C s 76 -3.001853 3 C s
222 -3.015310 8 C px 163 -2.658631 6 C s
47 2.533186 2 C s 221 2.353944 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196101D+00
MO Center= 1.2D+00, 1.6D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.082411 2 C s 167 -3.867575 6 C s
135 3.735519 5 C px 47 3.553088 2 C s
221 3.484651 8 C s 139 3.442636 5 C px
254 -3.429834 9 C s 279 -3.187565 10 C s
196 3.099613 7 C s 105 -3.070595 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228383D+00
MO Center= 4.6D-01, 3.1D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.549162 3 C s 225 2.512814 8 C s
284 -2.425021 10 C px 167 1.848533 6 C s
283 -1.824237 10 C s 81 -1.811695 3 C px
149 1.646583 5 C dxy 227 -1.611267 8 C py
255 -1.525426 9 C px 80 -1.474453 3 C s
Vector 248 Occ=0.000000D+00 E= 3.247982D+00
MO Center= 1.2D+00, 2.5D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.965200 2 C s 47 1.810562 2 C s
300 -1.630114 11 H s 284 -1.505366 10 C px
221 1.452575 8 C s 196 -1.405019 7 C s
168 1.244582 6 C px 80 -1.193572 3 C s
197 1.065507 7 C px 255 -1.019938 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270637D+00
MO Center= 6.9D-01, 6.3D-01, 4.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.496535 6 C s 168 3.185822 6 C px
196 -3.092607 7 C s 254 2.907599 9 C s
105 -2.613868 4 O s 284 -2.582255 10 C px
140 2.317261 5 C py 350 -2.082600 16 H s
296 1.895603 10 C dyy 255 -1.862136 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279967D+00
MO Center= 1.6D+00, 6.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.251302 6 C px 196 -2.141692 7 C s
51 1.714987 2 C s 254 1.595700 9 C s
140 1.301631 5 C py 167 1.251211 6 C s
284 -1.168828 10 C px 197 1.125352 7 C px
300 -1.053026 11 H s 255 -1.017517 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303672D+00
MO Center= 3.2D-02, 7.0D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.356534 4 O s 167 -2.740531 6 C s
80 2.693392 3 C s 254 -2.441892 9 C s
279 2.439031 10 C s 168 -2.402431 6 C px
140 -2.368961 5 C py 221 2.161865 8 C s
109 -2.036646 4 O s 227 2.035731 8 C py
Vector 252 Occ=0.000000D+00 E= 3.336333D+00
MO Center= -3.4D-01, -8.5D-02, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.850166 2 C s 310 2.559360 12 H s
51 2.526109 2 C s 225 2.389243 8 C s
48 2.265621 2 C px 139 1.994563 5 C px
167 -1.922198 6 C s 105 -1.696014 4 O s
300 -1.688931 11 H s 82 1.588175 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339870D+00
MO Center= 1.4D-01, 3.3D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.000973 4 O s 80 5.682666 3 C s
134 -3.245392 5 C s 284 2.985222 10 C px
254 -2.870204 9 C s 250 2.689719 9 C s
225 -2.478117 8 C s 47 -2.338250 2 C s
255 2.230028 9 C px 78 -2.170204 3 C py
Vector 254 Occ=0.000000D+00 E= 3.364995D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.300227 4 O s 51 4.542711 2 C s
134 3.921237 5 C s 279 -3.711927 10 C s
80 3.359977 3 C s 221 -3.028552 8 C s
163 -2.473960 6 C s 252 2.439020 9 C py
250 2.409142 9 C s 281 -2.323290 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383674D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.851698 5 C s 221 -6.553071 8 C s
279 -6.329983 10 C s 250 6.043344 9 C s
225 4.836311 8 C s 163 -4.664652 6 C s
281 -4.172035 10 C py 252 3.631275 9 C py
283 -3.313615 10 C s 135 3.142518 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419555D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.459934 9 C s 105 -3.322497 4 O s
320 2.313870 13 H s 164 2.213211 6 C px
47 2.184450 2 C s 78 2.144020 3 C py
280 -2.025805 10 C px 279 -1.907757 10 C s
300 -1.915792 11 H s 169 -1.767171 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437875D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.502241 5 C s 300 -3.123495 11 H s
47 -3.004391 2 C s 43 2.493104 2 C s
225 2.164337 8 C s 51 -2.098049 2 C s
62 -1.920336 2 C dxy 105 -1.904348 4 O s
310 -1.744867 12 H s 283 -1.686003 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462832D+00
MO Center= 1.5D+00, 3.3D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.051978 9 C s 76 -2.264756 3 C s
134 1.803465 5 C s 80 -1.786852 3 C s
283 -1.509688 10 C s 285 1.439568 10 C py
139 -1.373896 5 C px 246 -1.270963 9 C s
256 -1.265859 9 C py 284 -1.196721 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467517D+00
MO Center= 1.8D+00, 1.4D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.515641 9 C s 196 2.175795 7 C s
139 -1.875884 5 C px 80 -1.823865 3 C s
135 -1.752914 5 C px 246 -1.741096 9 C s
138 -1.683185 5 C s 136 1.528954 5 C py
76 -1.392244 3 C s 330 -1.385242 14 H s
Vector 260 Occ=0.000000D+00 E= 3.483921D+00
MO Center= 1.1D+00, 2.0D-01, -4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.883131 5 C px 255 1.857065 9 C px
167 -1.632900 6 C s 139 1.551736 5 C px
226 -1.528622 8 C px 196 -1.422673 7 C s
264 1.389630 9 C dxx 80 1.347558 3 C s
227 1.316572 8 C py 281 -1.312108 10 C py
Vector 261 Occ=0.000000D+00 E= 3.489818D+00
MO Center= 1.1D+00, 4.6D-01, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.615643 8 C s 51 2.281785 2 C s
134 -2.252600 5 C s 105 -1.759000 4 O s
225 -1.628323 8 C s 340 -1.451017 15 H s
47 1.348374 2 C s 78 1.219678 3 C py
279 1.095800 10 C s 22 -1.045863 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499337D+00
MO Center= -6.8D-01, -5.1D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.122925 5 C s 250 3.466225 9 C s
51 -3.349647 2 C s 76 2.548047 3 C s
225 2.471131 8 C s 105 -2.446506 4 O s
135 2.431286 5 C px 163 -2.434879 6 C s
279 -2.289688 10 C s 281 -2.162962 10 C py
Vector 263 Occ=0.000000D+00 E= 3.509900D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.037522 9 C s 51 2.374719 2 C s
47 2.092333 2 C s 76 -2.060855 3 C s
251 -1.640048 9 C px 330 -1.565190 14 H s
80 -1.505571 3 C s 164 1.465327 6 C px
246 -1.438896 9 C s 222 1.368325 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541737D+00
MO Center= 6.0D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.284425 9 C s 163 -2.477848 6 C s
76 2.378513 3 C s 80 -2.341587 3 C s
225 2.088565 8 C s 284 -1.974537 10 C px
105 -1.888600 4 O s 279 -1.867464 10 C s
280 -1.568648 10 C px 136 1.259037 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558656D+00
MO Center= 1.3D+00, 4.3D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.606437 6 C s 250 -3.966101 9 C s
279 3.591266 10 C s 138 -2.881203 5 C s
281 2.640640 10 C py 225 -2.337093 8 C s
135 -2.267661 5 C px 192 -1.974921 7 C s
254 1.955103 9 C s 196 1.928748 7 C s
Vector 266 Occ=0.000000D+00 E= 3.561143D+00
MO Center= 5.2D-01, 2.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.230814 5 C s 76 -2.153396 3 C s
78 2.151645 3 C py 80 2.092750 3 C s
279 -1.966344 10 C s 136 -1.891287 5 C py
281 -1.841741 10 C py 254 -1.520567 9 C s
285 -1.455828 10 C py 47 1.438583 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586596D+00
MO Center= 1.1D-01, 3.4D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.967294 5 C s 51 2.579344 2 C s
78 2.110412 3 C py 136 -1.731846 5 C py
275 -1.679179 10 C s 192 -1.564485 7 C s
350 1.344372 16 H s 296 -1.319734 10 C dyy
76 -1.300871 3 C s 62 1.271583 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599061D+00
MO Center= 1.0D+00, 1.2D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.876974 8 C s 279 3.694041 10 C s
134 3.661638 5 C s 221 -3.498243 8 C s
192 -2.724562 7 C s 256 2.656699 9 C py
252 2.232089 9 C py 149 -2.084877 5 C dxy
285 -2.025864 10 C py 164 1.904421 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619916D+00
MO Center= 9.1D-01, 2.2D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.354141 10 C s 134 -5.821711 5 C s
250 -4.925215 9 C s 275 -3.254483 10 C s
281 3.247536 10 C py 221 3.039186 8 C s
136 2.596671 5 C py 252 -2.507432 9 C py
340 -2.233748 15 H s 246 2.104599 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647567D+00
MO Center= 1.1D+00, 4.6D-01, -8.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.043951 3 C s 221 6.014570 8 C s
192 -4.824705 7 C s 168 -4.067824 6 C px
254 -3.922763 9 C s 340 -3.512571 15 H s
135 3.444708 5 C px 252 -3.406214 9 C py
136 3.341808 5 C py 139 3.030312 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659077D+00
MO Center= 1.8D-01, 6.2D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.536400 2 C s 250 -1.387106 9 C s
79 -1.336392 3 C pz 94 1.314173 3 C dyz
167 -1.267771 6 C s 49 1.248705 2 C py
81 1.163825 3 C px 310 -1.161124 12 H s
64 1.128194 2 C dyy 284 1.124971 10 C px
Vector 272 Occ=0.000000D+00 E= 3.663893D+00
MO Center= 4.5D-01, -2.3D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.635804 10 C s 134 -4.307769 5 C s
250 -3.897865 9 C s 221 3.512597 8 C s
105 3.409670 4 O s 136 3.052212 5 C py
192 -2.966161 7 C s 254 -2.951935 9 C s
78 -2.618698 3 C py 139 2.455420 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671272D+00
MO Center= -3.0D-01, -2.6D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.692215 9 C s 47 -5.885864 2 C s
279 -5.333568 10 C s 221 -4.201323 8 C s
51 4.149254 2 C s 192 4.135519 7 C s
80 -3.599517 3 C s 134 3.606644 5 C s
254 3.116194 9 C s 196 -2.856555 7 C s
Vector 274 Occ=0.000000D+00 E= 3.677958D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.288256 9 C s 134 -5.157453 5 C s
80 4.946680 3 C s 139 4.120479 5 C px
138 3.288212 5 C s 225 3.236663 8 C s
163 2.692756 6 C s 283 -2.561684 10 C s
192 -2.472891 7 C s 164 -2.082201 6 C px
Vector 275 Occ=0.000000D+00 E= 3.694666D+00
MO Center= 5.1D-01, 3.0D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.242510 3 C s 250 5.061225 9 C s
279 -4.157164 10 C s 135 4.058725 5 C px
221 -3.360629 8 C s 163 -3.042125 6 C s
51 -2.747391 2 C s 280 -2.747924 10 C px
251 -2.113878 9 C px 77 1.819508 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731180D+00
MO Center= 1.5D+00, 5.7D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.809014 10 C s 47 -3.560471 2 C s
80 -3.039767 3 C s 136 2.773913 5 C py
138 -2.457840 5 C s 78 -2.436790 3 C py
134 -2.302463 5 C s 192 -2.244595 7 C s
135 -1.826888 5 C px 196 1.769745 7 C s
Vector 277 Occ=0.000000D+00 E= 3.735391D+00
MO Center= 1.1D+00, 7.4D-02, -6.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.806482 10 C s 136 5.237459 5 C py
134 -3.871854 5 C s 78 -3.451349 3 C py
105 2.960438 4 O s 47 -2.774798 2 C s
149 -2.353823 5 C dxy 163 -2.286992 6 C s
294 -1.704354 10 C dxy 164 1.640288 6 C px
Vector 278 Occ=0.000000D+00 E= 3.750939D+00
MO Center= 1.1D+00, 2.2D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.907819 10 C s 136 1.734378 5 C py
254 1.683862 9 C s 80 -1.608920 3 C s
310 -1.478588 12 H s 139 -1.412862 5 C px
134 1.316118 5 C s 44 -1.179765 2 C px
192 -1.158326 7 C s 47 -1.131294 2 C s
Vector 279 Occ=0.000000D+00 E= 3.769186D+00
MO Center= 3.7D-01, 1.2D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.970915 10 C s 250 -4.531591 9 C s
51 4.070914 2 C s 192 -3.954242 7 C s
136 3.501250 5 C py 138 -3.389596 5 C s
135 -3.113836 5 C px 196 3.001276 7 C s
80 -2.775167 3 C s 281 2.720754 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774040D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.964546 6 C s 192 -3.368362 7 C s
221 2.054786 8 C s 136 -2.012961 5 C py
134 -1.805773 5 C s 250 -1.505743 9 C s
51 1.325236 2 C s 94 -1.267291 3 C dyz
76 1.169548 3 C s 152 1.103476 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806375D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.443469 7 C s 254 -3.680201 9 C s
196 2.973609 7 C s 221 -2.376348 8 C s
77 -2.334772 3 C px 163 -2.224366 6 C s
340 -2.068560 15 H s 267 2.054139 9 C dyy
135 -1.904622 5 C px 227 -1.901869 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818263D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.357766 7 C s 221 -4.135946 8 C s
279 -3.384378 10 C s 227 -2.983179 8 C py
250 2.971663 9 C s 255 -2.581793 9 C px
136 -2.489476 5 C py 196 2.501412 7 C s
76 -2.458063 3 C s 222 2.368578 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825752D+00
MO Center= 1.3D+00, 6.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.425851 6 C s 192 -7.161516 7 C s
250 -5.829152 9 C s 134 -5.609193 5 C s
221 4.763749 8 C s 136 -4.201103 5 C py
279 3.578562 10 C s 135 -3.383785 5 C px
165 -3.397958 6 C py 280 2.766185 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848189D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.949876 5 C s 192 6.672726 7 C s
221 -5.422643 8 C s 163 -5.161189 6 C s
227 3.662665 8 C py 279 -3.599314 10 C s
194 -3.080885 7 C py 223 -2.992073 8 C py
281 -2.990768 10 C py 168 -2.687615 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868841D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.134959 7 C s 163 -9.252959 6 C s
279 -9.217367 10 C s 221 -8.323326 8 C s
134 7.951500 5 C s 250 7.070480 9 C s
135 5.983259 5 C px 281 -4.272522 10 C py
194 -3.584762 7 C py 222 3.245575 8 C px
Vector 286 Occ=0.000000D+00 E= 3.874605D+00
MO Center= 3.0D-01, 4.7D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.912091 7 C s 279 -8.475756 10 C s
51 7.374302 2 C s 250 6.887906 9 C s
221 -5.628254 8 C s 225 -5.546444 8 C s
163 -5.287793 6 C s 134 4.514947 5 C s
135 4.081858 5 C px 164 -3.436291 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915681D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.400706 3 C s 221 -4.413409 8 C s
135 4.057131 5 C px 254 -3.768094 9 C s
192 3.620340 7 C s 250 3.436480 9 C s
163 -2.956880 6 C s 275 2.903760 10 C s
279 -2.884317 10 C s 77 2.787063 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928167D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.694808 8 C s 163 -3.559930 6 C s
135 3.467434 5 C px 192 3.051460 7 C s
196 3.029799 7 C s 51 2.979899 2 C s
254 -2.845142 9 C s 76 2.807793 3 C s
279 -2.779613 10 C s 250 2.644110 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950852D+00
MO Center= 9.6D-01, 5.4D-01, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.192898 7 C s 163 -4.131694 6 C s
254 -3.102098 9 C s 192 3.073618 7 C s
76 2.748340 3 C s 47 -2.389719 2 C s
236 -2.134298 8 C dxy 225 -2.112562 8 C s
105 2.039824 4 O s 340 2.036932 15 H s
Vector 290 Occ=0.000000D+00 E= 4.001079D+00
MO Center= 6.5D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.657946 10 C dyy 350 -4.214702 16 H s
135 -3.722574 5 C px 149 3.231734 5 C dxy
51 -3.096669 2 C s 225 -3.093059 8 C s
340 2.854578 15 H s 265 2.737024 9 C dxy
91 2.697861 3 C dxy 267 -2.478864 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019784D+00
MO Center= 9.2D-02, 3.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.018897 8 C s 168 -3.932203 6 C px
265 3.947357 9 C dxy 196 3.918603 7 C s
279 -3.769469 10 C s 294 3.676406 10 C dxy
135 3.593598 5 C px 350 -3.479225 16 H s
340 3.262646 15 H s 134 2.946228 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056194D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.409024 3 C px 105 2.229164 4 O s
254 -2.186860 9 C s 167 -2.025257 6 C s
135 2.012475 5 C px 139 1.968038 5 C px
80 1.915741 3 C s 255 1.538519 9 C px
284 1.519078 10 C px 81 1.432007 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102615D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.874015 3 C s 192 2.896925 7 C s
294 -2.803538 10 C dxy 265 -2.153344 9 C dxy
51 -1.856944 2 C s 254 -1.848591 9 C s
284 1.850591 10 C px 138 1.837740 5 C s
151 -1.802726 5 C dyy 163 -1.774130 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117082D+00
MO Center= 1.1D+00, 2.5D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.361014 9 C dxy 196 3.154280 7 C s
168 -2.566679 6 C px 294 2.532684 10 C dxy
254 -2.510043 9 C s 167 -2.307507 6 C s
284 2.150433 10 C px 178 -2.059727 6 C dxy
340 1.899842 15 H s 140 -1.873172 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124663D+00
MO Center= 1.3D+00, 3.3D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.473243 8 C py 168 -3.962881 6 C px
283 3.962978 10 C s 136 3.693834 5 C py
294 -3.543153 10 C dxy 149 3.330124 5 C dxy
197 -3.317830 7 C px 255 3.303189 9 C px
51 -3.136678 2 C s 284 3.100941 10 C px
Vector 296 Occ=0.000000D+00 E= 4.149960D+00
MO Center= 6.9D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.421071 9 C s 80 3.341294 3 C s
134 -2.988256 5 C s 76 2.832404 3 C s
51 -2.765930 2 C s 138 1.604229 5 C s
77 1.548063 3 C px 265 1.469420 9 C dxy
140 -1.438319 5 C py 284 1.356247 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158848D+00
MO Center= 2.0D+00, -4.1D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.791516 3 C s 76 1.774833 3 C s
254 -1.545500 9 C s 250 1.284860 9 C s
192 1.268744 7 C s 134 -1.203410 5 C s
51 -1.195511 2 C s 284 1.057304 10 C px
225 -0.998533 8 C s 163 -0.801944 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170652D+00
MO Center= 1.0D+00, 1.8D+00, 3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.846464 3 C s 254 -1.775553 9 C s
192 1.334680 7 C s 168 -1.296052 6 C px
221 -1.293309 8 C s 51 -1.277815 2 C s
76 1.268796 3 C s 139 1.199289 5 C px
135 1.048454 5 C px 225 1.047525 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190839D+00
MO Center= -5.3D-01, -1.2D-01, 7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.749580 5 C s 279 -5.786258 10 C s
51 4.518394 2 C s 76 -3.917282 3 C s
163 -2.628012 6 C s 281 -2.325807 10 C py
275 2.266811 10 C s 192 2.153545 7 C s
130 -2.072510 5 C s 221 -1.754542 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222815D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.466986 5 C s 279 -3.413817 10 C s
76 -2.610568 3 C s 192 2.341685 7 C s
275 1.898410 10 C s 130 -1.762981 5 C s
221 -1.738934 8 C s 250 1.615450 9 C s
91 1.600405 3 C dxy 136 -1.463031 5 C py
Vector 301 Occ=0.000000D+00 E= 4.234999D+00
MO Center= 1.4D+00, 5.1D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.942411 2 C s 196 -3.758255 7 C s
221 -3.646587 8 C s 330 -3.581795 14 H s
235 3.472805 8 C dxx 217 3.124404 8 C s
279 2.530005 10 C s 149 -2.492352 5 C dxy
225 2.128690 8 C s 168 1.999640 6 C px
Vector 302 Occ=0.000000D+00 E= 4.245608D+00
MO Center= 7.3D-01, -1.1D-01, 9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.132555 8 C s 192 4.763858 7 C s
250 4.442276 9 C s 225 3.758768 8 C s
340 3.710225 15 H s 246 -3.538423 9 C s
267 -3.180302 9 C dyy 51 -3.012492 2 C s
279 -2.703678 10 C s 217 2.455814 8 C s
Vector 303 Occ=0.000000D+00 E= 4.248938D+00
MO Center= 1.0D+00, 5.0D-01, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.413170 6 C s 149 3.291834 5 C dxy
254 -2.956323 9 C s 178 2.628438 6 C dxy
80 2.502170 3 C s 136 -2.514110 5 C py
320 2.501920 13 H s 265 -2.483427 9 C dxy
279 -2.278943 10 C s 134 -2.248163 5 C s
Vector 304 Occ=0.000000D+00 E= 4.272166D+00
MO Center= 7.0D-01, 7.5D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.454409 13 H s 163 3.066847 6 C s
180 -2.704587 6 C dyy 159 -2.649242 6 C s
51 2.538982 2 C s 148 2.519155 5 C dxx
76 -2.485698 3 C s 178 2.429269 6 C dxy
47 2.393107 2 C s 265 2.184014 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.290826D+00
MO Center= 9.0D-01, 1.7D-01, 5.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.417616 10 C s 134 7.940305 5 C s
250 6.051234 9 C s 163 -3.693820 6 C s
51 -3.605881 2 C s 130 -3.340310 5 C s
139 -2.941424 5 C px 296 2.793977 10 C dyy
148 -2.763918 5 C dxx 221 -2.605153 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333331D+00
MO Center= -7.7D-02, -5.0D-01, 6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.284280 10 C s 250 -3.836964 9 C s
47 2.639563 2 C s 221 2.587960 8 C s
51 2.546142 2 C s 254 2.494837 9 C s
225 -2.188678 8 C s 275 -2.185541 10 C s
296 -2.150987 10 C dyy 350 2.043092 16 H s
Vector 307 Occ=0.000000D+00 E= 4.350492D+00
MO Center= 1.5D+00, 4.2D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.196931 9 C s 279 -6.036599 10 C s
192 3.618755 7 C s 196 -3.409747 7 C s
148 3.220398 5 C dxx 221 -2.965901 8 C s
164 -2.800526 6 C px 320 2.563666 13 H s
251 -2.513132 9 C px 168 2.484976 6 C px
Vector 308 Occ=0.000000D+00 E= 4.367993D+00
MO Center= 9.7D-01, 1.9D-01, 4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.467796 8 C s 250 5.940043 9 C s
279 -4.937088 10 C s 196 -4.838961 7 C s
350 -4.672821 16 H s 192 4.626827 7 C s
275 4.174311 10 C s 296 3.844640 10 C dyy
159 3.695857 6 C s 246 -3.667902 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423297D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.451420 8 C s 250 -4.765261 9 C s
223 -4.516853 8 C py 252 -4.207202 9 C py
283 3.067830 10 C s 225 -3.008949 8 C s
227 2.974767 8 C py 265 2.971633 9 C dxy
281 2.945029 10 C py 255 2.883536 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487301D+00
MO Center= 1.5D+00, -2.9D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.712321 9 C s 196 3.599601 7 C s
246 -3.379724 9 C s 238 2.838591 8 C dyy
275 2.838313 10 C s 264 -2.719732 9 C dxx
254 -2.652578 9 C s 134 -2.618772 5 C s
280 -2.445396 10 C px 217 2.329056 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520448D+00
MO Center= 1.4D+00, 5.0D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.168789 5 C py 280 -6.049874 10 C px
223 -4.983032 8 C py 227 4.988630 8 C py
163 -4.622974 6 C s 164 4.364327 6 C px
168 -4.350336 6 C px 251 -4.337644 9 C px
165 4.235514 6 C py 197 -3.893493 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547600D+00
MO Center= 1.4D+00, 2.9D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.472096 10 C dxy 350 -6.466679 16 H s
265 5.924650 9 C dxy 340 5.780116 15 H s
196 -4.992445 7 C s 279 4.900436 10 C s
254 4.479304 9 C s 296 4.410574 10 C dyy
192 4.265740 7 C s 250 -3.607565 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627663D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.062804 5 C s 151 -5.559671 5 C dyy
340 5.229068 15 H s 246 -4.510100 9 C s
163 -4.266132 6 C s 267 -4.186493 9 C dyy
130 -4.136482 5 C s 275 4.064005 10 C s
178 3.978957 6 C dxy 293 3.905358 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709181D+00
MO Center= -1.9D+00, -1.5D+00, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.665811 1 Cl s 51 -6.376251 2 C s
5 6.122726 1 Cl s 32 -4.377421 1 Cl dxx
35 -4.341352 1 Cl dyy 37 -4.326418 1 Cl dzz
4 -3.578043 1 Cl s 26 -3.040683 1 Cl dxx
29 -3.047452 1 Cl dyy 31 -3.045022 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716972D+00
MO Center= 3.7D-01, 3.5D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.566881 3 C s 51 4.993780 2 C s
80 -4.677959 3 C s 178 4.007555 6 C dxy
330 -3.908403 14 H s 320 3.886674 13 H s
163 -3.756147 6 C s 254 3.749086 9 C s
148 3.726882 5 C dxx 225 -3.431545 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841857D+00
MO Center= 1.9D+00, -5.7D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.333227 5 C px 250 3.197056 9 C s
80 2.849712 3 C s 320 2.729731 13 H s
138 2.653809 5 C s 178 2.623637 6 C dxy
163 -2.267087 6 C s 254 -2.171322 9 C s
196 -1.936796 7 C s 225 1.795582 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864923D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.922908 2 C s 279 2.870210 10 C s
294 2.480837 10 C dxy 350 -2.369221 16 H s
167 -2.314997 6 C s 192 -2.187441 7 C s
330 2.148410 14 H s 163 2.021505 6 C s
22 -1.931282 1 Cl s 81 1.784132 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989868D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.715395 2 C s 134 -3.182517 5 C s
139 2.598757 5 C px 178 -2.607167 6 C dxy
151 2.446924 5 C dyy 254 -2.155801 9 C s
167 -2.062868 6 C s 225 2.041484 8 C s
279 1.973378 10 C s 221 1.852868 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111646D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.916454 5 C s 80 3.817901 3 C s
139 3.591140 5 C px 225 3.384770 8 C s
196 -3.294061 7 C s 254 -2.389691 9 C s
51 -2.148226 2 C s 131 -1.912335 5 C px
285 -1.574070 10 C py 169 1.435485 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210747D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.364009 5 C px 83 -1.343943 3 C pz
51 1.258698 2 C s 80 1.173577 3 C s
91 1.173456 3 C dxy 53 1.104423 2 C py
81 1.069753 3 C px 104 1.042804 4 O pz
57 0.922647 2 C dxz 255 0.913593 9 C px
Vector 321 Occ=0.000000D+00 E= 5.226891D+00
MO Center= 7.0D-01, 1.5D+00, -7.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.664652 8 C s 168 2.534792 6 C px
254 2.255279 9 C s 140 1.902222 5 C py
226 1.808208 8 C px 167 1.731830 6 C s
189 -1.366291 7 C px 80 -1.318635 3 C s
322 1.296172 13 H s 196 -1.198064 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242867D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.890961 5 C dxy 267 1.803214 9 C dyy
350 1.577155 16 H s 161 1.448020 6 C py
217 -1.440006 8 C s 132 1.400284 5 C py
218 1.371488 8 C px 246 1.357402 9 C s
277 1.347965 10 C py 294 -1.311914 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262954D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.052271 2 C s 225 1.803444 8 C s
283 -1.594579 10 C s 149 -1.353431 5 C dxy
80 -1.304177 3 C s 280 1.297451 10 C px
250 -1.234322 9 C s 91 -1.225359 3 C dxy
136 -1.181265 5 C py 284 -1.125923 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321741D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.272296 9 C dxy 294 3.228672 10 C dxy
296 2.839748 10 C dyy 340 2.656222 15 H s
350 -2.655975 16 H s 267 -2.526287 9 C dyy
246 -2.398373 9 C s 275 2.354359 10 C s
76 -2.100373 3 C s 196 -2.032626 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375060D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.806301 5 C dxy 276 -2.425768 10 C px
227 2.366264 8 C py 51 -2.337796 2 C s
219 -2.182515 8 C py 247 -2.184415 9 C px
132 2.113698 5 C py 283 2.084346 10 C s
236 1.966655 8 C dxy 255 1.837381 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552787D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.642707 5 C dxy 47 -3.201805 2 C s
135 -3.076081 5 C px 77 -2.940490 3 C px
167 -2.558093 6 C s 51 2.128417 2 C s
196 2.103196 7 C s 138 -2.007479 5 C s
296 1.968324 10 C dyy 91 1.910903 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381769D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.537092 3 C dxy 73 2.078887 3 C px
74 -1.969982 3 C py 103 -1.876336 4 O py
151 1.882076 5 C dyy 163 1.820516 6 C s
294 1.702521 10 C dxy 72 -1.516846 3 C s
93 -1.499447 3 C dyy 102 1.469379 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958380D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.535760 2 C s 196 1.384382 7 C s
225 -1.307698 8 C s 284 1.294592 10 C px
115 1.265797 4 O dxz 167 -1.071379 6 C s
117 0.863846 4 O dyz 138 -0.807107 5 C s
283 0.777461 10 C s 255 0.737550 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023493D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.829460 2 C s 91 -1.300351 3 C dxy
139 1.301219 5 C px 196 -1.235561 7 C s
138 1.122045 5 C s 47 -1.079533 2 C s
283 -1.058468 10 C s 80 1.033203 3 C s
254 -1.025402 9 C s 225 1.010698 8 C s
Vector 330 Occ=0.000000D+00 E= 7.193917D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.418726 4 O dyz 115 -1.162383 4 O dxz
123 -1.047596 4 O dyz 134 -0.862646 5 C s
121 0.854431 4 O dxz 136 0.810113 5 C py
94 -0.661674 3 C dyz 279 0.575924 10 C s
92 0.550642 3 C dxz 135 0.549206 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409274D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.590959 5 C dxy 80 1.361216 3 C s
91 1.324952 3 C dxy 279 -1.267753 10 C s
93 1.237388 3 C dyy 138 1.219191 5 C s
105 -1.147799 4 O s 47 1.125064 2 C s
106 -1.118475 4 O px 78 1.094652 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463825D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.319815 4 O s 134 -3.048632 5 C s
47 -2.916081 2 C s 78 -2.884611 3 C py
279 2.846246 10 C s 90 -2.505256 3 C dxx
51 -2.463119 2 C s 107 -2.412804 4 O py
93 -2.159185 3 C dyy 76 1.906624 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747664D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.569224 9 C s 275 3.253443 10 C s
217 2.999126 8 C s 130 2.772933 5 C s
159 2.503808 6 C s 188 2.457662 7 C s
279 2.347886 10 C s 250 2.283498 9 C s
80 -2.203497 3 C s 134 2.204264 5 C s
Vector 334 Occ=0.000000D+00 E= 8.870083D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.440212 7 C s 275 -3.534206 10 C s
159 3.271108 6 C s 163 2.957031 6 C s
250 -2.733671 9 C s 246 -2.489234 9 C s
192 2.227763 7 C s 279 -1.952454 10 C s
200 -1.797202 7 C dxx 205 -1.801673 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873417D+00
MO Center= 7.7D-01, 3.5D-01, 3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.148093 5 C s 47 3.954377 2 C s
134 -3.224714 5 C s 217 3.002859 8 C s
221 2.749238 8 C s 76 -2.701081 3 C s
43 2.349265 2 C s 246 2.233051 9 C s
72 -2.034890 3 C s 159 -2.024727 6 C s
Vector 336 Occ=0.000000D+00 E= 8.901007D+00
MO Center= -9.7D-01, -5.1D-01, 8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.498345 2 C s 43 5.242292 2 C s
55 -2.908519 2 C dxx 58 -2.892679 2 C dyy
60 -2.903237 2 C dzz 61 -2.715415 2 C dxx
66 -2.725985 2 C dzz 64 -2.679295 2 C dyy
254 2.006876 9 C s 196 -1.914834 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986704D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.916332 3 C s 72 5.492112 3 C s
87 -2.801672 3 C dyy 89 -2.780688 3 C dzz
84 -2.763163 3 C dxx 93 -2.606456 3 C dyy
90 -2.366725 3 C dxx 95 -2.350051 3 C dzz
51 -2.193149 2 C s 275 -1.829880 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098619D+00
MO Center= 1.5D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.830931 7 C s 279 -6.515770 10 C s
192 -4.523160 7 C s 225 -4.411164 8 C s
134 4.167612 5 C s 188 -3.352485 7 C s
76 -3.286158 3 C s 250 3.248572 9 C s
254 -3.035424 9 C s 275 -2.989043 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117053D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.837061 8 C s 250 5.457483 9 C s
221 -5.085141 8 C s 163 4.895101 6 C s
254 -4.789620 9 C s 134 -4.457469 5 C s
283 -3.628674 10 C s 167 -3.323593 6 C s
139 3.012101 5 C px 159 2.938135 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221456D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.014873 7 C s 163 6.509798 6 C s
221 6.066550 8 C s 134 -5.773864 5 C s
250 -5.685427 9 C s 279 5.458421 10 C s
196 3.727660 7 C s 225 -3.706337 8 C s
188 -2.904069 7 C s 51 2.604557 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446231D+01
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.456651 1 Cl s 5 4.840444 1 Cl s
3 -3.142784 1 Cl s 26 -2.642222 1 Cl dxx
29 -2.642439 1 Cl dyy 31 -2.641567 1 Cl dzz
51 -2.574968 2 C s 32 -2.125554 1 Cl dxx
35 -2.123204 1 Cl dyy 37 -2.124121 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793860D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580606 4 O s 105 7.317439 4 O s
113 -3.320454 4 O dxx 116 -3.321504 4 O dyy
118 -3.316848 4 O dzz 124 -2.830441 4 O dzz
119 -2.791188 4 O dxx 122 -2.772056 4 O dyy
80 2.655119 3 C s 51 2.249273 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609845D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.703324 1 Cl py 8 2.681153 1 Cl py
12 -2.004379 1 Cl pz 9 -1.988076 1 Cl pz
14 -1.925006 1 Cl py 196 1.640959 7 C s
284 1.481828 10 C px 80 1.443533 3 C s
15 1.429402 1 Cl pz 254 -1.282627 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620806D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.810145 1 Cl px 7 2.789754 1 Cl px
13 -2.016096 1 Cl px 12 -1.934474 1 Cl pz
9 -1.920770 1 Cl pz 15 1.392171 1 Cl pz
284 -1.224190 10 C px 283 -1.165596 10 C s
255 -1.156054 9 C px 16 1.121541 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727869D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.983760 2 C s 8 -2.136200 1 Cl py
9 -2.122979 1 Cl pz 11 -2.130498 1 Cl py
12 -2.117031 1 Cl pz 7 -1.925064 1 Cl px
10 -1.920265 1 Cl px 14 1.666635 1 Cl py
15 1.659684 1 Cl pz 13 1.497364 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458642D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.390373 7 C s 254 3.126513 9 C s
279 3.034352 10 C s 196 -2.931765 7 C s
47 2.869856 2 C s 192 2.869208 7 C s
80 -2.816426 3 C s 246 2.798229 9 C s
184 -2.310254 7 C s 159 2.255666 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526180D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.856403 2 C s 43 4.691193 2 C s
39 -4.188675 2 C s 61 -3.017309 2 C dxx
64 -2.993880 2 C dyy 66 -2.987982 2 C dzz
225 2.739039 8 C s 196 -2.701941 7 C s
60 -2.580934 2 C dzz 55 -2.559258 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569472D+01
MO Center= 1.5D+00, 7.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.084461 3 C s 221 -5.064326 8 C s
225 3.862249 8 C s 217 -3.396517 8 C s
163 3.306571 6 C s 47 -2.778008 2 C s
159 2.584599 6 C s 213 2.591025 8 C s
192 2.548440 7 C s 246 -2.300792 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584157D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.448104 9 C s 196 6.178199 7 C s
254 -4.742116 9 C s 192 -4.709379 7 C s
188 -3.970188 7 C s 140 -3.685747 5 C py
168 -3.268235 6 C px 279 -3.245213 10 C s
76 2.785439 3 C s 184 2.777115 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593239D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.596493 7 C s 225 -6.113275 8 C s
279 -5.872109 10 C s 221 4.313462 8 C s
76 -4.118622 3 C s 163 3.556918 6 C s
275 -3.469006 10 C s 138 -3.407911 5 C s
159 3.216794 6 C s 283 3.089591 10 C s
Vector 351 Occ=0.000000D+00 E= 3.613481D+01
MO Center= 6.8D-01, 7.3D-01, -3.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.096134 8 C s 221 -4.934956 8 C s
163 4.469238 6 C s 76 -4.289058 3 C s
250 4.188347 9 C s 254 -3.971848 9 C s
283 -3.906829 10 C s 72 -3.648494 3 C s
134 -3.417183 5 C s 80 3.221098 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625360D+01
MO Center= 6.6D-01, 2.3D-01, -7.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.649136 5 C s 225 -4.323772 8 C s
76 -4.252458 3 C s 130 4.006996 5 C s
275 3.519506 10 C s 126 -3.144521 5 C s
151 -2.788217 5 C dyy 250 -2.206598 9 C s
271 -2.160534 10 C s 93 2.017458 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651829D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.239735 6 C s 134 -5.516414 5 C s
192 -5.542833 7 C s 279 5.188791 10 C s
221 5.105330 8 C s 250 -5.062689 9 C s
76 4.052195 3 C s 196 3.470236 7 C s
225 -3.373972 8 C s 275 3.176032 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750742D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.397027 4 O s 101 5.180157 4 O s
97 -4.359075 4 O s 80 3.028924 3 C s
96 2.717208 4 O s 124 -2.585519 4 O dzz
119 -2.563254 4 O dxx 122 -2.553820 4 O dyy
51 2.506058 2 C s 113 -2.369269 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212353D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766740 1 Cl s
1 -1.555302 1 Cl s 6 1.226826 1 Cl s
5 1.081500 1 Cl s 4 0.775828 1 Cl s
26 -0.624814 1 Cl dxx 29 -0.624839 1 Cl dyy
31 -0.624636 1 Cl dzz 51 -0.601453 2 C s
center of mass
--------------
x = -0.11318971 y = 0.00559782 z = -0.02896013
moments of inertia (a.u.)
------------------
1109.762408180202 -699.342902037278 319.560455795518
-699.342902037278 2335.676589596093 4.251368807119
319.560455795518 4.251368807119 3170.756542907528
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832908 -0.072455 -0.072455 -1.687998
1 0 1 0 -2.866086 -1.689842 -1.689842 0.513598
1 0 0 1 0.988589 0.698201 0.698201 -0.407813
2 2 0 0 -77.037309 -612.973311 -612.973311 1148.909313
2 1 1 0 -12.654511 -177.917887 -177.917887 343.181263
2 1 0 1 2.035874 91.577222 91.577222 -181.118570
2 0 2 0 -69.945595 -288.089231 -288.089231 506.232867
2 0 1 1 1.663095 4.027248 4.027248 -6.391400
2 0 0 2 -52.533908 -66.895213 -66.895213 81.256519
Line search:
step= 1.00 grad=-2.8D-06 hess= 1.1D-06 energy= -844.005651 mode=accept
new step= 1.00 predicted energy= -844.005651
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 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39601840 -1.79526560 -0.18566635
2 C 6.0000 -1.58234669 -0.73459744 1.07139388
3 C 6.0000 -0.99114997 0.53839759 0.44117176
4 O 8.0000 -1.73386915 1.51271015 0.38429141
5 C 6.0000 0.41760281 0.53774729 0.04418079
6 C 6.0000 1.10980387 1.76771338 -0.08421501
7 C 6.0000 2.45146761 1.89138020 -0.48316593
8 C 6.0000 3.08344882 0.65068597 -0.69609499
9 C 6.0000 2.47501995 -0.59621285 -0.47761065
10 C 6.0000 1.13684921 -0.66187863 -0.12881160
11 H 1.0000 -0.84891218 -1.36616033 1.55739683
12 H 1.0000 -2.37103709 -0.44594667 1.75654139
13 H 1.0000 0.53741750 2.65243246 0.18186211
14 H 1.0000 4.10650227 0.63062096 -1.07574088
15 H 1.0000 3.03306849 -1.51696739 -0.63082500
16 H 1.0000 0.64880309 -1.62377377 -0.04413244
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7462539262
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.6879982565 0.5135978862 -0.4078127386
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12821E-06
Largest S eigenvalue : 4.70540E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 4006.6
Time prior to 1st pass: 4006.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056510263 -1.37D+03 2.65D-06 1.98D-08 4033.4
d= 0,ls=0.0,diis 2 -844.0056510248 1.53D-09 1.15D-06 4.62D-08 4060.1
Total DFT energy = -844.005651024781
One electron energy = -2220.108394146516
Coulomb energy = 928.031113835394
Exchange-Corr. energy = -82.674624639817
Nuclear repulsion energy = 530.746253926158
Numeric. integr. density = 79.999959431288
Total iterative time = 53.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014413D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898642D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041046 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013681D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452960 3 C s
76 0.065771 3 C s 72 0.031301 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012570D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453219 2 C s
47 0.072334 2 C s 43 0.027463 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003779D+01
MO Center= 6.7D-01, 1.2D-01, -1.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.457346 5 C s 126 0.366242 5 C s
270 0.331762 10 C s 271 0.265751 10 C s
134 0.043850 5 C s 130 0.029153 5 C s
275 0.025362 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003724D+01
MO Center= 8.9D-01, -2.5D-01, -7.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.456985 10 C s 271 0.366079 10 C s
125 -0.332048 5 C s 126 -0.265956 5 C s
279 0.041752 10 C s 196 -0.038992 7 C s
134 -0.033932 5 C s 225 0.032474 8 C s
275 0.029097 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002984D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564570 9 C s 242 0.452394 9 C s
250 0.059325 9 C s 225 0.036144 8 C s
246 0.033878 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001716D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452826 8 C s
221 0.066035 8 C s 225 -0.056126 8 C s
217 0.031718 8 C s 196 0.025403 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001364D+01
MO Center= 1.1D+00, 1.8D+00, -8.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565154 6 C s 155 0.452840 6 C s
163 0.056765 6 C s 159 0.034481 6 C s
167 -0.027058 6 C s 254 -0.026015 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963196D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453256 7 C s
196 -0.059024 7 C s 192 0.045221 7 C s
188 0.037661 7 C s 254 0.033494 9 C s
225 0.028224 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355131D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119472D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.832215 1 Cl pz 8 0.721691 1 Cl py
7 0.555032 1 Cl px 12 0.225038 1 Cl pz
11 0.195154 1 Cl py 10 0.150089 1 Cl px
15 0.035760 1 Cl pz 14 0.030997 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109966D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.904672 1 Cl pz 8 -0.742588 1 Cl py
7 -0.390928 1 Cl px 12 0.244550 1 Cl pz
11 -0.200738 1 Cl py 10 -0.105678 1 Cl px
15 0.038208 1 Cl pz 14 -0.031348 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109824D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.030331 1 Cl px 8 -0.670830 1 Cl py
10 0.278519 1 Cl px 11 -0.181338 1 Cl py
9 -0.105419 1 Cl pz 13 0.043490 1 Cl px
12 -0.028497 1 Cl pz 14 -0.028320 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.124921D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473353 4 O s 105 0.326470 4 O s
72 0.218015 3 C s 97 -0.162392 4 O s
96 -0.105403 4 O s 76 0.099305 3 C s
68 -0.097041 3 C s 103 -0.089619 4 O py
74 0.074516 3 C py 43 0.068311 2 C s
Vector 16 Occ=2.000000D+00 E=-7.463317D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.585048 1 Cl s 4 -0.327489 1 Cl s
43 0.250651 2 C s 6 0.222258 1 Cl s
3 -0.181715 1 Cl s 2 0.088978 1 Cl s
39 -0.088003 2 C s 101 -0.084692 4 O s
22 0.078038 1 Cl s 105 -0.070723 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000409D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255600 10 C s 130 0.250826 5 C s
246 0.210632 9 C s 159 0.175485 6 C s
217 0.167030 8 C s 5 -0.112971 1 Cl s
188 0.112914 7 C s 134 0.098286 5 C s
126 -0.094495 5 C s 271 -0.094196 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190351D-01
MO Center= 2.8D-01, -9.3D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257431 1 Cl s 246 0.206186 9 C s
43 -0.200926 2 C s 72 -0.201062 3 C s
217 0.199035 8 C s 130 -0.186048 5 C s
4 -0.144140 1 Cl s 101 0.137896 4 O s
6 0.122026 1 Cl s 105 0.118868 4 O s
Vector 19 Occ=2.000000D+00 E=-5.866070D-01
MO Center= 3.9D-01, 1.6D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256699 6 C s 43 -0.234300 2 C s
5 0.223444 1 Cl s 246 -0.205150 9 C s
130 0.168632 5 C s 4 -0.124315 1 Cl s
275 -0.111646 10 C s 6 0.107507 1 Cl s
188 0.105032 7 C s 163 0.104168 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714138D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248173 10 C s 188 -0.227197 7 C s
43 -0.216098 2 C s 217 -0.210739 8 C s
5 0.173724 1 Cl s 159 -0.147388 6 C s
279 0.108247 10 C s 130 0.098655 5 C s
4 -0.096609 1 Cl s 271 -0.092029 10 C s
Vector 21 Occ=2.000000D+00 E=-4.819066D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243474 3 C s 217 0.211355 8 C s
159 -0.175614 6 C s 275 -0.149014 10 C s
43 -0.130918 2 C s 131 -0.125867 5 C px
101 -0.114943 4 O s 105 -0.108127 4 O s
73 0.096723 3 C px 130 0.095717 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401249D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234759 9 C s 188 -0.194288 7 C s
159 0.165638 6 C s 275 -0.162865 10 C s
132 0.138169 5 C py 219 -0.119786 8 C py
340 0.116535 15 H s 250 0.107497 9 C s
217 -0.102300 8 C s 128 0.097189 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014748D-01
MO Center= -1.8D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218985 3 C s 130 -0.173088 5 C s
51 -0.168760 2 C s 188 0.149621 7 C s
105 -0.144511 4 O s 101 -0.140149 4 O s
45 0.136105 2 C py 76 0.120068 3 C s
217 -0.112414 8 C s 103 -0.102895 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798971D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139705 10 C py 196 -0.135972 7 C s
45 0.134770 2 C py 300 -0.127704 11 H s
350 -0.126755 16 H s 51 -0.126059 2 C s
167 0.123951 6 C s 44 -0.120672 2 C px
254 0.106958 9 C s 131 0.104505 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390175D-01
MO Center= 8.9D-02, -3.2D-01, 3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180122 2 C px 310 -0.144327 12 H s
40 0.126827 2 C px 48 0.120649 2 C px
350 -0.114910 16 H s 330 -0.113847 14 H s
309 -0.113096 12 H s 16 0.110411 1 Cl px
218 -0.106470 8 C px 277 0.100682 10 C py
Vector 26 Occ=2.000000D+00 E=-3.303240D-01
MO Center= -7.5D-01, -5.4D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.184041 1 Cl py 46 -0.174963 2 C pz
51 -0.153756 2 C s 102 -0.146257 4 O px
196 -0.136910 7 C s 50 -0.130908 2 C pz
74 -0.131385 3 C py 8 -0.119615 1 Cl py
6 -0.118821 1 Cl s 16 0.116321 1 Cl px
Vector 27 Occ=2.000000D+00 E=-3.233628D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212517 1 Cl pz 17 0.164238 1 Cl py
75 -0.140666 3 C pz 6 -0.139371 1 Cl s
9 -0.137372 1 Cl pz 45 -0.127170 2 C py
102 0.119603 4 O px 44 -0.113203 2 C px
16 0.109031 1 Cl px 8 -0.106966 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008534D-01
MO Center= -6.6D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192155 4 O py 105 0.180847 4 O s
73 0.168380 3 C px 188 0.142340 7 C s
99 0.136311 4 O py 107 0.130748 4 O py
101 0.122548 4 O s 69 0.116963 3 C px
131 -0.111730 5 C px 102 -0.099510 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783171D-01
MO Center= 9.3D-01, 3.0D-01, -8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175973 9 C px 276 -0.169760 10 C px
103 -0.142486 4 O py 225 -0.138825 8 C s
243 0.125129 9 C px 160 0.122634 6 C px
272 -0.119627 10 C px 132 -0.115653 5 C py
340 0.108480 15 H s 189 -0.102978 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729630D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201511 9 C py 161 0.190491 6 C py
219 -0.148790 8 C py 244 0.140199 9 C py
157 0.132560 6 C py 340 -0.123290 15 H s
252 0.118308 9 C py 132 -0.114187 5 C py
320 0.106442 13 H s 215 -0.105650 8 C py
Vector 31 Occ=2.000000D+00 E=-2.539668D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.260351 2 C s 104 -0.232398 4 O pz
18 -0.200707 1 Cl pz 108 -0.197716 4 O pz
75 -0.165876 3 C pz 100 -0.158739 4 O pz
9 0.127794 1 Cl pz 21 -0.116381 1 Cl pz
79 -0.112839 3 C pz 71 -0.111901 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342938D-01
MO Center= 1.5D+00, 7.5D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.181069 10 C py 132 -0.144454 5 C py
350 -0.145135 16 H s 218 0.143074 8 C px
161 0.137313 6 C py 273 0.127160 10 C py
330 0.125962 14 H s 349 -0.124591 16 H s
281 0.120530 10 C py 351 -0.106987 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094676D-01
MO Center= 3.8D-01, -1.4D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203500 1 Cl px 17 -0.163622 1 Cl py
278 -0.155957 10 C pz 19 0.139303 1 Cl px
249 -0.139018 9 C pz 7 -0.127389 1 Cl px
196 0.127267 7 C s 104 0.124656 4 O pz
225 -0.122848 8 C s 282 -0.118799 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065610D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.371292 3 C s 18 0.365503 1 Cl pz
17 -0.332184 1 Cl py 51 -0.295817 2 C s
254 -0.293195 9 C s 21 0.253257 1 Cl pz
82 -0.235571 3 C py 284 0.231253 10 C px
9 -0.227620 1 Cl pz 20 -0.225153 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984793D-01
MO Center= -1.4D+00, -1.1D+00, -4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.403365 1 Cl px 284 0.385618 10 C px
80 0.329364 3 C s 255 0.310891 9 C px
19 0.285995 1 Cl px 168 -0.268896 6 C px
254 -0.268765 9 C s 167 -0.265230 6 C s
225 -0.260116 8 C s 227 0.259585 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796608D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177398 6 C px 189 -0.163035 7 C px
218 0.157197 8 C px 320 -0.131048 13 H s
225 -0.127421 8 C s 156 0.123991 6 C px
185 -0.120262 7 C px 330 0.118579 14 H s
219 -0.114572 8 C py 214 0.109061 8 C px
Vector 37 Occ=2.000000D+00 E=-1.321198D-01
MO Center= -1.4D+00, 9.3D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269400 4 O px 106 0.260395 4 O px
103 0.205882 4 O py 107 0.196296 4 O py
98 0.187025 4 O px 196 0.156137 7 C s
104 -0.150795 4 O pz 51 0.144640 2 C s
99 0.144564 4 O py 108 -0.143571 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050742D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209970 5 C pz 249 -0.188282 9 C pz
137 0.179200 5 C pz 220 -0.174406 8 C pz
253 -0.171547 9 C pz 162 0.144893 6 C pz
224 -0.141038 8 C pz 104 -0.138679 4 O pz
129 0.137782 5 C pz 108 -0.131091 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.826016D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.208517 3 C s 278 0.205825 10 C pz
191 -0.200618 7 C pz 282 0.191909 10 C pz
162 -0.174014 6 C pz 284 0.173118 10 C px
195 -0.157016 7 C pz 254 -0.157409 9 C s
166 -0.151977 6 C pz 255 0.144293 9 C px
Vector 40 Occ=2.000000D+00 E=-8.095597D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.624983 9 C s 192 0.275027 7 C s
80 -0.266227 3 C s 190 0.265891 7 C py
194 0.246102 7 C py 283 0.240688 10 C s
196 -0.232219 7 C s 225 -0.232831 8 C s
188 0.230653 7 C s 139 -0.213936 5 C px
Vector 41 Occ=0.000000D+00 E= 5.575792D-02
MO Center= -7.6D-01, 6.1D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158049 7 C s 22 -0.952690 1 Cl s
139 -0.776190 5 C px 53 -0.502211 2 C py
225 -0.501990 8 C s 138 -0.433328 5 C s
352 0.415503 16 H s 285 0.398624 10 C py
54 -0.354797 2 C pz 82 -0.345475 3 C py
Vector 42 Occ=0.000000D+00 E= 8.580108D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.394763 2 C s 225 3.834389 8 C s
196 -2.592952 7 C s 312 -2.461794 12 H s
139 2.355536 5 C px 284 -2.182089 10 C px
302 -2.124306 11 H s 342 -2.063511 15 H s
254 1.942102 9 C s 256 -1.745517 9 C py
Vector 43 Occ=0.000000D+00 E= 9.791414D-02
MO Center= 1.8D+00, -2.0D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.906255 5 C px 342 -4.741847 15 H s
225 4.604616 8 C s 80 3.672943 3 C s
255 3.528580 9 C px 138 2.941451 5 C s
167 -2.909161 6 C s 256 -2.731669 9 C py
254 -2.716858 9 C s 312 2.617948 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067412D-01
MO Center= -1.3D+00, -1.4D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.171687 7 C s 22 -3.399051 1 Cl s
51 3.358649 2 C s 352 3.023168 16 H s
284 2.886595 10 C px 254 -2.293342 9 C s
312 1.981611 12 H s 54 -1.811181 2 C pz
285 1.786859 10 C py 140 -1.681413 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158681D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.239550 7 C s 312 -3.958964 12 H s
332 -3.930898 14 H s 352 3.480103 16 H s
302 3.297213 11 H s 285 3.001917 10 C py
226 2.976107 8 C px 52 -2.254151 2 C px
254 -2.134513 9 C s 284 1.719007 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296974D-01
MO Center= 2.5D+00, -7.8D-01, -5.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.106631 8 C s 80 7.756510 3 C s
226 -7.630856 8 C px 332 7.368625 14 H s
138 7.034888 5 C s 51 -6.922921 2 C s
342 -5.883598 15 H s 196 -4.993980 7 C s
254 -4.813367 9 C s 302 4.429137 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325987D-01
MO Center= -1.8D-03, 2.5D+00, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.100244 9 C s 80 -12.455195 3 C s
139 -10.366139 5 C px 322 7.554743 13 H s
284 -7.248985 10 C px 196 -7.117706 7 C s
168 5.915968 6 C px 169 -5.683024 6 C py
81 -5.367038 3 C px 140 5.366318 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419508D-01
MO Center= 1.3D+00, 4.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.463986 9 C s 322 3.381461 13 H s
168 3.254302 6 C px 80 -3.214943 3 C s
352 -3.162317 16 H s 196 -3.050755 7 C s
225 -2.898543 8 C s 140 2.555337 5 C py
342 2.337737 15 H s 139 -2.188522 5 C px
Vector 49 Occ=0.000000D+00 E= 1.447692D-01
MO Center= 9.1D-01, -8.5D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.678430 16 H s 225 6.737595 8 C s
256 -5.300580 9 C py 302 -5.161751 11 H s
342 -4.953329 15 H s 285 4.907453 10 C py
283 -4.712431 10 C s 168 -3.365387 6 C px
332 3.150855 14 H s 226 -3.115803 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608097D-01
MO Center= -9.8D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.830693 8 C s 283 -6.586368 10 C s
256 -5.112268 9 C py 352 5.072203 16 H s
342 -4.073976 15 H s 254 -3.822529 9 C s
167 -2.728087 6 C s 22 2.653175 1 Cl s
285 2.640741 10 C py 51 -2.455024 2 C s
Vector 51 Occ=0.000000D+00 E= 1.642643D-01
MO Center= -9.7D-01, -3.5D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.908672 2 C s 80 -9.634160 3 C s
82 6.315042 3 C py 138 -5.985813 5 C s
196 5.705909 7 C s 256 -4.966696 9 C py
285 4.960297 10 C py 283 -4.610457 10 C s
53 4.076031 2 C py 322 -3.920333 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681675D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.242542 8 C s 283 -9.173158 10 C s
51 8.997149 2 C s 139 8.901133 5 C px
254 -7.478319 9 C s 196 -5.871629 7 C s
138 5.374206 5 C s 256 -5.271864 9 C py
54 -5.055041 2 C pz 22 -4.466357 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775344D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.047379 7 C s 284 7.164282 10 C px
51 -7.019819 2 C s 225 -6.956825 8 C s
168 -5.120552 6 C px 138 -4.849404 5 C s
82 -4.757649 3 C py 139 -4.770132 5 C px
283 4.374674 10 C s 197 -3.703350 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851168D-01
MO Center= 2.1D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.755450 7 C s 254 -15.455125 9 C s
225 -11.071288 8 C s 284 10.901563 10 C px
80 10.494523 3 C s 140 -10.440820 5 C py
168 -9.844460 6 C px 255 7.706370 9 C px
283 7.531369 10 C s 197 -5.841103 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896957D-01
MO Center= 7.8D-02, -1.7D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.782787 9 C s 80 -5.168177 3 C s
284 -3.657252 10 C px 139 -3.239310 5 C px
312 -3.206803 12 H s 196 -2.596071 7 C s
283 2.289722 10 C s 81 -1.992066 3 C px
22 1.968979 1 Cl s 54 1.840398 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966309D-01
MO Center= 3.9D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.403955 5 C px 80 18.002925 3 C s
254 -14.991482 9 C s 138 14.043713 5 C s
196 -14.076400 7 C s 225 12.878444 8 C s
51 12.149649 2 C s 167 -10.015788 6 C s
285 -7.277849 10 C py 283 -6.722481 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043321D-01
MO Center= 1.6D+00, 1.4D-01, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.548686 7 C s 225 -13.841839 8 C s
284 11.494074 10 C px 283 9.167133 10 C s
140 -7.894420 5 C py 255 7.886470 9 C px
80 7.824144 3 C s 254 -7.657953 9 C s
168 -5.390863 6 C px 197 -5.040397 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089689D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.643522 2 C s 139 10.638954 5 C px
167 -8.856792 6 C s 255 8.161180 9 C px
225 6.025280 8 C s 342 -5.868637 15 H s
81 5.248173 3 C px 285 -5.224924 10 C py
227 5.127523 8 C py 140 -4.750792 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130820D-01
MO Center= 5.8D-01, 4.8D-01, -3.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.797992 2 C s 139 15.196382 5 C px
167 -12.013727 6 C s 254 -10.138294 9 C s
81 9.300089 3 C px 255 7.226171 9 C px
83 -6.889101 3 C pz 284 6.626068 10 C px
80 5.827635 3 C s 82 5.366806 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172463D-01
MO Center= 4.3D-01, -1.9D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.026832 8 C s 51 24.631260 2 C s
138 -16.227080 5 C s 196 11.902884 7 C s
81 10.435263 3 C px 80 -9.793901 3 C s
256 7.410938 9 C py 283 7.165112 10 C s
226 7.051059 8 C px 22 -6.734143 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185230D-01
MO Center= -9.9D-01, -6.6D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.709963 9 C s 196 -16.217539 7 C s
283 8.101189 10 C s 140 7.371685 5 C py
256 7.263025 9 C py 284 -7.263783 10 C px
80 -6.941408 3 C s 352 -6.727754 16 H s
51 5.574257 2 C s 312 -5.249738 12 H s
Vector 62 Occ=0.000000D+00 E= 2.256056D-01
MO Center= -3.1D-01, -2.3D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.265146 10 C s 225 -9.069065 8 C s
256 8.436614 9 C py 284 8.318355 10 C px
227 7.805525 8 C py 312 6.711392 12 H s
255 6.546542 9 C px 51 -5.355039 2 C s
285 -5.124582 10 C py 169 -4.914391 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301559D-01
MO Center= 9.5D-01, -1.3D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.486641 8 C s 256 -13.279843 9 C py
283 -11.205064 10 C s 285 10.461697 10 C py
80 -10.112695 3 C s 284 -8.053354 10 C px
342 -6.953615 15 H s 227 -6.540991 8 C py
302 6.562609 11 H s 352 6.343668 16 H s
Vector 64 Occ=0.000000D+00 E= 2.370923D-01
MO Center= 4.1D-02, -4.9D-01, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.358487 5 C px 80 13.099951 3 C s
254 -11.726815 9 C s 81 10.450125 3 C px
22 9.707466 1 Cl s 196 -9.640147 7 C s
285 -9.342369 10 C py 53 8.090322 2 C py
167 -8.115252 6 C s 255 7.928246 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441591D-01
MO Center= 1.6D+00, 4.9D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.503090 9 C s 80 -15.974423 3 C s
196 -15.177808 7 C s 284 -14.598959 10 C px
225 11.164506 8 C s 226 -7.498026 8 C px
139 -7.215471 5 C px 352 -6.591219 16 H s
332 6.555885 14 H s 168 5.703696 6 C px
Vector 66 Occ=0.000000D+00 E= 2.464961D-01
MO Center= 1.1D+00, -2.9D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.687175 3 C s 51 19.355502 2 C s
138 -14.619523 5 C s 254 11.633893 9 C s
226 9.516267 8 C px 225 -8.647744 8 C s
196 8.558457 7 C s 255 -7.309110 9 C px
139 -6.660711 5 C px 302 -6.526610 11 H s
Vector 67 Occ=0.000000D+00 E= 2.526051D-01
MO Center= 5.6D-01, 1.7D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.562819 9 C s 51 -19.102874 2 C s
139 -18.411462 5 C px 80 -16.596942 3 C s
225 -16.142227 8 C s 167 14.269154 6 C s
168 13.165102 6 C px 196 -12.381749 7 C s
140 11.294720 5 C py 283 10.826254 10 C s
Vector 68 Occ=0.000000D+00 E= 2.584808D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.468695 2 C s 168 20.741588 6 C px
225 -19.708768 8 C s 81 17.132076 3 C px
197 15.423041 7 C px 82 14.505810 3 C py
196 -12.376263 7 C s 169 12.250053 6 C py
198 -9.548860 7 C py 227 -9.039877 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618694D-01
MO Center= 1.4D+00, 5.0D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.013148 7 C s 254 -6.258114 9 C s
51 5.201483 2 C s 284 4.915160 10 C px
168 -4.819706 6 C px 167 -4.416066 6 C s
228 -3.882613 8 C pz 83 -3.411086 3 C pz
199 3.425759 7 C pz 139 3.352090 5 C px
Vector 70 Occ=0.000000D+00 E= 2.657661D-01
MO Center= 9.7D-01, 4.1D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.045773 9 C s 80 -6.498409 3 C s
225 -6.114423 8 C s 285 6.052542 10 C py
352 5.899873 16 H s 139 -4.764895 5 C px
196 -3.784448 7 C s 342 -3.504711 15 H s
168 3.448568 6 C px 52 -2.930923 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693535D-01
MO Center= 9.2D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.072141 9 C s 139 7.749457 5 C px
169 7.706511 6 C py 322 -6.746207 13 H s
22 6.122394 1 Cl s 140 -5.245424 5 C py
82 5.212133 3 C py 80 4.128580 3 C s
227 -3.875693 8 C py 168 -3.849210 6 C px
Vector 72 Occ=0.000000D+00 E= 2.752971D-01
MO Center= 8.8D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.638692 2 C s 80 -9.100046 3 C s
284 -7.452221 10 C px 254 6.088256 9 C s
196 -5.905284 7 C s 82 5.700041 3 C py
140 4.684525 5 C py 168 4.542805 6 C px
83 -4.240013 3 C pz 141 4.056259 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.793142D-01
MO Center= 1.8D+00, 4.8D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.525072 8 C s 51 -18.163172 2 C s
197 -10.542200 7 C px 81 -9.776989 3 C px
168 -9.465161 6 C px 82 -7.990418 3 C py
352 -7.673567 16 H s 255 -7.114815 9 C px
198 5.628715 7 C py 139 -5.306569 5 C px
Vector 74 Occ=0.000000D+00 E= 2.857614D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.259429 8 C py 254 12.792967 9 C s
80 -11.857643 3 C s 168 -9.578532 6 C px
352 8.993985 16 H s 255 8.628685 9 C px
167 -8.299492 6 C s 51 8.134594 2 C s
285 7.963101 10 C py 138 -7.425986 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930715D-01
MO Center= 6.7D-01, 3.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.055211 8 C s 196 14.744056 7 C s
227 -14.224263 8 C py 283 -13.365977 10 C s
80 -13.108647 3 C s 284 -12.855660 10 C px
51 12.745882 2 C s 255 -12.280108 9 C px
256 -9.463777 9 C py 257 7.219065 9 C pz
Vector 76 Occ=0.000000D+00 E= 2.991076D-01
MO Center= 6.0D-01, 7.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.035159 2 C s 225 -16.785965 8 C s
283 8.508220 10 C s 22 -7.990604 1 Cl s
254 6.619824 9 C s 256 6.046927 9 C py
83 -5.327908 3 C pz 140 4.933697 5 C py
139 4.835239 5 C px 255 4.258079 9 C px
Vector 77 Occ=0.000000D+00 E= 3.088380D-01
MO Center= 4.4D-01, 1.1D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.353271 9 C s 51 -25.851470 2 C s
225 -21.261965 8 C s 283 20.542197 10 C s
139 -18.456983 5 C px 81 -16.263434 3 C px
227 14.868406 8 C py 285 12.274085 10 C py
167 11.030548 6 C s 80 -10.818176 3 C s
Vector 78 Occ=0.000000D+00 E= 3.150366D-01
MO Center= 1.9D-01, 5.1D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.693917 3 C s 196 -25.808483 7 C s
225 -22.390397 8 C s 138 16.312621 5 C s
22 -14.070301 1 Cl s 140 12.566310 5 C py
256 11.933689 9 C py 283 11.158673 10 C s
285 -11.018508 10 C py 168 10.852678 6 C px
Vector 79 Occ=0.000000D+00 E= 3.235570D-01
MO Center= 1.4D-01, -2.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.527332 2 C s 80 -34.836144 3 C s
254 34.361823 9 C s 225 -29.274046 8 C s
138 -23.659602 5 C s 140 16.027303 5 C py
168 12.330281 6 C px 283 11.767970 10 C s
226 10.480647 8 C px 139 -9.443401 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276565D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.577930 8 C s 51 49.215527 2 C s
196 -44.796408 7 C s 283 -33.724367 10 C s
167 -30.770227 6 C s 82 19.447676 3 C py
81 18.289455 3 C px 139 14.394256 5 C px
80 -12.041235 3 C s 198 11.777512 7 C py
Vector 81 Occ=0.000000D+00 E= 3.345861D-01
MO Center= 1.5D+00, 7.7D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -49.244680 9 C s 196 48.185856 7 C s
227 -40.263214 8 C py 283 -37.300857 10 C s
225 27.058058 8 C s 255 -24.849979 9 C px
256 -23.370301 9 C py 197 13.759771 7 C px
198 -10.279848 7 C py 167 9.911648 6 C s
Vector 82 Occ=0.000000D+00 E= 3.393478D-01
MO Center= 6.4D-01, 2.1D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.888433 3 C s 139 28.099825 5 C px
167 -26.802459 6 C s 255 23.931953 9 C px
254 -22.609579 9 C s 227 22.035983 8 C py
138 17.297143 5 C s 284 16.736626 10 C px
140 -13.471746 5 C py 285 -13.507203 10 C py
Vector 83 Occ=0.000000D+00 E= 3.443024D-01
MO Center= 8.7D-01, 2.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.329713 9 C s 139 -32.110986 5 C px
225 -31.231182 8 C s 283 28.164773 10 C s
138 -22.960387 5 C s 80 -20.142508 3 C s
227 18.214396 8 C py 256 17.103552 9 C py
197 -12.836285 7 C px 51 -11.891726 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532342D-01
MO Center= 1.3D+00, 2.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.563168 8 C py 255 -42.340992 9 C px
167 41.588888 6 C s 284 -36.265522 10 C px
80 -36.013141 3 C s 283 -34.514279 10 C s
139 -28.928611 5 C px 197 27.936288 7 C px
225 23.622499 8 C s 140 22.553091 5 C py
Vector 85 Occ=0.000000D+00 E= 3.616813D-01
MO Center= 1.1D+00, 9.5D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.677369 7 C s 225 -46.796560 8 C s
284 46.647422 10 C px 168 -43.957032 6 C px
283 37.976657 10 C s 138 -37.147669 5 C s
197 -34.238812 7 C px 167 -32.735766 6 C s
140 -32.133583 5 C py 255 30.899010 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694051D-01
MO Center= 7.5D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.044804 6 C s 227 -29.710646 8 C py
168 23.190710 6 C px 284 -22.651904 10 C px
255 -22.488456 9 C px 197 21.917195 7 C px
256 -17.350571 9 C py 283 -16.863507 10 C s
139 -16.083221 5 C px 80 -14.623320 3 C s
Vector 87 Occ=0.000000D+00 E= 3.823742D-01
MO Center= 8.3D-01, 1.2D+00, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.147338 6 C px 197 47.265878 7 C px
227 -44.519808 8 C py 80 37.726670 3 C s
254 -37.014881 9 C s 169 36.616755 6 C py
196 -35.018568 7 C s 225 -32.249955 8 C s
51 30.881470 2 C s 138 28.858110 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966349D-01
MO Center= -4.9D-01, -2.7D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.873859 2 C s 168 28.745705 6 C px
227 -26.229320 8 C py 225 -22.540773 8 C s
197 22.227668 7 C px 255 -19.438652 9 C px
22 -17.344685 1 Cl s 81 16.448521 3 C px
80 -16.268058 3 C s 169 15.776491 6 C py
Vector 89 Occ=0.000000D+00 E= 4.037404D-01
MO Center= 6.5D-01, -2.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.930961 7 C s 138 -27.088992 5 C s
168 -26.942682 6 C px 284 21.457401 10 C px
197 -19.275629 7 C px 140 -17.154731 5 C py
51 16.856308 2 C s 169 -13.700480 6 C py
225 -13.708761 8 C s 167 -13.255771 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136264D-01
MO Center= 2.8D-01, 3.2D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.998001 7 C s 80 -13.534098 3 C s
168 -12.370073 6 C px 138 -11.564356 5 C s
256 9.454437 9 C py 139 -8.658325 5 C px
342 7.635053 15 H s 51 7.393047 2 C s
81 -7.423299 3 C px 255 -6.543079 9 C px
Vector 91 Occ=0.000000D+00 E= 4.154318D-01
MO Center= -1.3D-01, 1.2D+00, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.445553 2 C s 168 20.078908 6 C px
196 -18.577003 7 C s 82 16.113448 3 C py
80 -14.624470 3 C s 284 -13.762353 10 C px
254 13.123300 9 C s 256 -12.643089 9 C py
283 -11.661688 10 C s 81 8.231844 3 C px
Vector 92 Occ=0.000000D+00 E= 4.188049D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.662294 3 C s 254 -23.952929 9 C s
138 18.222694 5 C s 139 15.791868 5 C px
226 -14.702614 8 C px 169 12.603095 6 C py
255 11.053014 9 C px 196 -10.220282 7 C s
332 9.076248 14 H s 284 8.543323 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344888D-01
MO Center= -4.5D-01, 9.7D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.536019 7 C s 254 -23.823218 9 C s
168 -19.253245 6 C px 225 18.986392 8 C s
140 -16.381277 5 C py 139 15.419510 5 C px
256 -10.687060 9 C py 167 -10.381451 6 C s
283 -10.060345 10 C s 51 9.016509 2 C s
Vector 94 Occ=0.000000D+00 E= 4.425895D-01
MO Center= 1.4D-01, 4.6D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.366793 8 C s 254 -14.427147 9 C s
283 -14.255680 10 C s 82 13.110374 3 C py
51 12.084388 2 C s 256 -11.619792 9 C py
139 10.866383 5 C px 140 -7.403492 5 C py
227 -7.223915 8 C py 167 -6.139990 6 C s
Vector 95 Occ=0.000000D+00 E= 4.544936D-01
MO Center= -8.2D-01, 6.0D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.659888 2 C s 139 13.778072 5 C px
284 13.602029 10 C px 167 -13.477361 6 C s
285 -12.963587 10 C py 80 12.295353 3 C s
81 12.089868 3 C px 256 11.022815 9 C py
254 -10.615123 9 C s 83 -8.606578 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676642D-01
MO Center= -1.8D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.408021 6 C px 225 -23.938760 8 C s
51 18.433824 2 C s 254 17.034231 9 C s
196 -16.832957 7 C s 140 14.737567 5 C py
167 12.930376 6 C s 226 10.930902 8 C px
197 10.858666 7 C px 80 -10.588215 3 C s
Vector 97 Occ=0.000000D+00 E= 4.851448D-01
MO Center= -2.8D-01, 6.8D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.370571 8 C s 80 -25.816656 3 C s
168 -23.293479 6 C px 196 20.035353 7 C s
167 -14.841290 6 C s 283 -13.415874 10 C s
138 -13.094717 5 C s 140 -13.004143 5 C py
226 -12.490727 8 C px 256 -11.176567 9 C py
Vector 98 Occ=0.000000D+00 E= 4.938856D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.747281 6 C s 51 13.427341 2 C s
168 -10.318555 6 C px 255 10.177517 9 C px
227 9.540348 8 C py 139 8.303000 5 C px
285 -8.161766 10 C py 284 7.306621 10 C px
197 -6.875247 7 C px 47 -6.037225 2 C s
Vector 99 Occ=0.000000D+00 E= 4.972952D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.151683 2 C s 284 11.745504 10 C px
225 -9.494390 8 C s 167 -9.272910 6 C s
81 7.819085 3 C px 196 6.906560 7 C s
138 -6.277305 5 C s 169 6.150117 6 C py
254 -5.767217 9 C s 250 -5.727181 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096806D-01
MO Center= -8.1D-01, -4.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.358499 2 C s 80 10.900671 3 C s
254 -9.649562 9 C s 285 -9.515998 10 C py
81 9.298077 3 C px 284 7.732673 10 C px
352 -6.928415 16 H s 167 -6.498726 6 C s
225 -6.021123 8 C s 256 5.592071 9 C py
Vector 101 Occ=0.000000D+00 E= 5.181554D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.194707 3 C s 196 -11.142331 7 C s
139 10.498649 5 C px 167 -9.506754 6 C s
255 8.889784 9 C px 227 8.665020 8 C py
81 7.669124 3 C px 76 6.825027 3 C s
82 6.354300 3 C py 138 6.019365 5 C s
Vector 102 Occ=0.000000D+00 E= 5.282309D-01
MO Center= 1.1D-01, -7.8D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.116889 7 C s 254 -13.661184 9 C s
168 -11.859077 6 C px 284 11.164259 10 C px
140 -11.046751 5 C py 139 10.755753 5 C px
255 10.285295 9 C px 167 -10.015393 6 C s
80 8.436431 3 C s 227 6.634612 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423341D-01
MO Center= -5.7D-01, -3.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.138223 2 C s 196 11.785274 7 C s
167 -8.629462 6 C s 138 -8.072769 5 C s
82 7.433093 3 C py 284 7.360508 10 C px
225 -7.042392 8 C s 81 6.311918 3 C px
140 -6.274292 5 C py 254 -5.460386 9 C s
Vector 104 Occ=0.000000D+00 E= 5.560857D-01
MO Center= 5.8D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.595396 3 C s 254 -22.071004 9 C s
138 21.349953 5 C s 139 17.689570 5 C px
225 15.695259 8 C s 283 -12.381677 10 C s
196 -10.838105 7 C s 169 10.463488 6 C py
227 -8.496325 8 C py 256 -8.506718 9 C py
Vector 105 Occ=0.000000D+00 E= 5.604053D-01
MO Center= -1.2D+00, -7.9D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.304424 7 C s 51 13.137447 2 C s
139 11.895564 5 C px 168 11.678538 6 C px
197 9.060134 7 C px 283 -8.389857 10 C s
227 -7.935353 8 C py 169 7.804467 6 C py
81 7.188887 3 C px 138 6.742885 5 C s
Vector 106 Occ=0.000000D+00 E= 5.658790D-01
MO Center= -3.3D-01, -9.5D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.014550 6 C s 82 -6.471072 3 C py
81 -5.735117 3 C px 140 5.379041 5 C py
51 -5.239941 2 C s 279 5.111809 10 C s
163 -4.640084 6 C s 134 4.405406 5 C s
47 3.825258 2 C s 197 3.766824 7 C px
Vector 107 Occ=0.000000D+00 E= 5.800837D-01
MO Center= -3.1D-01, -5.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.913963 9 C s 80 -10.483844 3 C s
139 -9.250331 5 C px 283 8.704671 10 C s
227 8.114981 8 C py 138 -6.910605 5 C s
197 -5.622884 7 C px 134 5.177061 5 C s
169 -5.041360 6 C py 250 -4.633874 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823206D-01
MO Center= 3.1D-01, 1.2D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.580158 2 C s 163 6.688918 6 C s
225 -4.939750 8 C s 254 4.330568 9 C s
196 -4.271840 7 C s 168 4.128693 6 C px
250 -3.878087 9 C s 134 3.683934 5 C s
109 -3.347155 4 O s 76 3.284316 3 C s
Vector 109 Occ=0.000000D+00 E= 5.939117D-01
MO Center= -1.1D+00, -6.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.420960 7 C s 139 -9.867371 5 C px
51 -7.453954 2 C s 225 -6.653240 8 C s
82 -6.425377 3 C py 168 -6.435864 6 C px
138 -6.304670 5 C s 284 4.864347 10 C px
76 -3.909248 3 C s 140 -3.679561 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044669D-01
MO Center= 3.5D-01, -5.0D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.073705 1 Cl s 279 5.479827 10 C s
76 4.890629 3 C s 53 4.359695 2 C py
352 4.351154 16 H s 51 -4.211906 2 C s
81 4.173255 3 C px 221 -3.967162 8 C s
82 3.498660 3 C py 255 2.999381 9 C px
Vector 111 Occ=0.000000D+00 E= 6.130560D-01
MO Center= 8.0D-02, -3.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.967931 3 C s 284 19.300209 10 C px
255 16.967778 9 C px 227 14.555010 8 C py
167 -14.461326 6 C s 254 -11.786325 9 C s
168 -11.671535 6 C px 283 11.633203 10 C s
197 -9.451178 7 C px 140 -9.137040 5 C py
Vector 112 Occ=0.000000D+00 E= 6.185624D-01
MO Center= -6.8D-01, -5.8D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.187050 10 C s 168 11.577687 6 C px
227 -11.153462 8 C py 255 -9.200196 9 C px
225 8.680106 8 C s 197 8.183920 7 C px
256 -7.640241 9 C py 284 -6.204807 10 C px
167 6.107377 6 C s 81 5.725553 3 C px
Vector 113 Occ=0.000000D+00 E= 6.242475D-01
MO Center= 4.5D-01, -1.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.995174 8 C s 196 -9.266643 7 C s
51 8.557545 2 C s 22 -7.092634 1 Cl s
279 6.036227 10 C s 254 4.978330 9 C s
283 -4.571516 10 C s 138 4.384191 5 C s
76 -4.290992 3 C s 284 -3.817430 10 C px
Vector 114 Occ=0.000000D+00 E= 6.398593D-01
MO Center= 6.9D-01, -1.7D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.530738 6 C px 283 -17.579823 10 C s
196 -16.224177 7 C s 227 -14.422766 8 C py
51 13.274917 2 C s 197 12.833701 7 C px
255 -11.932091 9 C px 284 -11.911838 10 C px
256 -11.694981 9 C py 225 11.404973 8 C s
Vector 115 Occ=0.000000D+00 E= 6.476384D-01
MO Center= 1.1D+00, 4.1D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.851338 3 C s 283 13.022043 10 C s
284 12.365410 10 C px 225 -11.887322 8 C s
254 -11.870290 9 C s 255 10.812294 9 C px
139 9.515625 5 C px 196 9.342271 7 C s
285 -9.080099 10 C py 256 9.032334 9 C py
Vector 116 Occ=0.000000D+00 E= 6.486353D-01
MO Center= -4.2D-01, -6.7D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.524516 6 C s 168 13.115923 6 C px
197 10.371475 7 C px 196 -9.865773 7 C s
284 -9.855731 10 C px 227 -8.983561 8 C py
139 -8.129529 5 C px 225 -8.010109 8 C s
254 7.341096 9 C s 140 6.902636 5 C py
Vector 117 Occ=0.000000D+00 E= 6.613444D-01
MO Center= 8.6D-01, 5.8D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.625827 7 C s 254 -12.538343 9 C s
284 9.437385 10 C px 80 9.024992 3 C s
140 -7.824770 5 C py 167 -7.683723 6 C s
225 -7.672797 8 C s 221 -7.153425 8 C s
250 6.581477 9 C s 279 -6.252734 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742187D-01
MO Center= 7.9D-01, -2.9D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.216322 8 C s 47 7.562045 2 C s
254 7.508176 9 C s 22 -5.973423 1 Cl s
196 -5.729042 7 C s 139 -4.890988 5 C px
284 -4.350032 10 C px 227 4.052188 8 C py
76 -3.933116 3 C s 51 -3.888944 2 C s
Vector 119 Occ=0.000000D+00 E= 6.780543D-01
MO Center= 9.3D-01, 2.5D-01, 7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.462130 2 C s 168 16.946844 6 C px
196 -15.950955 7 C s 80 -15.074453 3 C s
254 14.666154 9 C s 284 -12.084237 10 C px
140 11.775970 5 C py 227 -11.205352 8 C py
197 11.127118 7 C px 255 -10.519153 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830007D-01
MO Center= 1.2D-01, 1.6D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.237519 5 C px 47 10.246126 2 C s
138 10.238526 5 C s 225 10.230215 8 C s
196 -10.159685 7 C s 51 9.043180 2 C s
254 -7.058213 9 C s 283 -7.020940 10 C s
80 6.225873 3 C s 168 6.232701 6 C px
Vector 121 Occ=0.000000D+00 E= 6.879764D-01
MO Center= 4.4D-01, 3.6D-02, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.501022 2 C s 225 -14.994872 8 C s
284 11.277578 10 C px 139 11.110246 5 C px
80 9.438917 3 C s 81 9.314676 3 C px
283 8.496149 10 C s 256 8.276460 9 C py
167 -7.883306 6 C s 285 -7.200244 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039741D-01
MO Center= 1.0D+00, 2.3D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.148320 8 C s 196 -9.687434 7 C s
138 6.471212 5 C s 283 -6.400821 10 C s
284 -6.074371 10 C px 6 5.043731 1 Cl s
22 -3.304446 1 Cl s 250 2.849036 9 C s
256 -2.762390 9 C py 51 -2.244878 2 C s
Vector 123 Occ=0.000000D+00 E= 7.093536D-01
MO Center= -9.3D-02, -1.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.879492 9 C s 80 20.174247 3 C s
284 13.262544 10 C px 196 11.535957 7 C s
225 -8.827752 8 C s 51 -8.759034 2 C s
139 8.102181 5 C px 140 -8.116983 5 C py
255 7.218975 9 C px 6 6.196314 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199678D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.382116 8 C s 196 -10.194139 7 C s
284 -7.155606 10 C px 51 -6.348031 2 C s
283 -5.199611 10 C s 138 4.806362 5 C s
254 4.803335 9 C s 80 -3.357693 3 C s
81 -3.294592 3 C px 256 -3.242476 9 C py
Vector 125 Occ=0.000000D+00 E= 7.251961D-01
MO Center= 9.1D-01, -1.9D-02, -3.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.227201 3 C s 80 -5.408466 3 C s
283 -4.613896 10 C s 255 -4.451746 9 C px
227 -4.342360 8 C py 279 4.234943 10 C s
6 -4.109790 1 Cl s 51 3.870298 2 C s
225 3.861789 8 C s 284 -3.733434 10 C px
Vector 126 Occ=0.000000D+00 E= 7.288471D-01
MO Center= 1.9D+00, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.217213 8 C s 51 15.211692 2 C s
192 -9.674117 7 C s 255 9.460544 9 C px
82 8.460842 3 C py 81 8.296980 3 C px
76 -8.080610 3 C s 283 7.559633 10 C s
140 -6.714487 5 C py 227 6.423907 8 C py
Vector 127 Occ=0.000000D+00 E= 7.477996D-01
MO Center= 1.6D-01, -5.7D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.896838 2 C s 80 -16.370201 3 C s
284 -14.297504 10 C px 255 -13.152032 9 C px
76 -12.371730 3 C s 227 -11.400901 8 C py
168 10.629105 6 C px 254 9.638226 9 C s
140 8.901708 5 C py 197 8.787105 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565277D-01
MO Center= 7.5D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.434907 2 C s 168 10.556972 6 C px
80 10.347149 3 C s 196 -9.154399 7 C s
81 8.895575 3 C px 225 -8.652637 8 C s
279 8.000008 10 C s 254 -7.581905 9 C s
169 7.450869 6 C py 250 -7.467708 9 C s
Vector 129 Occ=0.000000D+00 E= 7.674487D-01
MO Center= 1.2D+00, 3.6D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.341353 2 C s 225 -15.291253 8 C s
196 13.540286 7 C s 227 -12.662482 8 C py
80 -11.613361 3 C s 167 11.264360 6 C s
139 -10.898560 5 C px 138 -10.818653 5 C s
255 -10.742609 9 C px 197 8.396766 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705636D-01
MO Center= 1.1D+00, 1.2D-01, -6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 21.012436 3 C s 51 -17.477928 2 C s
284 9.936498 10 C px 254 -9.738546 9 C s
138 9.509123 5 C s 256 6.970127 9 C py
285 -6.840974 10 C py 255 6.627726 9 C px
225 -6.396060 8 C s 283 5.956670 10 C s
Vector 131 Occ=0.000000D+00 E= 7.801900D-01
MO Center= 6.5D-01, 7.3D-02, -9.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.193812 2 C s 139 15.030957 5 C px
80 14.174284 3 C s 254 -12.720847 9 C s
285 -9.834782 10 C py 163 8.678067 6 C s
196 -8.478748 7 C s 81 8.035946 3 C px
167 -7.851915 6 C s 138 7.368201 5 C s
Vector 132 Occ=0.000000D+00 E= 7.830443D-01
MO Center= 1.9D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.639936 8 C s 51 -19.350963 2 C s
196 -17.685286 7 C s 221 -16.151170 8 C s
284 -13.146897 10 C px 226 -10.880649 8 C px
283 -10.623293 10 C s 250 10.375807 9 C s
138 10.280054 5 C s 254 8.876795 9 C s
Vector 133 Occ=0.000000D+00 E= 7.928609D-01
MO Center= 1.6D+00, 5.9D-02, -3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.673154 8 C s 254 -22.601457 9 C s
283 -22.694482 10 C s 139 14.733291 5 C px
221 -14.746231 8 C s 138 14.119404 5 C s
80 12.569908 3 C s 250 11.644526 9 C s
256 -10.934129 9 C py 227 -8.870753 8 C py
Vector 134 Occ=0.000000D+00 E= 8.004134D-01
MO Center= 1.0D+00, -6.3D-03, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.540953 7 C s 139 -17.633839 5 C px
51 -17.221654 2 C s 225 -16.560560 8 C s
138 -14.913777 5 C s 192 -12.596394 7 C s
168 -11.209430 6 C px 163 10.189918 6 C s
167 9.368298 6 C s 80 -8.716051 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102485D-01
MO Center= -3.1D-02, 9.1D-03, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 27.095324 2 C s 138 -10.562383 5 C s
80 -10.286895 3 C s 196 9.389862 7 C s
22 -7.476488 1 Cl s 221 6.638994 8 C s
225 -5.578849 8 C s 192 -5.350939 7 C s
54 -5.139010 2 C pz 167 -4.523549 6 C s
Vector 136 Occ=0.000000D+00 E= 8.120022D-01
MO Center= 8.6D-01, -8.0D-02, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.075195 2 C s 196 23.643520 7 C s
138 -13.398673 5 C s 254 -11.893270 9 C s
82 9.469394 3 C py 167 -8.960090 6 C s
80 -8.711157 3 C s 226 8.352968 8 C px
285 8.252562 10 C py 81 8.012562 3 C px
Vector 137 Occ=0.000000D+00 E= 8.200781D-01
MO Center= 1.3D+00, 5.4D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.300600 9 C s 225 19.771173 8 C s
196 14.590659 7 C s 139 14.447094 5 C px
168 -14.371633 6 C px 140 -12.311003 5 C py
167 -11.863871 6 C s 256 -10.306653 9 C py
283 -9.880657 10 C s 250 8.972190 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281201D-01
MO Center= 1.5D+00, 1.2D+00, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.212850 8 C s 254 -15.912797 9 C s
80 11.306583 3 C s 139 11.034117 5 C px
226 -9.879012 8 C px 168 -9.671974 6 C px
283 -8.957061 10 C s 138 8.725354 5 C s
140 -7.643281 5 C py 169 7.309044 6 C py
Vector 139 Occ=0.000000D+00 E= 8.295091D-01
MO Center= 1.1D+00, 7.4D-01, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.026635 8 C s 167 -12.677657 6 C s
168 -12.726155 6 C px 254 -12.519723 9 C s
139 10.739780 5 C px 140 -9.047307 5 C py
192 8.952569 7 C s 80 8.860247 3 C s
284 8.032892 10 C px 250 -7.188085 9 C s
Vector 140 Occ=0.000000D+00 E= 8.418824D-01
MO Center= 7.4D-01, 8.1D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.711722 9 C s 80 -13.918457 3 C s
196 -12.861987 7 C s 139 -10.330143 5 C px
140 9.146541 5 C py 51 8.184475 2 C s
134 7.768695 5 C s 284 -7.215462 10 C px
168 6.384200 6 C px 221 -5.367663 8 C s
Vector 141 Occ=0.000000D+00 E= 8.524055D-01
MO Center= 5.4D-01, 2.4D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 14.012658 9 C s 225 -11.858220 8 C s
134 -10.943443 5 C s 256 9.715631 9 C py
283 9.503625 10 C s 76 9.000497 3 C s
196 -8.961073 7 C s 250 -8.189968 9 C s
51 7.728750 2 C s 227 5.875729 8 C py
Vector 142 Occ=0.000000D+00 E= 8.541929D-01
MO Center= 9.4D-01, 3.1D-01, -1.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.765970 9 C s 76 11.890625 3 C s
51 9.451812 2 C s 196 9.452642 7 C s
168 -8.694768 6 C px 284 8.618811 10 C px
167 -8.422178 6 C s 279 7.958412 10 C s
80 7.030720 3 C s 134 -6.435770 5 C s
Vector 143 Occ=0.000000D+00 E= 8.700842D-01
MO Center= 7.5D-01, 1.3D-01, -9.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.201684 5 C s 80 -6.996981 3 C s
192 -6.201327 7 C s 196 5.978192 7 C s
225 5.537888 8 C s 221 -4.956090 8 C s
138 -3.692355 5 C s 168 -3.643234 6 C px
81 -3.565286 3 C px 281 -3.577333 10 C py
Vector 144 Occ=0.000000D+00 E= 8.773612D-01
MO Center= 8.3D-01, 4.6D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.410026 6 C s 196 -8.048981 7 C s
51 7.920986 2 C s 225 6.257935 8 C s
254 5.131969 9 C s 76 -5.075171 3 C s
279 -4.376677 10 C s 284 -4.022769 10 C px
82 3.896234 3 C py 134 3.629982 5 C s
Vector 145 Occ=0.000000D+00 E= 8.865301D-01
MO Center= 5.0D-01, 5.2D-01, -7.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.589328 3 C s 138 8.664544 5 C s
279 8.151341 10 C s 196 -7.042411 7 C s
254 -6.658902 9 C s 163 -6.008023 6 C s
168 5.879683 6 C px 197 5.584551 7 C px
225 -4.359565 8 C s 109 -4.200416 4 O s
Vector 146 Occ=0.000000D+00 E= 9.102039D-01
MO Center= 6.5D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.045667 3 C s 139 4.298278 5 C px
284 4.083972 10 C px 254 -3.983898 9 C s
192 3.504118 7 C s 255 2.875814 9 C px
6 -2.699668 1 Cl s 225 -2.661152 8 C s
283 2.649968 10 C s 168 -2.568072 6 C px
Vector 147 Occ=0.000000D+00 E= 9.224147D-01
MO Center= 1.4D+00, 3.1D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.191141 6 C s 192 -15.799446 7 C s
279 15.049703 10 C s 250 -14.176640 9 C s
134 -13.419970 5 C s 221 12.579621 8 C s
227 8.439153 8 C py 254 7.875314 9 C s
255 6.769477 9 C px 225 -6.168788 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382023D-01
MO Center= 3.2D-01, 9.5D-02, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.966771 6 C s 192 -12.781089 7 C s
51 8.449638 2 C s 80 -7.512803 3 C s
227 -6.591889 8 C py 168 6.279096 6 C px
255 -6.070248 9 C px 134 -5.719571 5 C s
221 5.462981 8 C s 139 -5.387481 5 C px
Vector 149 Occ=0.000000D+00 E= 9.603704D-01
MO Center= 9.1D-01, 1.4D-01, -1.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.262508 5 C px 196 -11.132888 7 C s
51 10.770807 2 C s 80 9.955085 3 C s
47 -8.184940 2 C s 192 7.089976 7 C s
138 6.905572 5 C s 168 5.705726 6 C px
254 -5.668291 9 C s 250 5.291018 9 C s
Vector 150 Occ=0.000000D+00 E= 9.636509D-01
MO Center= 4.6D-01, -9.4D-02, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.677483 8 C py 80 10.839831 3 C s
283 10.238832 10 C s 255 9.732654 9 C px
284 9.695602 10 C px 225 -7.623335 8 C s
51 -7.329488 2 C s 256 7.175591 9 C py
197 -6.788320 7 C px 167 -6.583475 6 C s
Vector 151 Occ=0.000000D+00 E= 9.726626D-01
MO Center= 9.5D-01, 7.3D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.909502 2 C s 168 -11.902042 6 C px
225 10.834585 8 C s 197 -9.924616 7 C px
227 9.606620 8 C py 167 -8.193191 6 C s
165 7.424005 6 C py 51 -6.731074 2 C s
80 -6.241859 3 C s 221 -5.950917 8 C s
Vector 152 Occ=0.000000D+00 E= 9.931936D-01
MO Center= 6.2D-01, -1.7D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.557262 6 C px 283 -7.482656 10 C s
51 6.606994 2 C s 196 -6.549678 7 C s
227 -5.640853 8 C py 197 5.145480 7 C px
225 4.796586 8 C s 82 4.742963 3 C py
163 4.491192 6 C s 256 -4.457291 9 C py
Vector 153 Occ=0.000000D+00 E= 1.010899D+00
MO Center= 5.9D-01, 6.1D-02, -2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.598729 8 C s 134 4.478273 5 C s
196 3.343346 7 C s 168 -2.834354 6 C px
279 -2.689671 10 C s 80 -2.567425 3 C s
81 -2.277558 3 C px 283 -2.156141 10 C s
139 -1.916136 5 C px 51 -1.856090 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018552D+00
MO Center= 4.6D-01, 1.4D-01, 7.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.836784 5 C py 163 -10.692034 6 C s
284 9.884440 10 C px 167 -8.690899 6 C s
280 -8.696813 10 C px 168 -8.377889 6 C px
227 7.987343 8 C py 255 7.696299 9 C px
47 -7.487198 2 C s 80 7.294618 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035579D+00
MO Center= 6.1D-01, 3.4D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.430212 2 C s 192 -9.199604 7 C s
279 7.034093 10 C s 51 -6.230888 2 C s
250 -5.702459 9 C s 221 5.037592 8 C s
167 4.978778 6 C s 76 -4.935751 3 C s
284 -4.388158 10 C px 225 4.190681 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077565D+00
MO Center= 5.1D-01, -3.7D-03, 2.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.336861 5 C s 76 -8.682308 3 C s
51 -5.465739 2 C s 225 4.588000 8 C s
254 4.454113 9 C s 284 -4.377066 10 C px
196 -4.149159 7 C s 77 -3.970641 3 C px
163 -3.708833 6 C s 279 -3.198308 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086268D+00
MO Center= 3.5D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.925357 5 C s 136 -8.279059 5 C py
78 7.632063 3 C py 254 7.024683 9 C s
109 -5.918710 4 O s 139 -5.633226 5 C px
163 5.388409 6 C s 168 -4.963638 6 C px
227 4.213213 8 C py 80 -4.180617 3 C s
Vector 158 Occ=0.000000D+00 E= 1.133337D+00
MO Center= 1.1D+00, 9.2D-03, 8.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.171499 9 C s 221 18.823577 8 C s
192 -18.422643 7 C s 134 -16.936602 5 C s
279 15.621479 10 C s 163 14.558934 6 C s
252 -9.581456 9 C py 222 -8.695768 8 C px
47 8.013041 2 C s 80 7.959831 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149480D+00
MO Center= 9.0D-01, 3.0D-01, 1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.935497 10 C s 250 -12.312924 9 C s
221 7.238951 8 C s 136 6.631439 5 C py
135 -6.206749 5 C px 281 5.919156 10 C py
168 4.880473 6 C px 197 4.768340 7 C px
227 -4.772089 8 C py 77 -4.656622 3 C px
Vector 160 Occ=0.000000D+00 E= 1.154020D+00
MO Center= 1.1D-01, -1.5D-03, 3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.292185 5 C px 163 -6.073744 6 C s
77 5.713748 3 C px 76 5.374740 3 C s
168 -5.147997 6 C px 196 4.925634 7 C s
283 4.729086 10 C s 284 4.652269 10 C px
105 4.052817 4 O s 227 3.993743 8 C py
Vector 161 Occ=0.000000D+00 E= 1.168321D+00
MO Center= 5.1D-01, 1.3D-01, -1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.279874 10 C s 250 -12.547915 9 C s
221 11.558094 8 C s 254 10.795849 9 C s
80 -8.860779 3 C s 192 -8.672022 7 C s
139 -8.239326 5 C px 281 8.271302 10 C py
136 7.639010 5 C py 135 -6.154200 5 C px
Vector 162 Occ=0.000000D+00 E= 1.181749D+00
MO Center= 2.5D-01, 1.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.346023 3 C s 135 7.260959 5 C px
136 6.737104 5 C py 80 -6.547587 3 C s
163 -6.574490 6 C s 134 -6.443508 5 C s
279 5.586586 10 C s 221 5.263410 8 C s
196 4.928457 7 C s 225 4.841592 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194413D+00
MO Center= 7.0D-01, -2.9D-02, 6.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.465728 9 C s 134 8.176084 5 C s
76 -7.811119 3 C s 139 -7.511368 5 C px
135 -6.420484 5 C px 80 -5.820916 3 C s
51 -5.649083 2 C s 279 4.959979 10 C s
283 4.850979 10 C s 164 4.059735 6 C px
Vector 164 Occ=0.000000D+00 E= 1.199017D+00
MO Center= 6.4D-01, 4.5D-01, 1.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.478792 10 C s 136 7.785300 5 C py
134 -7.589656 5 C s 192 -7.609967 7 C s
254 7.249589 9 C s 138 -7.067201 5 C s
164 7.091314 6 C px 139 -6.339774 5 C px
80 -6.109208 3 C s 196 5.984061 7 C s
Vector 165 Occ=0.000000D+00 E= 1.224856D+00
MO Center= 1.0D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.626740 9 C s 80 5.427601 3 C s
76 -4.410683 3 C s 225 -4.402536 8 C s
196 -4.278357 7 C s 136 -3.156485 5 C py
109 3.107326 4 O s 138 2.970825 5 C s
284 2.972241 10 C px 51 -2.758236 2 C s
Vector 166 Occ=0.000000D+00 E= 1.236112D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.326313 6 C s 279 -4.262075 10 C s
192 -2.539298 7 C s 80 -2.286615 3 C s
82 2.187550 3 C py 136 -2.198285 5 C py
81 2.024995 3 C px 51 1.862582 2 C s
165 -1.651696 6 C py 164 1.603466 6 C px
Vector 167 Occ=0.000000D+00 E= 1.243064D+00
MO Center= 2.7D-01, 4.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.481290 5 C s 192 13.402745 7 C s
163 -13.303195 6 C s 279 -11.307214 10 C s
250 10.555213 9 C s 135 9.311778 5 C px
221 -8.589243 8 C s 281 -7.656115 10 C py
252 6.142043 9 C py 164 -5.975974 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252022D+00
MO Center= 1.5D-01, 3.0D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 10.998804 6 C s 167 9.745820 6 C s
134 -9.679586 5 C s 51 -8.092487 2 C s
139 -7.956023 5 C px 221 7.578463 8 C s
47 -7.454662 2 C s 168 7.393509 6 C px
80 -6.509466 3 C s 254 6.494045 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263313D+00
MO Center= -5.1D-01, 3.7D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.994699 5 C px 80 6.206084 3 C s
134 -4.992633 5 C s 279 4.990955 10 C s
284 4.916106 10 C px 250 -4.806937 9 C s
167 -4.566258 6 C s 254 -4.578767 9 C s
285 -4.169019 10 C py 255 3.916449 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277007D+00
MO Center= 6.7D-01, 3.4D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.334165 10 C s 76 -10.843200 3 C s
135 -10.670324 5 C px 51 -9.154020 2 C s
221 7.634316 8 C s 139 -6.917409 5 C px
254 6.414756 9 C s 77 -6.080807 3 C px
82 -5.762040 3 C py 281 5.347971 10 C py
Vector 171 Occ=0.000000D+00 E= 1.289108D+00
MO Center= -1.0D-01, 2.2D-01, 3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.101819 10 C s 134 -15.037642 5 C s
250 -12.042464 9 C s 221 9.753403 8 C s
163 9.206535 6 C s 192 -8.951056 7 C s
281 7.997669 10 C py 135 -7.901959 5 C px
196 6.849737 7 C s 47 -5.316456 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297398D+00
MO Center= -1.0D+00, 3.8D-01, 4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.679602 2 C s 105 -5.685252 4 O s
134 -5.565822 5 C s 51 -5.032224 2 C s
78 4.505436 3 C py 80 3.630612 3 C s
254 -3.159313 9 C s 192 -3.054313 7 C s
76 -2.920709 3 C s 6 -2.783553 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315398D+00
MO Center= 3.3D-02, 6.5D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.405927 2 C s 250 -9.086664 9 C s
167 -8.849488 6 C s 284 8.357793 10 C px
76 7.259703 3 C s 81 7.291648 3 C px
196 7.240533 7 C s 225 -6.815147 8 C s
138 -6.249008 5 C s 134 -5.503478 5 C s
Vector 174 Occ=0.000000D+00 E= 1.315597D+00
MO Center= 7.5D-01, 2.7D-01, 8.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.076828 2 C s 47 10.414209 2 C s
76 -10.065128 3 C s 279 -9.942996 10 C s
225 -8.284591 8 C s 250 7.492541 9 C s
168 6.278342 6 C px 136 -6.133007 5 C py
78 5.209245 3 C py 197 4.773832 7 C px
Vector 175 Occ=0.000000D+00 E= 1.335192D+00
MO Center= 1.1D+00, 9.9D-02, -2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.070148 10 C s 51 3.934991 2 C s
192 -3.938234 7 C s 80 -3.615583 3 C s
283 -3.097534 10 C s 196 -2.895127 7 C s
47 2.847261 2 C s 284 -2.839763 10 C px
140 2.793127 5 C py 168 2.783774 6 C px
Vector 176 Occ=0.000000D+00 E= 1.346898D+00
MO Center= 8.6D-01, 1.2D+00, -3.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.162048 7 C s 279 -10.350219 10 C s
76 8.836746 3 C s 164 -7.795498 6 C px
135 7.680790 5 C px 134 -6.953983 5 C s
225 -6.980522 8 C s 196 -6.694633 7 C s
80 6.364319 3 C s 163 -5.325467 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358778D+00
MO Center= 9.0D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.495545 5 C s 250 -8.289221 9 C s
227 6.909877 8 C py 167 -6.551798 6 C s
80 -6.111259 3 C s 197 -6.126529 7 C px
168 -5.943803 6 C px 254 5.626868 9 C s
223 -5.061362 8 C py 138 -4.707793 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365835D+00
MO Center= 5.7D-01, 3.7D-01, 1.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.528423 7 C s 279 -7.453521 10 C s
227 7.276731 8 C py 167 -7.030467 6 C s
255 6.244150 9 C px 251 -6.201518 9 C px
168 -5.617341 6 C px 223 -5.634850 8 C py
47 -5.257140 2 C s 105 4.821420 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384286D+00
MO Center= 2.6D-01, 5.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.779709 3 C s 51 -13.044666 2 C s
225 11.784966 8 C s 134 -11.301401 5 C s
135 9.732243 5 C px 168 -8.951980 6 C px
163 -8.835262 6 C s 77 8.061604 3 C px
221 6.355686 8 C s 192 -5.702370 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396133D+00
MO Center= -4.3D-01, 7.2D-02, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.981492 2 C s 82 5.074936 3 C py
250 -4.780255 9 C s 280 4.750809 10 C px
163 4.711950 6 C s 135 -4.272697 5 C px
78 4.083742 3 C py 136 -3.865048 5 C py
81 3.473204 3 C px 134 3.459253 5 C s
Vector 181 Occ=0.000000D+00 E= 1.402038D+00
MO Center= -2.4D-01, 6.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.287644 3 C s 254 6.061191 9 C s
196 -5.693571 7 C s 136 -5.596696 5 C py
47 5.567520 2 C s 81 -5.547155 3 C px
51 -5.344508 2 C s 167 5.270374 6 C s
163 4.803599 6 C s 78 4.178831 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420042D+00
MO Center= 4.0D-01, 1.1D-02, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.963636 2 C s 192 -5.458826 7 C s
134 -5.314817 5 C s 77 3.116366 3 C px
135 2.878862 5 C px 225 2.841878 8 C s
138 2.514957 5 C s 283 -2.468972 10 C s
6 -2.431240 1 Cl s 254 -2.440961 9 C s
Vector 183 Occ=0.000000D+00 E= 1.438961D+00
MO Center= 1.1D+00, 8.1D-02, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.519907 9 C s 280 -7.422594 10 C px
251 -6.287211 9 C px 196 5.351862 7 C s
279 -4.803460 10 C s 225 -4.676693 8 C s
136 4.156023 5 C py 138 -3.605212 5 C s
168 -3.507192 6 C px 283 3.352074 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456470D+00
MO Center= 6.6D-01, 4.0D-01, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.325792 5 C s 279 -10.485159 10 C s
163 -9.169617 6 C s 105 -9.024289 4 O s
76 8.431820 3 C s 168 -5.005084 6 C px
283 4.859300 10 C s 80 -4.708585 3 C s
280 -4.690419 10 C px 221 4.605379 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464889D+00
MO Center= -5.7D-02, -1.6D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.285777 3 C s 254 -8.009871 9 C s
250 7.457349 9 C s 284 7.258784 10 C px
192 6.306115 7 C s 280 -6.019311 10 C px
225 -5.400515 8 C s 255 5.419862 9 C px
139 5.129765 5 C px 167 -4.835305 6 C s
Vector 186 Occ=0.000000D+00 E= 1.469918D+00
MO Center= 1.0D+00, 1.5D-01, -2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.806595 10 C s 134 -10.587579 5 C s
254 -7.944445 9 C s 225 7.163037 8 C s
80 6.328744 3 C s 163 -6.079801 6 C s
139 6.034400 5 C px 283 -5.496484 10 C s
192 4.803766 7 C s 138 4.529872 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485814D+00
MO Center= 9.8D-01, 5.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.815954 10 C s 225 7.404164 8 C s
250 -6.651468 9 C s 134 -6.190610 5 C s
136 5.122336 5 C py 283 -5.143710 10 C s
76 -4.833378 3 C s 256 -4.701004 9 C py
51 4.579446 2 C s 196 -4.343169 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498412D+00
MO Center= 1.1D+00, 1.2D-01, -8.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.687438 7 C s 225 -7.360332 8 C s
76 6.845456 3 C s 250 -6.249413 9 C s
284 6.038457 10 C px 51 5.533075 2 C s
105 4.876695 4 O s 77 4.710536 3 C px
279 4.164972 10 C s 254 -4.077533 9 C s
Vector 189 Occ=0.000000D+00 E= 1.504423D+00
MO Center= 9.5D-01, -3.5D-01, -4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.052588 10 C s 250 -8.785623 9 C s
134 -7.365973 5 C s 80 -7.297058 3 C s
192 7.142703 7 C s 76 6.197536 3 C s
275 -4.670333 10 C s 254 4.509325 9 C s
138 -4.180915 5 C s 47 3.946413 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509375D+00
MO Center= 1.4D+00, 7.5D-01, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.444003 9 C s 192 -7.734313 7 C s
221 -6.090961 8 C s 223 5.249702 8 C py
279 4.323559 10 C s 252 4.107564 9 C py
134 3.224826 5 C s 196 3.163233 7 C s
227 -2.916381 8 C py 283 -2.625510 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516284D+00
MO Center= 1.2D+00, 1.5D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.150263 5 C s 250 -10.658859 9 C s
80 -9.715001 3 C s 139 -8.336282 5 C px
254 8.067759 9 C s 280 7.942216 10 C px
279 6.391032 10 C s 251 6.181803 9 C px
285 4.620090 10 C py 76 -4.525732 3 C s
Vector 192 Occ=0.000000D+00 E= 1.525183D+00
MO Center= 1.3D+00, 5.3D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.792674 9 C s 221 -11.834381 8 C s
163 10.269160 6 C s 252 8.177090 9 C py
136 -7.654136 5 C py 223 7.461133 8 C py
76 7.110356 3 C s 227 -7.088118 8 C py
283 -6.885417 10 C s 255 -6.648252 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545122D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.570985 8 C s 250 7.003250 9 C s
139 6.659983 5 C px 134 -6.277004 5 C s
167 -5.832859 6 C s 51 5.059282 2 C s
221 -4.882845 8 C s 227 3.898137 8 C py
82 3.706822 3 C py 223 -3.711510 8 C py
Vector 194 Occ=0.000000D+00 E= 1.547186D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.354175 5 C s 192 -7.828791 7 C s
80 6.195404 3 C s 163 -6.111373 6 C s
255 5.934769 9 C px 225 -4.762164 8 C s
221 4.732311 8 C s 51 -4.283099 2 C s
283 4.165563 10 C s 222 -3.786728 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561983D+00
MO Center= 4.2D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.420948 5 C py 163 -6.896617 6 C s
165 6.351609 6 C py 164 6.255756 6 C px
196 6.212396 7 C s 135 6.165400 5 C px
51 5.885633 2 C s 134 5.885450 5 C s
167 -5.855132 6 C s 105 5.632491 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574791D+00
MO Center= 1.3D+00, 3.5D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.776599 10 C s 136 6.547578 5 C py
221 6.483326 8 C s 192 -6.142782 7 C s
250 -5.642903 9 C s 252 -4.333073 9 C py
164 3.774942 6 C px 223 -3.613136 8 C py
281 3.359455 10 C py 255 3.203450 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581257D+00
MO Center= 1.3D+00, 5.8D-02, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.681336 8 C s 80 -9.156848 3 C s
254 7.649006 9 C s 138 -6.796482 5 C s
169 -6.425559 6 C py 196 6.080138 7 C s
192 -5.321063 7 C s 197 -4.993693 7 C px
139 -4.944111 5 C px 227 4.566625 8 C py
Vector 198 Occ=0.000000D+00 E= 1.599581D+00
MO Center= -5.7D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.228701 2 C s 283 -7.102529 10 C s
225 6.467019 8 C s 254 -6.298066 9 C s
196 6.085755 7 C s 250 -5.363328 9 C s
136 -5.317527 5 C py 280 5.118835 10 C px
227 -4.816867 8 C py 221 -4.682097 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626890D+00
MO Center= 1.5D-01, 4.7D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.898284 5 C py 279 8.918634 10 C s
163 -8.459095 6 C s 192 7.887657 7 C s
168 -6.784486 6 C px 281 6.736125 10 C py
196 6.674484 7 C s 76 6.394949 3 C s
165 5.339704 6 C py 254 -4.682312 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635593D+00
MO Center= 1.1D+00, 4.2D-01, -8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.508099 7 C s 134 13.094952 5 C s
279 -11.580574 10 C s 163 -10.179475 6 C s
221 -9.946581 8 C s 250 9.889252 9 C s
47 -6.707091 2 C s 281 -5.043203 10 C py
136 -4.536613 5 C py 222 4.492439 8 C px
Vector 201 Occ=0.000000D+00 E= 1.656116D+00
MO Center= 9.7D-02, 6.7D-02, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.105967 8 C s 47 8.801032 2 C s
163 -6.741882 6 C s 168 -6.493146 6 C px
51 -6.070462 2 C s 134 5.205568 5 C s
165 4.882022 6 C py 136 4.754946 5 C py
135 4.035008 5 C px 43 -4.008654 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675445D+00
MO Center= -1.7D-01, -2.2D-01, 7.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.685283 2 C s 134 16.587778 5 C s
80 -16.432566 3 C s 279 -15.330973 10 C s
254 11.699624 9 C s 76 -11.097536 3 C s
47 9.607014 2 C s 163 -8.531514 6 C s
138 -8.314049 5 C s 284 -7.068118 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688263D+00
MO Center= 1.4D+00, 3.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.535423 8 C s 196 -15.735976 7 C s
221 -11.742931 8 C s 138 8.222677 5 C s
192 7.850089 7 C s 283 -7.687072 10 C s
226 -7.216982 8 C px 134 -6.618415 5 C s
250 6.198536 9 C s 284 -5.735215 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695753D+00
MO Center= 1.9D+00, 5.2D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.928742 8 C s 221 -17.418718 8 C s
192 16.149291 7 C s 250 14.735530 9 C s
196 -14.472310 7 C s 279 -12.663269 10 C s
138 11.020417 5 C s 283 -9.939179 10 C s
51 -9.305586 2 C s 163 -9.177909 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704168D+00
MO Center= 1.1D+00, 8.4D-01, 1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.350773 9 C s 163 18.990935 6 C s
51 18.538588 2 C s 139 14.214858 5 C px
192 -12.595634 7 C s 196 11.395972 7 C s
225 10.605293 8 C s 140 -9.973590 5 C py
283 -9.705589 10 C s 167 -9.388558 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708676D+00
MO Center= 8.4D-01, -5.9D-01, 2.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.659025 7 C s 279 -16.857003 10 C s
51 -13.991764 2 C s 250 13.032290 9 C s
134 9.534942 5 C s 254 -8.598460 9 C s
163 -8.087133 6 C s 140 -7.917144 5 C py
168 -7.213556 6 C px 221 -5.932385 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746652D+00
MO Center= 1.5D-02, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.963229 7 C s 76 7.820182 3 C s
134 -7.843007 5 C s 138 -6.827923 5 C s
47 -6.579231 2 C s 163 6.260075 6 C s
72 -4.300457 3 C s 225 -4.171401 8 C s
139 -4.112788 5 C px 80 -4.068821 3 C s
Vector 208 Occ=0.000000D+00 E= 1.780294D+00
MO Center= 6.7D-01, 5.1D-01, 8.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.646423 2 C s 80 4.636230 3 C s
135 3.992623 5 C px 138 3.733828 5 C s
225 3.718718 8 C s 76 3.262368 3 C s
254 -2.836468 9 C s 285 -2.604536 10 C py
78 2.517342 3 C py 139 2.515061 5 C px
Vector 209 Occ=0.000000D+00 E= 1.815074D+00
MO Center= -7.4D-01, 3.2D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.952733 2 C s 51 -9.906107 2 C s
168 -7.254805 6 C px 135 5.857211 5 C px
77 5.745577 3 C px 80 5.083262 3 C s
134 -4.806849 5 C s 140 -4.681623 5 C py
225 4.633036 8 C s 255 4.509866 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852228D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.057904 6 C px 227 -8.400423 8 C py
167 7.769086 6 C s 197 7.315606 7 C px
134 -6.276543 5 C s 255 -5.843668 9 C px
51 5.353518 2 C s 165 -5.242497 6 C py
140 5.165199 5 C py 136 -5.061731 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870630D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.692751 5 C s 250 7.461357 9 C s
279 -7.259853 10 C s 163 -6.383580 6 C s
281 -5.052952 10 C py 76 -4.538983 3 C s
6 3.766193 1 Cl s 330 3.410763 14 H s
221 -3.064360 8 C s 168 2.749443 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894724D+00
MO Center= 2.0D-01, -2.8D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.390411 1 Cl s 227 5.899900 8 C py
197 -4.588675 7 C px 283 4.560489 10 C s
255 4.442730 9 C px 47 -3.851564 2 C s
168 -3.682847 6 C px 284 3.686638 10 C px
167 -3.279158 6 C s 169 -3.249231 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919987D+00
MO Center= -7.3D-01, -1.3D-01, -7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.126215 1 Cl s 225 -4.355328 8 C s
47 -3.725447 2 C s 22 -3.401108 1 Cl s
37 -3.257509 1 Cl dzz 139 -3.146447 5 C px
32 -3.117760 1 Cl dxx 35 -3.108220 1 Cl dyy
135 -2.811615 5 C px 167 2.485605 6 C s
Vector 214 Occ=0.000000D+00 E= 1.947379D+00
MO Center= 4.6D-01, 6.9D-01, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.448774 6 C s 227 -4.158943 8 C py
197 3.985536 7 C px 284 -3.366578 10 C px
255 -3.284326 9 C px 283 -3.255467 10 C s
340 3.203641 15 H s 51 -3.179283 2 C s
169 3.166516 6 C py 138 2.977554 5 C s
Vector 215 Occ=0.000000D+00 E= 1.969978D+00
MO Center= -5.9D-01, 3.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.252641 1 Cl s 279 7.194218 10 C s
250 -4.492636 9 C s 136 4.395934 5 C py
281 2.999746 10 C py 135 -2.831192 5 C px
47 -2.752377 2 C s 254 2.251801 9 C s
35 -2.240204 1 Cl dyy 22 -2.225404 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054060D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.983377 2 C s 6 -6.137598 1 Cl s
43 -4.602986 2 C s 90 3.860085 3 C dxx
105 -3.607902 4 O s 72 2.881066 3 C s
64 -2.806320 2 C dyy 148 -2.734700 5 C dxx
66 -2.655641 2 C dzz 22 2.637999 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.126981D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.215192 8 C s 135 4.242344 5 C px
223 -4.254900 8 C py 251 -3.950107 9 C px
280 -3.282673 10 C px 279 -3.208158 10 C s
294 3.199402 10 C dxy 136 3.176675 5 C py
252 -3.033428 9 C py 165 2.911358 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151364D+00
MO Center= 2.0D+00, 2.1D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.828228 9 C s 279 -4.825933 10 C s
265 4.293904 9 C dxy 294 3.671879 10 C dxy
236 3.608739 8 C dxy 51 3.581829 2 C s
223 3.095512 8 C py 136 -2.405390 5 C py
254 2.414692 9 C s 196 -2.290502 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188498D+00
MO Center= 5.4D-01, 1.2D+00, -1.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.841581 7 C s 134 -3.239812 5 C s
207 -2.940026 7 C dxy 135 2.802222 5 C px
51 2.780629 2 C s 151 -2.573715 5 C dyy
225 -2.572491 8 C s 164 -2.446950 6 C px
238 -2.007038 8 C dyy 254 -2.012255 9 C s
Vector 220 Occ=0.000000D+00 E= 2.200434D+00
MO Center= 8.9D-01, 9.4D-01, -6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.304952 8 C dyy 265 -4.635732 9 C dxy
207 4.079814 7 C dxy 279 4.039515 10 C s
178 3.959076 6 C dxy 294 -3.715937 10 C dxy
136 3.405140 5 C py 206 -3.317802 7 C dxx
130 -3.174544 5 C s 47 -3.088627 2 C s
Vector 221 Occ=0.000000D+00 E= 2.239807D+00
MO Center= 3.2D-01, 7.2D-01, 7.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.687399 3 C s 275 -5.420186 10 C s
134 -5.054938 5 C s 151 4.761729 5 C dyy
177 -4.539103 6 C dxx 130 4.144354 5 C s
149 -4.127022 5 C dxy 296 -3.622122 10 C dyy
196 -3.506806 7 C s 188 3.430445 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295782D+00
MO Center= -1.5D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.705045 16 H s 149 4.282969 5 C dxy
91 3.993042 3 C dxy 246 4.012814 9 C s
296 -3.937768 10 C dyy 293 -3.894837 10 C dxx
76 3.550503 3 C s 148 3.560185 5 C dxx
275 -3.527424 10 C s 267 3.419731 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396328D+00
MO Center= 3.3D-01, 3.8D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.335662 10 C dxy 350 -6.328737 16 H s
178 -5.040406 6 C dxy 148 -4.933311 5 C dxx
254 -4.731066 9 C s 296 4.631523 10 C dyy
284 4.512501 10 C px 320 -4.151024 13 H s
151 4.020748 5 C dyy 225 -4.036106 8 C s
Vector 224 Occ=0.000000D+00 E= 2.423624D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.619192 9 C s 51 -2.193329 2 C s
196 2.183885 7 C s 320 1.812405 13 H s
330 -1.797357 14 H s 235 1.785095 8 C dxx
17 1.652919 1 Cl py 148 1.655343 5 C dxx
77 -1.637390 3 C px 178 1.574677 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455478D+00
MO Center= -2.0D+00, -1.5D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.344974 7 C s 225 -2.328409 8 C s
140 -2.168132 5 C py 47 2.155412 2 C s
284 2.104861 10 C px 255 2.082360 9 C px
178 -1.875608 6 C dxy 283 1.831437 10 C s
51 -1.785500 2 C s 320 -1.732608 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471886D+00
MO Center= 1.3D+00, 2.5D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.654044 15 H s 265 10.033880 9 C dxy
350 -8.515063 16 H s 294 8.185618 10 C dxy
267 -7.918712 9 C dyy 250 6.779757 9 C s
296 6.697984 10 C dyy 330 -6.521066 14 H s
235 6.301763 8 C dxx 246 -6.183147 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517200D+00
MO Center= -2.2D+00, -1.5D+00, -5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.515771 3 C s 51 5.441537 2 C s
134 3.962452 5 C s 225 -2.910062 8 C s
81 2.469975 3 C px 47 2.216123 2 C s
168 2.153877 6 C px 82 2.093045 3 C py
196 -1.785487 7 C s 139 1.639794 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552336D+00
MO Center= -2.3D+00, -1.6D+00, -9.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.697060 3 C s 284 6.536620 10 C px
283 4.507502 10 C s 225 -4.425947 8 C s
254 -4.386932 9 C s 168 -4.363868 6 C px
255 4.082450 9 C px 279 4.065506 10 C s
196 3.861647 7 C s 47 -3.690995 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564483D+00
MO Center= -2.1D+00, -1.6D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.946565 2 C s 50 -1.715471 2 C pz
151 1.482058 5 C dyy 265 1.442740 9 C dxy
294 1.328947 10 C dxy 16 -1.243035 1 Cl px
225 1.229292 8 C s 78 1.218353 3 C py
105 1.222831 4 O s 17 -1.159519 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636724D+00
MO Center= -1.6D+00, -5.3D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.486877 2 C s 149 -3.668145 5 C dxy
196 -3.194579 7 C s 250 -3.183579 9 C s
91 -3.083399 3 C dxy 82 2.987282 3 C py
81 2.928735 3 C px 134 2.522370 5 C s
296 -2.482095 10 C dyy 168 2.416615 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647752D+00
MO Center= -2.1D+00, -1.3D+00, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.663921 3 C s 284 3.920881 10 C px
105 3.867518 4 O s 254 -3.799159 9 C s
51 -3.772407 2 C s 255 3.494894 9 C px
285 -3.100876 10 C py 227 2.644475 8 C py
283 2.630010 10 C s 78 -2.600795 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675267D+00
MO Center= -1.4D+00, -3.3D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.145247 10 C s 196 4.213765 7 C s
149 -4.037353 5 C dxy 51 3.689557 2 C s
91 -3.600870 3 C dxy 138 -3.457236 5 C s
296 -3.386875 10 C dyy 250 -3.320363 9 C s
350 3.313107 16 H s 275 -3.271442 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732558D+00
MO Center= -1.6D+00, 8.5D-01, 2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.600326 4 O s 78 -5.642876 3 C py
107 -4.478765 4 O py 47 -4.397669 2 C s
134 -4.369672 5 C s 51 -4.059387 2 C s
91 3.672404 3 C dxy 109 3.616345 4 O s
77 3.349368 3 C px 72 -3.140168 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801709D+00
MO Center= -1.0D+00, -8.2D-01, 7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.961734 1 Cl s 105 -3.206538 4 O s
225 2.729897 8 C s 51 -2.704392 2 C s
134 2.574134 5 C s 196 -2.056619 7 C s
279 -1.609225 10 C s 78 1.575104 3 C py
22 1.470370 1 Cl s 138 1.413575 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819155D+00
MO Center= 8.2D-01, -9.3D-02, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.214240 1 Cl s 51 -3.087851 2 C s
80 2.628071 3 C s 138 2.222908 5 C s
139 2.092453 5 C px 250 2.063261 9 C s
254 -1.920183 9 C s 47 -1.902906 2 C s
196 -1.816018 7 C s 279 -1.677850 10 C s
Vector 236 Occ=0.000000D+00 E= 2.915804D+00
MO Center= -1.9D-01, -4.8D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.013209 3 C s 47 3.027603 2 C s
300 -2.861594 11 H s 196 -2.698626 7 C s
285 -2.569619 10 C py 76 -2.230223 3 C s
256 2.127002 9 C py 284 2.014798 10 C px
138 1.902113 5 C s 255 1.876255 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964929D+00
MO Center= 2.2D+00, 2.5D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.156815 8 C pz 279 1.016042 10 C s
196 -0.885317 7 C s 216 -0.882705 8 C pz
352 -0.869682 16 H s 302 0.845828 11 H s
76 -0.828746 3 C s 135 -0.774046 5 C px
278 -0.759304 10 C pz 168 0.710579 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972384D+00
MO Center= 1.9D+00, 5.4D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.384120 2 C s 139 2.594624 5 C px
254 -2.381124 9 C s 82 2.064400 3 C py
81 1.707222 3 C px 283 -1.646599 10 C s
279 -1.637555 10 C s 83 -1.357868 3 C pz
135 1.348244 5 C px 227 -1.334607 8 C py
Vector 239 Occ=0.000000D+00 E= 2.987042D+00
MO Center= -1.7D-01, -3.9D-01, 4.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.331673 9 C s 51 3.922030 2 C s
310 3.918454 12 H s 80 -3.478917 3 C s
340 3.371743 15 H s 134 2.700656 5 C s
77 -2.521233 3 C px 284 -2.241831 10 C px
135 -2.095245 5 C px 48 2.076398 2 C px
Vector 240 Occ=0.000000D+00 E= 3.011439D+00
MO Center= 1.7D+00, 6.6D-02, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.865241 2 C s 254 -3.615125 9 C s
340 -3.091357 15 H s 330 -2.598580 14 H s
310 2.552864 12 H s 196 2.325707 7 C s
139 2.261761 5 C px 250 -1.993599 9 C s
252 -1.952882 9 C py 167 -1.679226 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034809D+00
MO Center= 7.0D-01, 2.5D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.078254 2 C s 310 -2.468721 12 H s
81 1.984959 3 C px 139 1.661487 5 C px
163 1.562274 6 C s 135 -1.384939 5 C px
43 1.368955 2 C s 168 1.375621 6 C px
254 -1.248793 9 C s 83 -1.211862 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060197D+00
MO Center= 8.9D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.217214 2 C s 300 -3.900110 11 H s
76 -3.321331 3 C s 78 2.590330 3 C py
163 2.358083 6 C s 135 -2.114461 5 C px
48 1.847887 2 C px 350 1.707960 16 H s
136 -1.477514 5 C py 77 -1.465747 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091859D+00
MO Center= -8.9D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.588037 2 C s 279 2.506189 10 C s
47 -2.299272 2 C s 196 -2.064501 7 C s
134 -1.950578 5 C s 76 1.782468 3 C s
250 -1.752314 9 C s 78 -1.620287 3 C py
310 1.517100 12 H s 254 1.156511 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134046D+00
MO Center= 6.8D-01, 9.5D-01, 1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.803835 13 H s 350 -4.232512 16 H s
163 3.792782 6 C s 281 -3.382672 10 C py
159 -3.198547 6 C s 279 -3.162214 10 C s
196 3.099320 7 C s 250 3.039682 9 C s
165 -2.692257 6 C py 192 -2.519390 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149389D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.628506 5 C s 330 3.640449 14 H s
225 3.372488 8 C s 51 3.190279 2 C s
283 -3.203600 10 C s 76 -3.001768 3 C s
222 -3.015320 8 C px 163 -2.658484 6 C s
47 2.533445 2 C s 221 2.353956 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196100D+00
MO Center= 1.2D+00, 1.6D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.082366 2 C s 167 -3.867851 6 C s
135 3.735359 5 C px 47 3.552967 2 C s
221 3.484680 8 C s 139 3.442703 5 C px
254 -3.430059 9 C s 279 -3.187543 10 C s
196 3.099912 7 C s 105 -3.070354 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228384D+00
MO Center= 4.6D-01, 3.1D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.549480 3 C s 225 2.512500 8 C s
284 -2.424527 10 C px 167 1.848215 6 C s
283 -1.823891 10 C s 81 -1.811668 3 C px
149 1.646469 5 C dxy 227 -1.610919 8 C py
255 -1.525106 9 C px 80 -1.474147 3 C s
Vector 248 Occ=0.000000D+00 E= 3.247979D+00
MO Center= 1.2D+00, 2.5D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.965038 2 C s 47 1.810691 2 C s
300 -1.630073 11 H s 284 -1.505518 10 C px
221 1.452562 8 C s 196 -1.405030 7 C s
168 1.244582 6 C px 80 -1.193682 3 C s
197 1.065548 7 C px 255 -1.020035 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270636D+00
MO Center= 6.9D-01, 6.3D-01, 4.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.496218 6 C s 168 3.185555 6 C px
196 -3.092478 7 C s 254 2.907279 9 C s
105 -2.613274 4 O s 284 -2.581882 10 C px
140 2.316992 5 C py 350 -2.082619 16 H s
296 1.895632 10 C dyy 255 -1.861833 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279964D+00
MO Center= 1.6D+00, 6.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.251216 6 C px 196 -2.141660 7 C s
51 1.714901 2 C s 254 1.595687 9 C s
140 1.301566 5 C py 167 1.251140 6 C s
284 -1.168799 10 C px 197 1.125283 7 C px
300 -1.052909 11 H s 255 -1.017493 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303672D+00
MO Center= 3.2D-02, 7.0D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.356499 4 O s 167 -2.740975 6 C s
80 2.693350 3 C s 254 -2.442234 9 C s
279 2.439261 10 C s 168 -2.402967 6 C px
140 -2.369311 5 C py 221 2.161618 8 C s
109 -2.036779 4 O s 227 2.035914 8 C py
Vector 252 Occ=0.000000D+00 E= 3.336339D+00
MO Center= -3.3D-01, -8.4D-02, 5.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.853722 2 C s 310 2.557050 12 H s
51 2.526104 2 C s 225 2.392779 8 C s
48 2.265607 2 C px 139 1.991710 5 C px
167 -1.919919 6 C s 105 -1.706493 4 O s
300 -1.688665 11 H s 82 1.588205 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339873D+00
MO Center= 1.4D-01, 3.3D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.998334 4 O s 80 5.681369 3 C s
134 -3.244909 5 C s 284 2.984440 10 C px
254 -2.872179 9 C s 250 2.688953 9 C s
225 -2.474435 8 C s 47 -2.334123 2 C s
255 2.230419 9 C px 78 -2.168444 3 C py
Vector 254 Occ=0.000000D+00 E= 3.364991D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.300607 4 O s 51 4.542589 2 C s
134 3.921078 5 C s 279 -3.711763 10 C s
80 3.360290 3 C s 221 -3.028420 8 C s
163 -2.473919 6 C s 252 2.438952 9 C py
250 2.409156 9 C s 281 -2.323212 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383672D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.852130 5 C s 221 -6.553006 8 C s
279 -6.330156 10 C s 250 6.043344 9 C s
225 4.836511 8 C s 163 -4.664813 6 C s
281 -4.172262 10 C py 252 3.631300 9 C py
283 -3.313756 10 C s 135 3.142746 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419553D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.459822 9 C s 105 -3.322446 4 O s
320 2.313889 13 H s 164 2.213273 6 C px
47 2.185110 2 C s 78 2.144159 3 C py
280 -2.025779 10 C px 279 -1.907609 10 C s
300 -1.915310 11 H s 169 -1.767237 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437883D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.502004 5 C s 300 -3.123590 11 H s
47 -3.003630 2 C s 43 2.492969 2 C s
225 2.164198 8 C s 51 -2.097942 2 C s
62 -1.920135 2 C dxy 105 -1.904939 4 O s
310 -1.744605 12 H s 283 -1.685759 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462829D+00
MO Center= 1.5D+00, 3.3D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.051395 9 C s 76 -2.264782 3 C s
134 1.803178 5 C s 80 -1.786677 3 C s
283 -1.509568 10 C s 285 1.439625 10 C py
139 -1.373896 5 C px 246 -1.270968 9 C s
256 -1.265774 9 C py 284 -1.196594 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467514D+00
MO Center= 1.8D+00, 1.4D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.516440 9 C s 196 2.175607 7 C s
139 -1.875795 5 C px 80 -1.824109 3 C s
135 -1.752507 5 C px 246 -1.741158 9 C s
138 -1.683079 5 C s 136 1.529026 5 C py
76 -1.391972 3 C s 330 -1.385163 14 H s
Vector 260 Occ=0.000000D+00 E= 3.483921D+00
MO Center= 1.1D+00, 2.0D-01, -4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.882645 5 C px 255 1.857507 9 C px
167 -1.633145 6 C s 139 1.551829 5 C px
226 -1.528711 8 C px 196 -1.422678 7 C s
264 1.389911 9 C dxx 80 1.347895 3 C s
227 1.316860 8 C py 281 -1.311541 10 C py
Vector 261 Occ=0.000000D+00 E= 3.489818D+00
MO Center= 1.1D+00, 4.6D-01, -6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.615694 8 C s 51 2.281211 2 C s
134 -2.252933 5 C s 105 -1.758910 4 O s
225 -1.628462 8 C s 340 -1.450627 15 H s
47 1.348026 2 C s 78 1.219532 3 C py
279 1.095940 10 C s 22 -1.045784 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499347D+00
MO Center= -6.8D-01, -5.1D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.122958 5 C s 250 3.465331 9 C s
51 -3.349474 2 C s 76 2.548085 3 C s
225 2.471006 8 C s 105 -2.446280 4 O s
135 2.431706 5 C px 163 -2.434555 6 C s
279 -2.289614 10 C s 281 -2.163340 10 C py
Vector 263 Occ=0.000000D+00 E= 3.509898D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.037883 9 C s 51 2.374797 2 C s
47 2.092733 2 C s 76 -2.060693 3 C s
251 -1.640150 9 C px 330 -1.565247 14 H s
80 -1.505569 3 C s 164 1.465260 6 C px
246 -1.438951 9 C s 222 1.368340 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541736D+00
MO Center= 6.0D-01, 4.3D-01, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.284392 9 C s 163 -2.477720 6 C s
76 2.378409 3 C s 80 -2.341318 3 C s
225 2.088489 8 C s 284 -1.974265 10 C px
105 -1.889076 4 O s 279 -1.867733 10 C s
280 -1.568576 10 C px 136 1.258648 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558653D+00
MO Center= 1.3D+00, 4.3D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.606562 6 C s 250 -3.967194 9 C s
279 3.593731 10 C s 138 -2.882095 5 C s
281 2.642722 10 C py 225 -2.336393 8 C s
135 -2.268895 5 C px 192 -1.974016 7 C s
254 1.956812 9 C s 196 1.928770 7 C s
Vector 266 Occ=0.000000D+00 E= 3.561145D+00
MO Center= 5.2D-01, 2.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.229398 5 C s 76 -2.154075 3 C s
78 2.151783 3 C py 80 2.091085 3 C s
279 -1.961771 10 C s 136 -1.891039 5 C py
281 -1.838440 10 C py 254 -1.518467 9 C s
285 -1.454421 10 C py 47 1.438734 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586601D+00
MO Center= 1.1D-01, 3.4D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.966728 5 C s 51 2.579825 2 C s
78 2.110303 3 C py 136 -1.731708 5 C py
275 -1.679276 10 C s 192 -1.564440 7 C s
350 1.344400 16 H s 296 -1.319771 10 C dyy
76 -1.300902 3 C s 62 1.271534 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599060D+00
MO Center= 1.0D+00, 1.2D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.877020 8 C s 279 3.693453 10 C s
134 3.662036 5 C s 221 -3.498444 8 C s
192 -2.724352 7 C s 256 2.656782 9 C py
252 2.232283 9 C py 149 -2.084941 5 C dxy
285 -2.025943 10 C py 164 1.904487 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619914D+00
MO Center= 9.1D-01, 2.2D-01, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.354534 10 C s 134 -5.821616 5 C s
250 -4.925364 9 C s 275 -3.254509 10 C s
281 3.247550 10 C py 221 3.038938 8 C s
136 2.596821 5 C py 252 -2.507265 9 C py
340 -2.233684 15 H s 246 2.104649 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647566D+00
MO Center= 1.1D+00, 4.6D-01, -8.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.044095 3 C s 221 6.015537 8 C s
192 -4.825431 7 C s 168 -4.068256 6 C px
254 -3.923591 9 C s 340 -3.512858 15 H s
135 3.444688 5 C px 252 -3.406826 9 C py
136 3.342158 5 C py 139 3.030712 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659079D+00
MO Center= 1.9D-01, 6.2D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.534753 2 C s 250 -1.386334 9 C s
79 -1.336571 3 C pz 94 1.313672 3 C dyz
167 -1.267314 6 C s 49 1.249083 2 C py
81 1.163004 3 C px 310 -1.161455 12 H s
64 1.127368 2 C dyy 284 1.124939 10 C px
Vector 272 Occ=0.000000D+00 E= 3.663895D+00
MO Center= 4.5D-01, -2.2D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.638061 10 C s 134 -4.308625 5 C s
250 -3.901470 9 C s 221 3.514172 8 C s
105 3.408879 4 O s 136 3.052737 5 C py
192 -2.967143 7 C s 254 -2.952452 9 C s
78 -2.617266 3 C py 139 2.455325 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671282D+00
MO Center= -3.0D-01, -2.6D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.691269 9 C s 47 -5.886260 2 C s
279 -5.331559 10 C s 221 -4.199410 8 C s
51 4.149679 2 C s 192 4.134125 7 C s
80 -3.597571 3 C s 134 3.603755 5 C s
254 3.113270 9 C s 196 -2.855811 7 C s
Vector 274 Occ=0.000000D+00 E= 3.677953D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.288747 9 C s 134 -5.158502 5 C s
80 4.947133 3 C s 139 4.120714 5 C px
138 3.288231 5 C s 225 3.236741 8 C s
163 2.693221 6 C s 283 -2.561862 10 C s
192 -2.473927 7 C s 164 -2.082060 6 C px
Vector 275 Occ=0.000000D+00 E= 3.694668D+00
MO Center= 5.1D-01, 3.0D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.242304 3 C s 250 5.059838 9 C s
279 -4.155093 10 C s 135 4.058540 5 C px
221 -3.359711 8 C s 163 -3.041465 6 C s
51 -2.747354 2 C s 280 -2.747575 10 C px
251 -2.113066 9 C px 77 1.819814 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731179D+00
MO Center= 1.5D+00, 5.7D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.811531 10 C s 47 -3.562135 2 C s
80 -3.039637 3 C s 136 2.775786 5 C py
138 -2.457608 5 C s 78 -2.438548 3 C py
134 -2.303852 5 C s 192 -2.244558 7 C s
135 -1.827068 5 C px 196 1.768889 7 C s
Vector 277 Occ=0.000000D+00 E= 3.735391D+00
MO Center= 1.1D+00, 7.4D-02, -6.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.805009 10 C s 136 5.236411 5 C py
134 -3.871093 5 C s 78 -3.450249 3 C py
105 2.960016 4 O s 47 -2.773234 2 C s
149 -2.353360 5 C dxy 163 -2.287016 6 C s
294 -1.703945 10 C dxy 164 1.639896 6 C px
Vector 278 Occ=0.000000D+00 E= 3.750939D+00
MO Center= 1.1D+00, 2.2D-01, -2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.909962 10 C s 136 1.735457 5 C py
254 1.684213 9 C s 80 -1.609378 3 C s
310 -1.478862 12 H s 139 -1.413071 5 C px
134 1.315601 5 C s 44 -1.179914 2 C px
192 -1.159058 7 C s 47 -1.132120 2 C s
Vector 279 Occ=0.000000D+00 E= 3.769191D+00
MO Center= 3.7D-01, 1.2D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.969972 10 C s 250 -4.531762 9 C s
51 4.071044 2 C s 192 -3.954787 7 C s
136 3.500122 5 C py 138 -3.389990 5 C s
135 -3.114096 5 C px 196 3.001466 7 C s
80 -2.775934 3 C s 281 2.720728 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774036D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.964556 6 C s 192 -3.368042 7 C s
221 2.054594 8 C s 136 -2.013325 5 C py
134 -1.805439 5 C s 250 -1.505308 9 C s
51 1.324722 2 C s 94 -1.267457 3 C dyz
76 1.169483 3 C s 152 1.103493 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806373D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.443817 7 C s 254 -3.680188 9 C s
196 2.974513 7 C s 221 -2.376571 8 C s
77 -2.335128 3 C px 163 -2.223599 6 C s
340 -2.068672 15 H s 267 2.054395 9 C dyy
135 -1.905365 5 C px 227 -1.902099 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818261D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.358542 7 C s 221 -4.136625 8 C s
279 -3.385823 10 C s 227 -2.983055 8 C py
250 2.972626 9 C s 255 -2.581600 9 C px
136 -2.489540 5 C py 196 2.500571 7 C s
76 -2.457618 3 C s 222 2.368755 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825751D+00
MO Center= 1.3D+00, 6.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.426197 6 C s 192 -7.161423 7 C s
250 -5.828877 9 C s 134 -5.609192 5 C s
221 4.763702 8 C s 136 -4.201598 5 C py
279 3.577978 10 C s 135 -3.383729 5 C px
165 -3.398127 6 C py 280 2.766176 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848186D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.950215 5 C s 192 6.673230 7 C s
221 -5.423037 8 C s 163 -5.161367 6 C s
227 3.662853 8 C py 279 -3.600043 10 C s
194 -3.081037 7 C py 223 -2.992163 8 C py
281 -2.991032 10 C py 168 -2.687659 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868836D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.133804 7 C s 163 -9.252335 6 C s
279 -9.216378 10 C s 221 -8.322594 8 C s
134 7.950996 5 C s 250 7.069656 9 C s
135 5.982823 5 C px 281 -4.272200 10 C py
194 -3.584481 7 C py 222 3.245234 8 C px
Vector 286 Occ=0.000000D+00 E= 3.874605D+00
MO Center= 3.0D-01, 4.7D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.912354 7 C s 279 -8.476002 10 C s
51 7.374530 2 C s 250 6.888092 9 C s
221 -5.628228 8 C s 225 -5.546757 8 C s
163 -5.288221 6 C s 134 4.515275 5 C s
135 4.082072 5 C px 164 -3.436420 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915679D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.400667 3 C s 221 -4.413245 8 C s
135 4.057162 5 C px 254 -3.767874 9 C s
192 3.620283 7 C s 250 3.436442 9 C s
163 -2.956654 6 C s 275 2.903592 10 C s
279 -2.884443 10 C s 77 2.787141 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928163D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.695215 8 C s 163 -3.559804 6 C s
135 3.467627 5 C px 192 3.051551 7 C s
196 3.029633 7 C s 51 2.980328 2 C s
254 -2.845199 9 C s 76 2.807972 3 C s
279 -2.779914 10 C s 250 2.644473 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950851D+00
MO Center= 9.6D-01, 5.4D-01, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.193286 7 C s 163 -4.131824 6 C s
254 -3.102316 9 C s 192 3.073763 7 C s
76 2.748564 3 C s 47 -2.389622 2 C s
236 -2.134376 8 C dxy 225 -2.112494 8 C s
105 2.039842 4 O s 340 2.037214 15 H s
Vector 290 Occ=0.000000D+00 E= 4.001077D+00
MO Center= 6.5D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.657935 10 C dyy 350 -4.214677 16 H s
135 -3.722661 5 C px 149 3.231731 5 C dxy
51 -3.096851 2 C s 225 -3.092992 8 C s
340 2.854439 15 H s 265 2.736961 9 C dxy
91 2.697911 3 C dxy 267 -2.478813 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019785D+00
MO Center= 9.2D-02, 3.1D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.018743 8 C s 168 -3.932280 6 C px
265 3.947586 9 C dxy 196 3.918750 7 C s
279 -3.769462 10 C s 294 3.676619 10 C dxy
135 3.593426 5 C px 350 -3.479393 16 H s
340 3.262742 15 H s 134 2.946050 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056202D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.408955 3 C px 105 2.229104 4 O s
254 -2.186674 9 C s 167 -2.025360 6 C s
135 2.012460 5 C px 139 1.967901 5 C px
80 1.915458 3 C s 255 1.538555 9 C px
284 1.519092 10 C px 81 1.431925 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102615D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.874075 3 C s 192 2.897064 7 C s
294 -2.803464 10 C dxy 265 -2.153069 9 C dxy
51 -1.857029 2 C s 254 -1.848686 9 C s
284 1.851007 10 C px 138 1.837535 5 C s
151 -1.802720 5 C dyy 163 -1.774281 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117083D+00
MO Center= 1.1D+00, 2.5D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.361051 9 C dxy 196 3.154117 7 C s
168 -2.566461 6 C px 294 2.532739 10 C dxy
254 -2.509681 9 C s 167 -2.307307 6 C s
284 2.150162 10 C px 178 -2.059876 6 C dxy
340 1.899733 15 H s 140 -1.872993 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124659D+00
MO Center= 1.3D+00, 3.3D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.473179 8 C py 168 -3.962926 6 C px
283 3.962874 10 C s 136 3.693749 5 C py
294 -3.543034 10 C dxy 149 3.330004 5 C dxy
197 -3.317809 7 C px 255 3.303155 9 C px
51 -3.136980 2 C s 284 3.100874 10 C px
Vector 296 Occ=0.000000D+00 E= 4.149963D+00
MO Center= 6.9D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.420632 9 C s 80 3.340709 3 C s
134 -2.987982 5 C s 76 2.831706 3 C s
51 -2.765159 2 C s 138 1.604091 5 C s
77 1.547850 3 C px 265 1.469243 9 C dxy
140 -1.438097 5 C py 284 1.355778 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158849D+00
MO Center= 2.0D+00, -4.1D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.792994 3 C s 76 1.776048 3 C s
254 -1.546929 9 C s 250 1.284940 9 C s
192 1.268307 7 C s 134 -1.204781 5 C s
51 -1.196739 2 C s 284 1.057834 10 C px
225 -0.998189 8 C s 163 -0.801422 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170649D+00
MO Center= 1.0D+00, 1.8D+00, 3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.846469 3 C s 254 -1.775693 9 C s
192 1.335029 7 C s 168 -1.295841 6 C px
221 -1.293605 8 C s 51 -1.277203 2 C s
76 1.268512 3 C s 139 1.199396 5 C px
135 1.048725 5 C px 225 1.047332 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190845D+00
MO Center= -5.3D-01, -1.2D-01, 7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.750507 5 C s 279 -5.786974 10 C s
51 4.517803 2 C s 76 -3.917620 3 C s
163 -2.628433 6 C s 281 -2.325922 10 C py
275 2.267160 10 C s 192 2.153662 7 C s
130 -2.072796 5 C s 221 -1.754532 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222823D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.466596 5 C s 279 -3.413626 10 C s
76 -2.610100 3 C s 192 2.341769 7 C s
275 1.898319 10 C s 130 -1.762891 5 C s
221 -1.739061 8 C s 250 1.615628 9 C s
91 1.600261 3 C dxy 136 -1.462892 5 C py
Vector 301 Occ=0.000000D+00 E= 4.234995D+00
MO Center= 1.4D+00, 5.1D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.941738 2 C s 196 -3.758091 7 C s
221 -3.648091 8 C s 330 -3.582352 14 H s
235 3.473460 8 C dxx 217 3.125206 8 C s
279 2.528609 10 C s 149 -2.491910 5 C dxy
225 2.129452 8 C s 168 1.999245 6 C px
Vector 302 Occ=0.000000D+00 E= 4.245610D+00
MO Center= 7.3D-01, -1.1D-01, 9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.130828 8 C s 192 4.762532 7 C s
250 4.443310 9 C s 225 3.758226 8 C s
340 3.711024 15 H s 246 -3.538457 9 C s
267 -3.179983 9 C dyy 51 -3.013675 2 C s
279 -2.702136 10 C s 217 2.453518 8 C s
Vector 303 Occ=0.000000D+00 E= 4.248935D+00
MO Center= 1.0D+00, 5.0D-01, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.411546 6 C s 149 3.292437 5 C dxy
254 -2.957427 9 C s 178 2.629258 6 C dxy
80 2.502415 3 C s 136 -2.514491 5 C py
320 2.502209 13 H s 265 -2.481498 9 C dxy
279 -2.281471 10 C s 134 -2.246194 5 C s
Vector 304 Occ=0.000000D+00 E= 4.272167D+00
MO Center= 7.0D-01, 7.5D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.454390 13 H s 163 3.066655 6 C s
180 -2.704578 6 C dyy 159 -2.649201 6 C s
51 2.538865 2 C s 148 2.519222 5 C dxx
76 -2.485929 3 C s 178 2.429210 6 C dxy
47 2.392807 2 C s 265 2.184067 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.290825D+00
MO Center= 9.0D-01, 1.7D-01, 5.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.417793 10 C s 134 7.940108 5 C s
250 6.051431 9 C s 163 -3.693693 6 C s
51 -3.606481 2 C s 130 -3.340159 5 C s
139 -2.941435 5 C px 296 2.793984 10 C dyy
148 -2.763679 5 C dxx 221 -2.605161 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333336D+00
MO Center= -7.7D-02, -5.0D-01, 6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.284451 10 C s 250 -3.837399 9 C s
47 2.639648 2 C s 221 2.588246 8 C s
51 2.545789 2 C s 254 2.494870 9 C s
225 -2.189459 8 C s 275 -2.185827 10 C s
296 -2.151193 10 C dyy 350 2.043396 16 H s
Vector 307 Occ=0.000000D+00 E= 4.350490D+00
MO Center= 1.5D+00, 4.2D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.196721 9 C s 279 -6.036392 10 C s
192 3.618666 7 C s 196 -3.409803 7 C s
148 3.220388 5 C dxx 221 -2.965859 8 C s
164 -2.800557 6 C px 320 2.563634 13 H s
251 -2.513011 9 C px 168 2.485077 6 C px
Vector 308 Occ=0.000000D+00 E= 4.367992D+00
MO Center= 9.7D-01, 1.9D-01, 4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.467469 8 C s 250 5.939815 9 C s
279 -4.936630 10 C s 196 -4.839105 7 C s
350 -4.672654 16 H s 192 4.626547 7 C s
275 4.174115 10 C s 296 3.844437 10 C dyy
159 3.695797 6 C s 246 -3.667757 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423294D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.451361 8 C s 250 -4.765055 9 C s
223 -4.516788 8 C py 252 -4.207146 9 C py
283 3.067758 10 C s 225 -3.008914 8 C s
227 2.974700 8 C py 265 2.971639 9 C dxy
281 2.944962 10 C py 255 2.883494 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487300D+00
MO Center= 1.5D+00, -2.9D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.712542 9 C s 196 3.599665 7 C s
246 -3.379855 9 C s 238 2.838681 8 C dyy
275 2.838338 10 C s 264 -2.719828 9 C dxx
254 -2.652781 9 C s 134 -2.618596 5 C s
280 -2.444993 10 C px 217 2.329151 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520446D+00
MO Center= 1.4D+00, 5.0D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.168942 5 C py 280 -6.050102 10 C px
223 -4.983081 8 C py 227 4.988711 8 C py
163 -4.622877 6 C s 164 4.364375 6 C px
168 -4.350540 6 C px 251 -4.337856 9 C px
165 4.235549 6 C py 197 -3.893603 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547596D+00
MO Center= 1.4D+00, 2.9D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.472047 10 C dxy 350 -6.466721 16 H s
265 5.924628 9 C dxy 340 5.780201 15 H s
196 -4.992317 7 C s 279 4.900433 10 C s
254 4.479284 9 C s 296 4.410635 10 C dyy
192 4.265691 7 C s 250 -3.607487 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627659D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.062931 5 C s 151 -5.559735 5 C dyy
340 5.229016 15 H s 246 -4.510089 9 C s
163 -4.266165 6 C s 267 -4.186460 9 C dyy
130 -4.136518 5 C s 275 4.063985 10 C s
178 3.978994 6 C dxy 293 3.905369 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709186D+00
MO Center= -1.9D+00, -1.5D+00, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.665731 1 Cl s 51 -6.375555 2 C s
5 6.122671 1 Cl s 32 -4.377378 1 Cl dxx
35 -4.341317 1 Cl dyy 37 -4.326376 1 Cl dzz
4 -3.578010 1 Cl s 26 -3.040655 1 Cl dxx
29 -3.047422 1 Cl dyy 31 -3.044995 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716972D+00
MO Center= 3.7D-01, 3.5D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.567180 3 C s 51 4.994341 2 C s
80 -4.678056 3 C s 178 4.007668 6 C dxy
330 -3.908396 14 H s 320 3.886593 13 H s
163 -3.756176 6 C s 254 3.748652 9 C s
148 3.726967 5 C dxx 225 -3.431471 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841853D+00
MO Center= 1.9D+00, -5.7D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.333401 5 C px 250 3.196978 9 C s
80 2.849601 3 C s 320 2.729609 13 H s
138 2.653659 5 C s 178 2.623509 6 C dxy
163 -2.266840 6 C s 254 -2.171410 9 C s
196 -1.936706 7 C s 225 1.795731 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864930D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.922837 2 C s 279 2.869923 10 C s
294 2.480661 10 C dxy 350 -2.369076 16 H s
167 -2.314737 6 C s 192 -2.187376 7 C s
330 2.148371 14 H s 163 2.021482 6 C s
22 -1.931309 1 Cl s 81 1.783988 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989866D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.715817 2 C s 134 -3.182512 5 C s
139 2.598881 5 C px 178 -2.607199 6 C dxy
151 2.446946 5 C dyy 254 -2.155819 9 C s
167 -2.062962 6 C s 225 2.041567 8 C s
279 1.973493 10 C s 221 1.852858 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111643D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.916511 5 C s 80 3.817960 3 C s
139 3.591141 5 C px 225 3.384758 8 C s
196 -3.294105 7 C s 254 -2.389702 9 C s
51 -2.148388 2 C s 131 -1.912363 5 C px
285 -1.574090 10 C py 169 1.435489 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210757D+00
MO Center= -1.5D+00, 2.4D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.363984 5 C px 83 -1.344044 3 C pz
51 1.259016 2 C s 80 1.173302 3 C s
91 1.173298 3 C dxy 53 1.104431 2 C py
81 1.069706 3 C px 104 1.042928 4 O pz
57 0.922561 2 C dxz 255 0.913416 9 C px
Vector 321 Occ=0.000000D+00 E= 5.226890D+00
MO Center= 7.0D-01, 1.5D+00, -7.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.664887 8 C s 168 2.534839 6 C px
254 2.255306 9 C s 140 1.902110 5 C py
226 1.808359 8 C px 167 1.731855 6 C s
189 -1.366481 7 C px 80 -1.318521 3 C s
322 1.296257 13 H s 196 -1.197943 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242863D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.891072 5 C dxy 267 1.803181 9 C dyy
350 1.577137 16 H s 161 1.448099 6 C py
217 -1.439926 8 C s 132 1.400357 5 C py
218 1.371418 8 C px 246 1.357391 9 C s
277 1.348024 10 C py 294 -1.311977 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.262959D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.052268 2 C s 225 1.803032 8 C s
283 -1.594393 10 C s 149 -1.353341 5 C dxy
80 -1.304422 3 C s 280 1.297436 10 C px
250 -1.234294 9 C s 91 -1.225478 3 C dxy
136 -1.181248 5 C py 284 -1.126083 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321739D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.272278 9 C dxy 294 3.228644 10 C dxy
296 2.839772 10 C dyy 340 2.656223 15 H s
350 -2.655984 16 H s 267 -2.526296 9 C dyy
246 -2.398374 9 C s 275 2.354385 10 C s
76 -2.100363 3 C s 196 -2.032610 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375055D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.806365 5 C dxy 276 -2.425800 10 C px
227 2.366298 8 C py 51 -2.337757 2 C s
219 -2.182523 8 C py 247 -2.184441 9 C px
132 2.113710 5 C py 283 2.084370 10 C s
236 1.966665 8 C dxy 255 1.837413 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552790D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.642633 5 C dxy 47 -3.201826 2 C s
135 -3.076097 5 C px 77 -2.940502 3 C px
167 -2.558072 6 C s 51 2.128460 2 C s
196 2.103204 7 C s 138 -2.007488 5 C s
296 1.968281 10 C dyy 91 1.910875 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381774D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.537094 3 C dxy 73 2.078884 3 C px
74 -1.969982 3 C py 103 -1.876337 4 O py
151 1.882071 5 C dyy 163 1.820515 6 C s
294 1.702518 10 C dxy 72 -1.516848 3 C s
93 -1.499444 3 C dyy 102 1.469379 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958385D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.535763 2 C s 196 1.384380 7 C s
225 -1.307694 8 C s 284 1.294589 10 C px
115 1.265799 4 O dxz 167 -1.071379 6 C s
117 0.863846 4 O dyz 138 -0.807105 5 C s
283 0.777458 10 C s 255 0.737549 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023498D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.829461 2 C s 91 -1.300352 3 C dxy
139 1.301218 5 C px 196 -1.235562 7 C s
138 1.122045 5 C s 47 -1.079530 2 C s
283 -1.058468 10 C s 80 1.033201 3 C s
254 -1.025400 9 C s 225 1.010698 8 C s
Vector 330 Occ=0.000000D+00 E= 7.193922D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.418727 4 O dyz 115 -1.162384 4 O dxz
123 -1.047597 4 O dyz 134 -0.862646 5 C s
121 0.854432 4 O dxz 136 0.810111 5 C py
94 -0.661676 3 C dyz 279 0.575922 10 C s
92 0.550642 3 C dxz 135 0.549206 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409278D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.590958 5 C dxy 80 1.361215 3 C s
91 1.324953 3 C dxy 279 -1.267750 10 C s
93 1.237386 3 C dyy 138 1.219191 5 C s
105 -1.147793 4 O s 47 1.125061 2 C s
106 -1.118473 4 O px 78 1.094649 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463830D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.319816 4 O s 134 -3.048629 5 C s
47 -2.916082 2 C s 78 -2.884610 3 C py
279 2.846245 10 C s 90 -2.505254 3 C dxx
51 -2.463113 2 C s 107 -2.412803 4 O py
93 -2.159187 3 C dyy 76 1.906622 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747658D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.569174 9 C s 275 3.253448 10 C s
217 2.999123 8 C s 130 2.772967 5 C s
159 2.503841 6 C s 188 2.457672 7 C s
279 2.347902 10 C s 250 2.283430 9 C s
80 -2.203509 3 C s 134 2.204298 5 C s
Vector 334 Occ=0.000000D+00 E= 8.870077D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.440470 7 C s 275 -3.534426 10 C s
159 3.270661 6 C s 163 2.956850 6 C s
250 -2.733299 9 C s 246 -2.488734 9 C s
192 2.227826 7 C s 279 -1.952548 10 C s
200 -1.797295 7 C dxx 205 -1.801766 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873416D+00
MO Center= 7.8D-01, 3.5D-01, 3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.148688 5 C s 47 3.951009 2 C s
134 -3.225263 5 C s 217 3.003202 8 C s
221 2.749650 8 C s 76 -2.700563 3 C s
43 2.347190 2 C s 246 2.234153 9 C s
72 -2.035025 3 C s 159 -2.026003 6 C s
Vector 336 Occ=0.000000D+00 E= 8.901025D+00
MO Center= -9.8D-01, -5.1D-01, 8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.499915 2 C s 43 5.243182 2 C s
55 -2.909006 2 C dxx 58 -2.893159 2 C dyy
60 -2.903731 2 C dzz 61 -2.715907 2 C dxx
66 -2.726430 2 C dzz 64 -2.679737 2 C dyy
254 2.007027 9 C s 196 -1.915520 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986706D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.916220 3 C s 72 5.492137 3 C s
87 -2.801669 3 C dyy 89 -2.780682 3 C dzz
84 -2.763158 3 C dxx 93 -2.606430 3 C dyy
90 -2.366698 3 C dxx 95 -2.350027 3 C dzz
51 -2.193124 2 C s 275 -1.829849 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098613D+00
MO Center= 1.5D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.830876 7 C s 279 -6.515686 10 C s
192 -4.523160 7 C s 225 -4.411403 8 C s
134 4.167754 5 C s 188 -3.352493 7 C s
76 -3.286386 3 C s 250 3.248391 9 C s
254 -3.035268 9 C s 275 -2.988969 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117047D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.836877 8 C s 250 5.457592 9 C s
221 -5.084984 8 C s 163 4.895161 6 C s
254 -4.789716 9 C s 134 -4.457362 5 C s
283 -3.628585 10 C s 167 -3.323600 6 C s
139 3.012088 5 C px 159 2.938161 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221449D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.014869 7 C s 163 6.509757 6 C s
221 6.066567 8 C s 134 -5.773833 5 C s
250 -5.685479 9 C s 279 5.458427 10 C s
196 3.727665 7 C s 225 -3.706398 8 C s
188 -2.904073 7 C s 51 2.604550 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446232D+01
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.456650 1 Cl s 5 4.840444 1 Cl s
3 -3.142784 1 Cl s 26 -2.642222 1 Cl dxx
29 -2.642439 1 Cl dyy 31 -2.641566 1 Cl dzz
51 -2.574967 2 C s 32 -2.125554 1 Cl dxx
35 -2.123204 1 Cl dyy 37 -2.124121 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793860D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580606 4 O s 105 7.317439 4 O s
113 -3.320454 4 O dxx 116 -3.321504 4 O dyy
118 -3.316848 4 O dzz 124 -2.830441 4 O dzz
119 -2.791188 4 O dxx 122 -2.772056 4 O dyy
80 2.655119 3 C s 51 2.249273 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609845D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.703324 1 Cl py 8 2.681153 1 Cl py
12 -2.004379 1 Cl pz 9 -1.988076 1 Cl pz
14 -1.925006 1 Cl py 196 1.640959 7 C s
284 1.481828 10 C px 80 1.443533 3 C s
15 1.429402 1 Cl pz 254 -1.282627 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620807D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.810145 1 Cl px 7 2.789754 1 Cl px
13 -2.016096 1 Cl px 12 -1.934474 1 Cl pz
9 -1.920770 1 Cl pz 15 1.392171 1 Cl pz
284 -1.224190 10 C px 283 -1.165596 10 C s
255 -1.156054 9 C px 16 1.121541 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727870D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.983759 2 C s 8 -2.136200 1 Cl py
9 -2.122979 1 Cl pz 11 -2.130498 1 Cl py
12 -2.117031 1 Cl pz 7 -1.925064 1 Cl px
10 -1.920265 1 Cl px 14 1.666634 1 Cl py
15 1.659684 1 Cl pz 13 1.497364 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458642D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.390379 7 C s 254 3.126493 9 C s
279 3.034354 10 C s 196 -2.931732 7 C s
47 2.869754 2 C s 192 2.869206 7 C s
80 -2.816411 3 C s 246 2.798234 9 C s
184 -2.310257 7 C s 159 2.255674 6 C s
Vector 347 Occ=0.000000D+00 E= 3.526182D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.856368 2 C s 43 4.691175 2 C s
39 -4.188660 2 C s 61 -3.017298 2 C dxx
64 -2.993870 2 C dyy 66 -2.987971 2 C dzz
225 2.739144 8 C s 196 -2.702019 7 C s
60 -2.580925 2 C dzz 55 -2.559249 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569472D+01
MO Center= 1.5D+00, 7.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.084363 3 C s 221 -5.064336 8 C s
225 3.862229 8 C s 217 -3.396506 8 C s
163 3.306631 6 C s 47 -2.778130 2 C s
159 2.584648 6 C s 213 2.591022 8 C s
192 2.548427 7 C s 246 -2.300759 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584157D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.448121 9 C s 196 6.178362 7 C s
254 -4.742165 9 C s 192 -4.709432 7 C s
188 -3.970192 7 C s 140 -3.685801 5 C py
168 -3.268263 6 C px 279 -3.245349 10 C s
76 2.785281 3 C s 184 2.777127 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593238D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.596386 7 C s 225 -6.113397 8 C s
279 -5.872047 10 C s 221 4.313610 8 C s
76 -4.118648 3 C s 163 3.556795 6 C s
275 -3.469030 10 C s 138 -3.407928 5 C s
159 3.216721 6 C s 283 3.089653 10 C s
Vector 351 Occ=0.000000D+00 E= 3.613480D+01
MO Center= 6.8D-01, 7.3D-01, -3.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.096074 8 C s 221 -4.934796 8 C s
163 4.469325 6 C s 76 -4.289049 3 C s
250 4.188329 9 C s 254 -3.971896 9 C s
283 -3.906798 10 C s 72 -3.648481 3 C s
134 -3.417306 5 C s 80 3.221106 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625359D+01
MO Center= 6.6D-01, 2.3D-01, -7.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.649090 5 C s 225 -4.323700 8 C s
76 -4.252589 3 C s 130 4.006937 5 C s
275 3.519505 10 C s 126 -3.144481 5 C s
151 -2.788207 5 C dyy 250 -2.206550 9 C s
271 -2.160534 10 C s 93 2.017504 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651828D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.239707 6 C s 134 -5.516385 5 C s
192 -5.542841 7 C s 279 5.188787 10 C s
221 5.105343 8 C s 250 -5.062718 9 C s
76 4.052256 3 C s 196 3.470259 7 C s
225 -3.374020 8 C s 275 3.176022 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750743D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.397027 4 O s 101 5.180157 4 O s
97 -4.359075 4 O s 80 3.028924 3 C s
96 2.717208 4 O s 124 -2.585519 4 O dzz
119 -2.563254 4 O dxx 122 -2.553820 4 O dyy
51 2.506058 2 C s 113 -2.369269 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212353D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766740 1 Cl s
1 -1.555302 1 Cl s 6 1.226826 1 Cl s
5 1.081500 1 Cl s 4 0.775828 1 Cl s
26 -0.624814 1 Cl dxx 29 -0.624839 1 Cl dyy
31 -0.624636 1 Cl dzz 51 -0.601453 2 C s
center of mass
--------------
x = -0.11318971 y = 0.00559782 z = -0.02896013
moments of inertia (a.u.)
------------------
1109.762408180202 -699.342902037278 319.560455795518
-699.342902037278 2335.676589596093 4.251368807119
319.560455795518 4.251368807119 3170.756542907528
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832776 -0.072389 -0.072389 -1.687998
1 0 1 0 -2.866022 -1.689810 -1.689810 0.513598
1 0 0 1 0.988671 0.698242 0.698242 -0.407813
2 2 0 0 -77.037147 -612.973230 -612.973230 1148.909313
2 1 1 0 -12.654355 -177.917809 -177.917809 343.181263
2 1 0 1 2.035248 91.576909 91.576909 -181.118570
2 0 2 0 -69.945135 -288.089001 -288.089001 506.232867
2 0 1 1 1.662740 4.027070 4.027070 -6.391400
2 0 0 2 -52.533808 -66.895163 -66.895163 81.256519
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.527818 -3.392560 -0.350859 0.000029 0.000045 0.000038
2 C -2.990202 -1.388188 2.024641 -0.000132 -0.000118 -0.000119
3 C -1.873002 1.017424 0.833694 0.000106 0.000092 0.000179
4 O -3.276538 2.858608 0.726205 -0.000035 -0.000002 -0.000020
5 C 0.789155 1.016195 0.083490 -0.000173 -0.000008 -0.000168
6 C 2.097225 3.340494 -0.159143 0.000050 0.000057 -0.000004
7 C 4.632602 3.574190 -0.913051 -0.000028 0.000019 0.000022
8 C 5.826873 1.229618 -1.315429 0.000040 -0.000033 -0.000058
9 C 4.677110 -1.126679 -0.902553 0.000006 -0.000025 0.000166
10 C 2.148333 -1.250769 -0.243419 0.000048 -0.000053 0.000064
11 H -1.604211 -2.581669 2.943053 -0.000007 -0.000021 0.000016
12 H -4.480610 -0.842717 3.319382 0.000082 0.000008 0.000020
13 H 1.015572 5.012371 0.343670 -0.000049 0.000022 -0.000035
14 H 7.760164 1.191701 -2.032855 0.000036 0.000005 0.000017
15 H 5.731668 -2.866653 -1.192086 0.000010 -0.000021 -0.000084
16 H 1.226060 -3.068487 -0.083398 0.000016 0.000034 -0.000034
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 75.31 |
----------------------------------------
| WALL | 0.03 | 75.40 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -844.00565102 -1.8D-06 0.00008 0.00003 0.00188 0.00735 4161.7
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 1.83501 -0.00007
2 Stretch 2 3 1.53857 0.00006
3 Stretch 2 11 1.08305 0.00001
4 Stretch 2 12 1.08387 -0.00004
5 Stretch 3 4 1.22644 0.00002
6 Stretch 3 5 1.46362 -0.00001
7 Stretch 5 6 1.41720 0.00006
8 Stretch 5 10 1.40938 0.00008
9 Stretch 6 7 1.40518 0.00002
10 Stretch 6 13 1.08681 0.00003
11 Stretch 7 8 1.40857 0.00007
12 Stretch 8 9 1.40452 0.00003
13 Stretch 8 14 1.09141 0.00003
14 Stretch 9 10 1.38444 0.00002
15 Stretch 9 15 1.08751 0.00004
16 Stretch 10 16 1.08194 -0.00004
17 Bend 1 2 3 111.59367 -0.00001
18 Bend 1 2 11 105.70110 0.00000
19 Bend 1 2 12 105.32618 0.00002
20 Bend 2 3 4 116.33349 -0.00001
21 Bend 2 3 5 118.72334 -0.00000
22 Bend 3 2 11 113.95844 0.00002
23 Bend 3 2 12 108.55336 -0.00002
24 Bend 3 5 6 119.62413 0.00001
25 Bend 3 5 10 121.65943 0.00001
26 Bend 4 3 5 124.79633 0.00001
27 Bend 5 6 7 124.64272 -0.00001
28 Bend 5 6 13 115.28272 -0.00000
29 Bend 5 10 9 118.93556 0.00002
30 Bend 5 10 16 121.12614 -0.00001
31 Bend 6 5 10 118.57723 -0.00002
32 Bend 6 7 8 113.19053 0.00002
33 Bend 7 6 13 120.04826 0.00002
34 Bend 7 8 9 124.33944 -0.00001
35 Bend 7 8 14 119.29763 0.00000
36 Bend 8 9 10 120.00103 -0.00000
37 Bend 8 9 15 120.49344 -0.00001
38 Bend 9 8 14 116.34991 0.00001
39 Bend 9 10 16 119.86078 -0.00001
40 Bend 10 9 15 119.42801 0.00001
41 Bend 11 2 12 111.37095 -0.00001
42 Torsion 1 2 3 4 89.70015 -0.00002
43 Torsion 1 2 3 5 -94.49189 -0.00000
44 Torsion 2 3 5 6 -157.70105 -0.00002
45 Torsion 2 3 5 10 17.94804 -0.00005
46 Torsion 3 5 6 7 -178.68501 -0.00003
47 Torsion 3 5 6 13 3.18759 -0.00003
48 Torsion 3 5 10 9 -178.63738 0.00003
49 Torsion 3 5 10 16 4.56904 0.00003
50 Torsion 4 3 2 11 -150.67205 -0.00001
51 Torsion 4 3 2 12 -25.93830 -0.00003
52 Torsion 4 3 5 6 17.72305 -0.00000
53 Torsion 4 3 5 10 -166.62785 -0.00003
54 Torsion 5 3 2 11 25.13591 0.00001
55 Torsion 5 3 2 12 149.86966 -0.00001
56 Torsion 5 6 7 8 -2.58908 -0.00000
57 Torsion 5 10 9 8 -2.08021 -0.00001
58 Torsion 5 10 9 15 -178.89497 0.00002
59 Torsion 6 5 10 9 -2.94418 0.00001
60 Torsion 6 5 10 16 -179.73776 0.00001
61 Torsion 6 7 8 9 -2.86380 0.00000
62 Torsion 6 7 8 14 175.77335 0.00000
63 Torsion 7 6 5 10 5.53193 -0.00000
64 Torsion 7 8 9 10 5.28577 0.00000
65 Torsion 7 8 9 15 -177.93383 -0.00002
66 Torsion 8 7 6 13 175.45476 0.00000
67 Torsion 8 9 10 16 174.75485 -0.00001
68 Torsion 10 5 6 13 -172.59547 -0.00001
69 Torsion 10 9 8 14 -173.38789 -0.00000
70 Torsion 14 8 9 15 3.39250 -0.00002
71 Torsion 15 9 10 16 -2.05991 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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12808E-06
Largest S eigenvalue : 4.70987E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 4165.5
Time prior to 1st pass: 4165.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056503611 -1.37D+03 5.18D-05 6.39D-06 4190.6
d= 0,ls=0.0,diis 2 -844.0056516298 -1.27D-06 5.97D-06 1.16D-07 4215.5
d= 0,ls=0.0,diis 3 -844.0056516471 -1.74D-08 2.34D-06 8.90D-08 4242.3
Total DFT energy = -844.005651647119
One electron energy = -2220.126137005065
Coulomb energy = 928.039502222580
Exchange-Corr. energy = -82.674613672938
Nuclear repulsion energy = 530.755596808304
Numeric. integr. density = 79.999960059019
Total iterative time = 76.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898644D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041045 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013678D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452960 3 C s
76 0.065770 3 C s 72 0.031304 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012569D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453219 2 C s
47 0.072354 2 C s 43 0.027454 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003778D+01
MO Center= 6.7D-01, 1.2D-01, -1.7D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.454754 5 C s 126 0.364166 5 C s
270 0.335299 10 C s 271 0.268585 10 C s
134 0.043581 5 C s 130 0.028992 5 C s
275 0.025582 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003724D+01
MO Center= 8.8D-01, -2.4D-01, -6.8D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.454396 10 C s 271 0.364005 10 C s
125 -0.335588 5 C s 126 -0.268790 5 C s
279 0.041641 10 C s 196 -0.038893 7 C s
134 -0.034296 5 C s 225 0.032559 8 C s
275 0.028893 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002984D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564571 9 C s 242 0.452394 9 C s
250 0.059316 9 C s 225 0.036153 8 C s
246 0.033883 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001714D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565054 8 C s 213 0.452826 8 C s
221 0.066039 8 C s 225 -0.056123 8 C s
217 0.031717 8 C s 196 0.025426 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001365D+01
MO Center= 1.1D+00, 1.8D+00, -8.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565154 6 C s 155 0.452840 6 C s
163 0.056750 6 C s 159 0.034488 6 C s
167 -0.027092 6 C s 254 -0.026013 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963197D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453256 7 C s
196 -0.059066 7 C s 192 0.045228 7 C s
188 0.037661 7 C s 254 0.033499 9 C s
225 0.028226 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355119D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119460D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.832021 1 Cl pz 8 0.722403 1 Cl py
7 0.554395 1 Cl px 12 0.224986 1 Cl pz
11 0.195346 1 Cl py 10 0.149916 1 Cl px
15 0.035752 1 Cl pz 14 0.031027 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109955D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.904812 1 Cl pz 8 -0.743060 1 Cl py
7 -0.389704 1 Cl px 12 0.244588 1 Cl pz
11 -0.200865 1 Cl py 10 -0.105347 1 Cl px
15 0.038214 1 Cl pz 14 -0.031368 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109813D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.031138 1 Cl px 8 -0.669539 1 Cl py
10 0.278737 1 Cl px 11 -0.180989 1 Cl py
9 -0.105739 1 Cl pz 13 0.043524 1 Cl px
12 -0.028584 1 Cl pz 14 -0.028266 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.125169D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473365 4 O s 105 0.326468 4 O s
72 0.218010 3 C s 97 -0.162396 4 O s
96 -0.105406 4 O s 76 0.099273 3 C s
68 -0.097041 3 C s 103 -0.089618 4 O py
74 0.074521 3 C py 43 0.068275 2 C s
Vector 16 Occ=2.000000D+00 E=-7.463442D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.585039 1 Cl s 4 -0.327487 1 Cl s
43 0.250656 2 C s 6 0.222264 1 Cl s
3 -0.181713 1 Cl s 2 0.088977 1 Cl s
39 -0.088005 2 C s 101 -0.084649 4 O s
22 0.078062 1 Cl s 105 -0.070728 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000458D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255612 10 C s 130 0.250855 5 C s
246 0.210592 9 C s 159 0.175490 6 C s
217 0.166990 8 C s 5 -0.112988 1 Cl s
188 0.112919 7 C s 134 0.098307 5 C s
126 -0.094506 5 C s 271 -0.094203 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190203D-01
MO Center= 2.8D-01, -9.3D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257363 1 Cl s 246 0.206217 9 C s
43 -0.200872 2 C s 72 -0.201045 3 C s
217 0.199064 8 C s 130 -0.186073 5 C s
4 -0.144103 1 Cl s 101 0.137870 4 O s
6 0.122000 1 Cl s 105 0.118836 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865927D-01
MO Center= 3.9D-01, 1.6D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256838 6 C s 43 -0.234118 2 C s
5 0.223315 1 Cl s 246 -0.205199 9 C s
130 0.168485 5 C s 4 -0.124245 1 Cl s
275 -0.111879 10 C s 6 0.107455 1 Cl s
188 0.105252 7 C s 163 0.104211 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714098D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248047 10 C s 188 -0.227112 7 C s
43 -0.216356 2 C s 217 -0.210776 8 C s
5 0.173963 1 Cl s 159 -0.147173 6 C s
279 0.108200 10 C s 130 0.098786 5 C s
4 -0.096741 1 Cl s 271 -0.091982 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818890D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243446 3 C s 217 0.211414 8 C s
159 -0.175634 6 C s 275 -0.148993 10 C s
43 -0.130927 2 C s 131 -0.125885 5 C px
101 -0.114926 4 O s 105 -0.108114 4 O s
73 0.096751 3 C px 130 0.095718 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401344D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234785 9 C s 188 -0.194254 7 C s
159 0.165632 6 C s 275 -0.162892 10 C s
132 0.138170 5 C py 219 -0.119768 8 C py
340 0.116553 15 H s 250 0.107503 9 C s
217 -0.102270 8 C s 128 0.097193 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014557D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218991 3 C s 130 -0.173083 5 C s
51 -0.168558 2 C s 188 0.149705 7 C s
105 -0.144495 4 O s 101 -0.140149 4 O s
45 0.136031 2 C py 76 0.120156 3 C s
217 -0.112375 8 C s 103 -0.102898 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798963D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139624 10 C py 196 -0.135988 7 C s
45 0.134752 2 C py 300 -0.127773 11 H s
51 -0.126137 2 C s 350 -0.126687 16 H s
167 0.123910 6 C s 44 -0.120806 2 C px
254 0.106916 9 C s 131 0.104450 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390049D-01
MO Center= 9.2D-02, -3.2D-01, 3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180259 2 C px 310 -0.144186 12 H s
40 0.126909 2 C px 48 0.120737 2 C px
350 -0.115022 16 H s 330 -0.113971 14 H s
309 -0.112999 12 H s 16 0.110129 1 Cl px
218 -0.106574 8 C px 277 0.100709 10 C py
Vector 26 Occ=2.000000D+00 E=-3.303172D-01
MO Center= -7.5D-01, -5.3D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.184013 1 Cl py 46 -0.175087 2 C pz
51 -0.153467 2 C s 102 -0.146417 4 O px
196 -0.137001 7 C s 50 -0.131033 2 C pz
74 -0.131623 3 C py 8 -0.119602 1 Cl py
6 -0.118792 1 Cl s 16 0.116369 1 Cl px
Vector 27 Occ=2.000000D+00 E=-3.233721D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212517 1 Cl pz 17 0.164509 1 Cl py
75 -0.140739 3 C pz 6 -0.139463 1 Cl s
9 -0.137375 1 Cl pz 45 -0.127294 2 C py
102 0.119557 4 O px 44 -0.113079 2 C px
16 0.108967 1 Cl px 8 -0.107145 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008659D-01
MO Center= -6.6D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192160 4 O py 105 0.180845 4 O s
73 0.168403 3 C px 188 0.142360 7 C s
99 0.136315 4 O py 107 0.130748 4 O py
101 0.122547 4 O s 69 0.116984 3 C px
131 -0.111723 5 C px 102 -0.099473 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783389D-01
MO Center= 9.3D-01, 2.9D-01, -8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175977 9 C px 276 -0.169686 10 C px
103 -0.142544 4 O py 225 -0.138769 8 C s
243 0.125133 9 C px 160 0.122548 6 C px
272 -0.119577 10 C px 132 -0.115506 5 C py
340 0.108621 15 H s 189 -0.102868 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729644D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201405 9 C py 161 0.190526 6 C py
219 -0.148844 8 C py 244 0.140121 9 C py
157 0.132585 6 C py 340 -0.123143 15 H s
252 0.118229 9 C py 132 -0.114363 5 C py
320 0.106414 13 H s 215 -0.105685 8 C py
Vector 31 Occ=2.000000D+00 E=-2.539659D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.260186 2 C s 104 -0.232423 4 O pz
18 -0.200627 1 Cl pz 108 -0.197730 4 O pz
75 -0.165834 3 C pz 100 -0.158756 4 O pz
9 0.127744 1 Cl pz 21 -0.116346 1 Cl pz
79 -0.112798 3 C pz 71 -0.111871 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342795D-01
MO Center= 1.5D+00, 7.4D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.181028 10 C py 350 -0.145178 16 H s
132 -0.144393 5 C py 218 0.143042 8 C px
161 0.137207 6 C py 273 0.127132 10 C py
330 0.125931 14 H s 349 -0.124592 16 H s
281 0.120483 10 C py 351 -0.107025 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094774D-01
MO Center= 3.9D-01, -1.4D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203286 1 Cl px 17 -0.163047 1 Cl py
278 -0.156014 10 C pz 19 0.139155 1 Cl px
249 -0.139008 9 C pz 7 -0.127254 1 Cl px
196 0.126356 7 C s 104 0.124758 4 O pz
225 -0.122211 8 C s 282 -0.118806 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065575D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.371334 3 C s 18 0.365553 1 Cl pz
17 -0.332358 1 Cl py 51 -0.295283 2 C s
254 -0.292500 9 C s 21 0.253279 1 Cl pz
82 -0.235249 3 C py 284 0.230726 10 C px
9 -0.227650 1 Cl pz 20 -0.225268 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984773D-01
MO Center= -1.4D+00, -1.2D+00, -4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.403753 1 Cl px 284 0.385015 10 C px
80 0.328910 3 C s 255 0.310226 9 C px
19 0.286270 1 Cl px 168 -0.268442 6 C px
254 -0.268220 9 C s 167 -0.265183 6 C s
225 -0.259690 8 C s 227 0.259192 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796689D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177336 6 C px 189 -0.162856 7 C px
218 0.157213 8 C px 320 -0.130984 13 H s
225 -0.127590 8 C s 156 0.123944 6 C px
185 -0.120138 7 C px 330 0.118542 14 H s
219 -0.114506 8 C py 214 0.109069 8 C px
Vector 37 Occ=2.000000D+00 E=-1.321150D-01
MO Center= -1.4D+00, 9.3D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269416 4 O px 106 0.260403 4 O px
103 0.205848 4 O py 107 0.196272 4 O py
98 0.187036 4 O px 196 0.156142 7 C s
104 -0.150659 4 O pz 51 0.144062 2 C s
99 0.144540 4 O py 108 -0.143441 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050546D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209982 5 C pz 249 -0.188293 9 C pz
137 0.179234 5 C pz 220 -0.174367 8 C pz
253 -0.171578 9 C pz 162 0.144845 6 C pz
224 -0.140986 8 C pz 104 -0.138644 4 O pz
129 0.137791 5 C pz 108 -0.131060 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.826593D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.207652 3 C s 278 0.205798 10 C pz
191 -0.200605 7 C pz 282 0.191859 10 C pz
162 -0.173951 6 C pz 284 0.172645 10 C px
195 -0.157004 7 C pz 254 -0.156383 9 C s
166 -0.151927 6 C pz 255 0.143609 9 C px
Vector 40 Occ=2.000000D+00 E=-8.105828D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.624976 9 C s 192 0.275001 7 C s
80 -0.266437 3 C s 190 0.265863 7 C py
194 0.246086 7 C py 283 0.240186 10 C s
196 -0.232901 7 C s 225 -0.232383 8 C s
188 0.230603 7 C s 139 -0.213682 5 C px
Vector 41 Occ=0.000000D+00 E= 5.579283D-02
MO Center= -7.6D-01, 6.1D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.159165 7 C s 22 -0.952552 1 Cl s
139 -0.776039 5 C px 53 -0.502729 2 C py
225 -0.503141 8 C s 138 -0.434565 5 C s
352 0.416477 16 H s 285 0.398912 10 C py
54 -0.354308 2 C pz 82 -0.346118 3 C py
Vector 42 Occ=0.000000D+00 E= 8.581157D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.396985 2 C s 225 3.842385 8 C s
196 -2.586309 7 C s 312 -2.461558 12 H s
139 2.356745 5 C px 284 -2.177795 10 C px
302 -2.123603 11 H s 342 -2.065534 15 H s
254 1.933803 9 C s 256 -1.747144 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792070D-02
MO Center= 1.8D+00, -2.0D+00, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.912391 5 C px 342 -4.744186 15 H s
225 4.602778 8 C s 80 3.682917 3 C s
255 3.535610 9 C px 138 2.945139 5 C s
167 -2.917602 6 C s 254 -2.728229 9 C s
256 -2.731148 9 C py 312 2.618770 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067518D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.176794 7 C s 22 -3.401389 1 Cl s
51 3.361888 2 C s 352 3.024868 16 H s
284 2.891220 10 C px 254 -2.300145 9 C s
312 1.982748 12 H s 54 -1.810963 2 C pz
285 1.785712 10 C py 140 -1.683412 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158709D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.245439 7 C s 312 -3.959301 12 H s
332 -3.930675 14 H s 352 3.478711 16 H s
302 3.299256 11 H s 285 2.999591 10 C py
226 2.975435 8 C px 52 -2.257469 2 C px
254 -2.134721 9 C s 284 1.723058 10 C px
Vector 46 Occ=0.000000D+00 E= 1.297015D-01
MO Center= 2.5D+00, -7.8D-01, -5.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.102311 8 C s 80 7.769370 3 C s
226 -7.628101 8 C px 332 7.367543 14 H s
138 7.043668 5 C s 51 -6.913406 2 C s
342 -5.880873 15 H s 196 -4.991680 7 C s
254 -4.827650 9 C s 302 4.428907 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325913D-01
MO Center= 4.7D-04, 2.5D+00, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.095218 9 C s 80 -12.450725 3 C s
139 -10.360508 5 C px 322 7.552899 13 H s
284 -7.249624 10 C px 196 -7.122552 7 C s
168 5.912458 6 C px 169 -5.680373 6 C py
81 -5.365070 3 C px 140 5.364213 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419434D-01
MO Center= 1.3D+00, 4.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.462207 9 C s 322 3.384749 13 H s
168 3.256970 6 C px 80 -3.214440 3 C s
352 -3.165618 16 H s 196 -3.054145 7 C s
225 -2.902033 8 C s 140 2.555243 5 C py
342 2.339157 15 H s 139 -2.186563 5 C px
Vector 49 Occ=0.000000D+00 E= 1.447639D-01
MO Center= 9.1D-01, -8.5D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.680756 16 H s 225 6.756666 8 C s
256 -5.312434 9 C py 302 -5.156685 11 H s
342 -4.958141 15 H s 285 4.914325 10 C py
283 -4.727037 10 C s 168 -3.356233 6 C px
332 3.150732 14 H s 226 -3.116743 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608365D-01
MO Center= -9.8D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.814122 8 C s 283 -6.577909 10 C s
256 -5.108702 9 C py 352 5.068853 16 H s
342 -4.068462 15 H s 254 -3.827301 9 C s
167 -2.727671 6 C s 22 2.660188 1 Cl s
285 2.643193 10 C py 51 -2.458554 2 C s
Vector 51 Occ=0.000000D+00 E= 1.642789D-01
MO Center= -9.7D-01, -3.5D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.874344 2 C s 80 -9.647398 3 C s
82 6.306212 3 C py 138 -5.998066 5 C s
196 5.730146 7 C s 256 -4.945873 9 C py
285 4.956096 10 C py 283 -4.577072 10 C s
53 4.071459 2 C py 322 -3.919516 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681624D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.224120 8 C s 283 -9.168347 10 C s
51 8.996025 2 C s 139 8.877848 5 C px
254 -7.469182 9 C s 196 -5.845003 7 C s
138 5.358570 5 C s 256 -5.275102 9 C py
54 -5.055948 2 C pz 22 -4.457867 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775257D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.068293 7 C s 284 7.160102 10 C px
51 -7.013600 2 C s 225 -6.964450 8 C s
168 -5.124582 6 C px 138 -4.870293 5 C s
82 -4.749251 3 C py 139 -4.764687 5 C px
283 4.376115 10 C s 197 -3.705887 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851153D-01
MO Center= 2.3D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.750563 7 C s 254 -15.475459 9 C s
225 -11.041684 8 C s 284 10.893204 10 C px
80 10.525188 3 C s 140 -10.442234 5 C py
168 -9.841675 6 C px 255 7.702385 9 C px
283 7.503938 10 C s 197 -5.835179 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896885D-01
MO Center= 7.8D-02, -1.7D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.800736 9 C s 80 -5.198319 3 C s
284 -3.651694 10 C px 139 -3.261235 5 C px
312 -3.201467 12 H s 196 -2.564300 7 C s
283 2.300989 10 C s 81 -2.003009 3 C px
22 1.965089 1 Cl s 54 1.837078 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966370D-01
MO Center= 4.1D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.383561 5 C px 80 17.988960 3 C s
254 -14.993322 9 C s 138 14.073254 5 C s
196 -14.075904 7 C s 225 12.890926 8 C s
51 12.104763 2 C s 167 -10.010522 6 C s
285 -7.277743 10 C py 283 -6.714422 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043490D-01
MO Center= 1.6D+00, 1.5D-01, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.553353 7 C s 225 -13.865329 8 C s
284 11.471539 10 C px 283 9.165649 10 C s
140 -7.868524 5 C py 255 7.851529 9 C px
80 7.805482 3 C s 254 -7.617152 9 C s
168 -5.370850 6 C px 197 -5.024624 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089525D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.625679 2 C s 139 10.641054 5 C px
167 -8.869914 6 C s 255 8.172537 9 C px
225 6.028327 8 C s 342 -5.876192 15 H s
81 5.252747 3 C px 285 -5.217366 10 C py
227 5.129106 8 C py 140 -4.776144 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130948D-01
MO Center= 5.8D-01, 4.8D-01, -3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.778461 2 C s 139 15.240856 5 C px
167 -12.043597 6 C s 254 -10.173969 9 C s
81 9.289333 3 C px 255 7.261968 9 C px
83 -6.875602 3 C pz 284 6.642601 10 C px
80 5.890714 3 C s 82 5.357662 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172470D-01
MO Center= 4.3D-01, -1.9D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.016313 8 C s 51 24.674992 2 C s
138 -16.200303 5 C s 196 11.915985 7 C s
81 10.466692 3 C px 80 -9.728100 3 C s
256 7.401350 9 C py 283 7.135799 10 C s
226 7.044873 8 C px 22 -6.748489 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185378D-01
MO Center= -1.0D+00, -6.6D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.721480 9 C s 196 -16.181248 7 C s
283 8.097608 10 C s 140 7.361578 5 C py
256 7.254009 9 C py 284 -7.272287 10 C px
80 -6.992615 3 C s 352 -6.709696 16 H s
51 5.604537 2 C s 312 -5.264290 12 H s
Vector 62 Occ=0.000000D+00 E= 2.256089D-01
MO Center= -3.1D-01, -1.9D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.245533 10 C s 225 -9.066643 8 C s
256 8.428697 9 C py 284 8.307509 10 C px
227 7.796012 8 C py 312 6.704916 12 H s
255 6.541981 9 C px 51 -5.332425 2 C s
285 -5.127726 10 C py 169 -4.899304 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301575D-01
MO Center= 9.4D-01, -1.4D+00, 7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.472381 8 C s 256 -13.277352 9 C py
283 -11.197825 10 C s 285 10.450655 10 C py
80 -10.076395 3 C s 284 -8.030308 10 C px
342 -6.959079 15 H s 302 6.570970 11 H s
227 -6.533055 8 C py 352 6.344367 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371021D-01
MO Center= 4.4D-02, -4.9D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.371545 5 C px 80 13.147177 3 C s
254 -11.783471 9 C s 81 10.453128 3 C px
22 9.700059 1 Cl s 196 -9.603690 7 C s
285 -9.370540 10 C py 167 -8.146223 6 C s
53 8.080026 2 C py 255 7.955243 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441628D-01
MO Center= 1.6D+00, 4.8D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.474248 9 C s 80 -15.926197 3 C s
196 -15.236324 7 C s 284 -14.598671 10 C px
225 11.179249 8 C s 226 -7.524223 8 C px
139 -7.195291 5 C px 352 -6.610128 16 H s
332 6.573753 14 H s 168 5.724455 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465089D-01
MO Center= 1.1D+00, -2.9D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.758317 3 C s 51 19.362153 2 C s
138 -14.650139 5 C s 254 11.686267 9 C s
226 9.487402 8 C px 225 -8.592156 8 C s
196 8.544375 7 C s 255 -7.315993 9 C px
139 -6.693028 5 C px 302 -6.516970 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525941D-01
MO Center= 5.6D-01, 1.7D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.534816 9 C s 51 -19.144381 2 C s
139 -18.400721 5 C px 80 -16.559467 3 C s
225 -16.139431 8 C s 167 14.252691 6 C s
168 13.115834 6 C px 196 -12.341598 7 C s
140 11.274516 5 C py 283 10.841540 10 C s
Vector 68 Occ=0.000000D+00 E= 2.584890D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.375409 2 C s 168 20.742266 6 C px
225 -19.753137 8 C s 81 17.094247 3 C px
197 15.413090 7 C px 82 14.494832 3 C py
196 -12.405573 7 C s 169 12.227659 6 C py
198 -9.542088 7 C py 227 -9.012663 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618548D-01
MO Center= 1.4D+00, 4.9D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.958380 7 C s 254 -6.208602 9 C s
51 5.405015 2 C s 284 4.880256 10 C px
168 -4.707331 6 C px 167 -4.371233 6 C s
228 -3.888293 8 C pz 83 -3.438817 3 C pz
199 3.399782 7 C pz 139 3.371024 5 C px
Vector 70 Occ=0.000000D+00 E= 2.657771D-01
MO Center= 9.8D-01, 4.2D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.100733 9 C s 80 -6.523837 3 C s
225 -6.121518 8 C s 285 6.056568 10 C py
352 5.903849 16 H s 139 -4.816188 5 C px
196 -3.808716 7 C s 342 -3.511658 15 H s
168 3.470560 6 C px 52 -2.935082 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693521D-01
MO Center= 9.2D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.069393 9 C s 139 7.720260 5 C px
169 7.672460 6 C py 322 -6.725034 13 H s
22 6.128223 1 Cl s 140 -5.267836 5 C py
82 5.185782 3 C py 80 4.132601 3 C s
168 -3.870402 6 C px 227 -3.856954 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752925D-01
MO Center= 8.8D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.667602 2 C s 80 -9.091417 3 C s
284 -7.448487 10 C px 254 6.034122 9 C s
196 -5.887350 7 C s 82 5.721583 3 C py
140 4.676003 5 C py 168 4.551277 6 C px
83 -4.246736 3 C pz 141 4.052089 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.793149D-01
MO Center= 1.8D+00, 4.8D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.515322 8 C s 51 -18.084381 2 C s
197 -10.523493 7 C px 81 -9.759748 3 C px
168 -9.442499 6 C px 82 -7.970697 3 C py
352 -7.656309 16 H s 255 -7.111158 9 C px
198 5.622607 7 C py 227 5.336493 8 C py
Vector 74 Occ=0.000000D+00 E= 2.857552D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.244875 8 C py 254 12.757842 9 C s
80 -11.823727 3 C s 168 -9.556881 6 C px
352 9.004881 16 H s 255 8.651779 9 C px
167 -8.304378 6 C s 51 8.187877 2 C s
285 7.949719 10 C py 138 -7.423385 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930659D-01
MO Center= 6.7D-01, 3.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.150797 8 C s 196 14.683807 7 C s
227 -14.229952 8 C py 283 -13.422681 10 C s
80 -13.092648 3 C s 284 -12.860597 10 C px
51 12.750963 2 C s 255 -12.290676 9 C px
256 -9.490840 9 C py 257 7.223339 9 C pz
Vector 76 Occ=0.000000D+00 E= 2.991013D-01
MO Center= 6.0D-01, 7.1D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.063846 2 C s 225 -16.794884 8 C s
283 8.490302 10 C s 22 -7.999820 1 Cl s
254 6.683027 9 C s 256 6.023833 9 C py
83 -5.318316 3 C pz 140 4.956258 5 C py
139 4.785436 5 C px 255 4.212022 9 C px
Vector 77 Occ=0.000000D+00 E= 3.088350D-01
MO Center= 4.4D-01, 1.3D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.326476 9 C s 51 -25.838958 2 C s
225 -21.030203 8 C s 283 20.383200 10 C s
139 -18.453375 5 C px 81 -16.244774 3 C px
227 14.810811 8 C py 285 12.344286 10 C py
167 11.002306 6 C s 80 -10.933765 3 C s
Vector 78 Occ=0.000000D+00 E= 3.150635D-01
MO Center= 1.9D-01, 5.0D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.685679 3 C s 196 -25.869573 7 C s
225 -22.449467 8 C s 138 16.340372 5 C s
22 -14.076613 1 Cl s 140 12.563222 5 C py
256 11.950606 9 C py 283 11.232093 10 C s
285 -10.971289 10 C py 168 10.834263 6 C px
Vector 79 Occ=0.000000D+00 E= 3.235465D-01
MO Center= 1.3D-01, -2.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.538929 2 C s 80 -34.836608 3 C s
254 34.414853 9 C s 225 -29.215708 8 C s
138 -23.620996 5 C s 140 16.024611 5 C py
168 12.323103 6 C px 283 11.767097 10 C s
226 10.464992 8 C px 139 -9.448029 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276683D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.555197 8 C s 51 49.101136 2 C s
196 -44.878918 7 C s 283 -33.621239 10 C s
167 -30.827266 6 C s 82 19.420241 3 C py
81 18.275151 3 C px 139 14.386356 5 C px
80 -11.976870 3 C s 198 11.813593 7 C py
Vector 81 Occ=0.000000D+00 E= 3.345621D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -49.086014 9 C s 196 48.148719 7 C s
227 -40.261237 8 C py 283 -37.290590 10 C s
225 27.050920 8 C s 255 -24.899163 9 C px
256 -23.356247 9 C py 197 13.744323 7 C px
198 -10.265851 7 C py 167 9.899604 6 C s
Vector 82 Occ=0.000000D+00 E= 3.393685D-01
MO Center= 6.3D-01, 2.1D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.817168 3 C s 139 28.048542 5 C px
167 -26.729369 6 C s 255 23.823243 9 C px
254 -22.678360 9 C s 227 21.898674 8 C py
138 17.294444 5 C s 284 16.672365 10 C px
140 -13.455210 5 C py 285 -13.470306 10 C py
Vector 83 Occ=0.000000D+00 E= 3.443063D-01
MO Center= 8.7D-01, 2.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.438207 9 C s 139 -32.138745 5 C px
225 -31.355110 8 C s 283 28.289693 10 C s
138 -23.050943 5 C s 80 -20.119281 3 C s
227 18.325935 8 C py 256 17.176366 9 C py
197 -12.905842 7 C px 51 -11.909791 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532252D-01
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.525666 8 C py 255 -42.321615 9 C px
167 41.590830 6 C s 80 -36.117953 3 C s
284 -36.246070 10 C px 283 -34.428743 10 C s
139 -29.029183 5 C px 197 27.884770 7 C px
225 23.539616 8 C s 140 22.528358 5 C py
Vector 85 Occ=0.000000D+00 E= 3.616882D-01
MO Center= 1.1D+00, 9.5D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.687345 7 C s 225 -46.731829 8 C s
284 46.640334 10 C px 168 -44.034271 6 C px
283 37.978719 10 C s 138 -37.228519 5 C s
197 -34.311279 7 C px 167 -32.823185 6 C s
140 -32.153792 5 C py 255 30.936165 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694161D-01
MO Center= 7.5D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.084135 6 C s 227 -29.755699 8 C py
168 23.280860 6 C px 284 -22.630202 10 C px
255 -22.487409 9 C px 197 21.978121 7 C px
256 -17.343794 9 C py 283 -16.858470 10 C s
139 -16.044847 5 C px 80 -14.548228 3 C s
Vector 87 Occ=0.000000D+00 E= 3.823535D-01
MO Center= 8.3D-01, 1.2D+00, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.144889 6 C px 197 47.257284 7 C px
227 -44.515225 8 C py 80 37.706750 3 C s
254 -37.108285 9 C s 169 36.603997 6 C py
196 -34.936213 7 C s 225 -32.425690 8 C s
51 30.981038 2 C s 138 28.882503 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966122D-01
MO Center= -4.9D-01, -2.7D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.732607 2 C s 168 28.564012 6 C px
227 -26.094720 8 C py 225 -22.390905 8 C s
197 22.090090 7 C px 255 -19.344638 9 C px
22 -17.326221 1 Cl s 80 -16.361289 3 C s
81 16.364575 3 C px 169 15.675289 6 C py
Vector 89 Occ=0.000000D+00 E= 4.037169D-01
MO Center= 6.5D-01, -2.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.947458 7 C s 138 -27.103714 5 C s
168 -26.887371 6 C px 284 21.435249 10 C px
197 -19.195963 7 C px 140 -17.128841 5 C py
51 16.919265 2 C s 225 -13.761180 8 C s
169 -13.627951 6 C py 167 -13.193093 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136240D-01
MO Center= 3.2D-01, 3.1D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.928719 7 C s 80 -13.340748 3 C s
168 -12.392728 6 C px 138 -11.437621 5 C s
256 9.623145 9 C py 139 -8.690689 5 C px
342 7.749360 15 H s 81 -7.491224 3 C px
51 6.892478 2 C s 255 -6.604821 9 C px
Vector 91 Occ=0.000000D+00 E= 4.153564D-01
MO Center= -1.7D-01, 1.2D+00, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.532867 2 C s 168 19.754956 6 C px
196 -18.157143 7 C s 82 16.082831 3 C py
80 -14.844022 3 C s 284 -13.736090 10 C px
254 13.084395 9 C s 256 -12.529173 9 C py
283 -11.591310 10 C s 81 8.097039 3 C px
Vector 92 Occ=0.000000D+00 E= 4.188227D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.700279 3 C s 254 -24.074133 9 C s
138 18.240043 5 C s 139 15.830331 5 C px
226 -14.692687 8 C px 169 12.590644 6 C py
255 11.084290 9 C px 196 -10.083274 7 C s
332 9.067896 14 H s 284 8.602545 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344647D-01
MO Center= -4.5D-01, 9.7D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.612414 7 C s 254 -23.805975 9 C s
168 -19.284895 6 C px 225 19.116004 8 C s
140 -16.397404 5 C py 139 15.382977 5 C px
256 -10.717724 9 C py 167 -10.362363 6 C s
283 -10.106367 10 C s 51 8.986074 2 C s
Vector 94 Occ=0.000000D+00 E= 4.426229D-01
MO Center= 1.4D-01, 4.7D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.277243 8 C s 254 -14.362848 9 C s
283 -14.205249 10 C s 82 13.084433 3 C py
51 12.001283 2 C s 256 -11.582235 9 C py
139 10.807857 5 C px 140 -7.353329 5 C py
227 -7.219361 8 C py 167 -6.086465 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545099D-01
MO Center= -8.2D-01, 6.0D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.665776 2 C s 139 13.850625 5 C px
284 13.636105 10 C px 167 -13.524960 6 C s
285 -12.973470 10 C py 80 12.361341 3 C s
81 12.108228 3 C px 256 10.982341 9 C py
254 -10.751233 9 C s 83 -8.609059 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676664D-01
MO Center= -1.7D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.360389 6 C px 225 -23.957754 8 C s
51 18.443171 2 C s 254 16.996154 9 C s
196 -16.785656 7 C s 140 14.713548 5 C py
167 12.925772 6 C s 226 10.930166 8 C px
197 10.836200 7 C px 80 -10.596958 3 C s
Vector 97 Occ=0.000000D+00 E= 4.851211D-01
MO Center= -2.8D-01, 6.8D-01, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.345884 8 C s 80 -25.816601 3 C s
168 -23.310908 6 C px 196 20.058260 7 C s
167 -14.870668 6 C s 283 -13.387720 10 C s
138 -13.134201 5 C s 140 -13.000955 5 C py
226 -12.478161 8 C px 256 -11.151228 9 C py
Vector 98 Occ=0.000000D+00 E= 4.938492D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.732693 6 C s 51 13.596171 2 C s
168 -10.187307 6 C px 255 10.154055 9 C px
227 9.500222 8 C py 139 8.363339 5 C px
285 -8.166980 10 C py 284 7.332867 10 C px
197 -6.801352 7 C px 47 -6.037585 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973137D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.114113 2 C s 284 11.700307 10 C px
225 -9.474135 8 C s 167 -9.217390 6 C s
81 7.804343 3 C px 196 6.897458 7 C s
138 -6.273003 5 C s 169 6.161174 6 C py
250 -5.729374 9 C s 254 -5.744135 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096866D-01
MO Center= -8.1D-01, -4.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.306932 2 C s 80 10.906545 3 C s
254 -9.627169 9 C s 285 -9.499108 10 C py
81 9.276323 3 C px 284 7.715744 10 C px
352 -6.926396 16 H s 167 -6.423871 6 C s
225 -6.088771 8 C s 256 5.590931 9 C py
Vector 101 Occ=0.000000D+00 E= 5.181287D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.218091 3 C s 196 -11.121137 7 C s
139 10.507231 5 C px 167 -9.515864 6 C s
255 8.910263 9 C px 227 8.680264 8 C py
81 7.678375 3 C px 76 6.831807 3 C s
82 6.363681 3 C py 138 6.024675 5 C s
Vector 102 Occ=0.000000D+00 E= 5.282724D-01
MO Center= 1.1D-01, -8.0D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.144589 7 C s 254 -13.698112 9 C s
168 -11.859246 6 C px 284 11.196360 10 C px
140 -11.056696 5 C py 139 10.765794 5 C px
255 10.292434 9 C px 167 -10.020007 6 C s
80 8.485744 3 C s 227 6.630535 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423184D-01
MO Center= -5.7D-01, -3.3D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.053129 2 C s 196 11.826295 7 C s
167 -8.581188 6 C s 138 -8.082521 5 C s
82 7.403854 3 C py 284 7.365281 10 C px
225 -7.080225 8 C s 81 6.275162 3 C px
140 -6.273559 5 C py 254 -5.457898 9 C s
Vector 104 Occ=0.000000D+00 E= 5.561130D-01
MO Center= 5.8D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.627413 3 C s 254 -22.102616 9 C s
138 21.402381 5 C s 139 17.732356 5 C px
225 15.678327 8 C s 283 -12.372716 10 C s
196 -10.885278 7 C s 169 10.484010 6 C py
227 -8.499163 8 C py 256 -8.505530 9 C py
Vector 105 Occ=0.000000D+00 E= 5.603755D-01
MO Center= -1.2D+00, -8.0D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.183924 7 C s 51 13.181336 2 C s
139 11.874682 5 C px 168 11.550848 6 C px
197 8.939935 7 C px 283 -8.282683 10 C s
227 -7.803021 8 C py 169 7.739590 6 C py
81 7.215668 3 C px 138 6.659751 5 C s
Vector 106 Occ=0.000000D+00 E= 5.658933D-01
MO Center= -3.2D-01, -9.6D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.981960 6 C s 82 -6.423853 3 C py
81 -5.686851 3 C px 140 5.370938 5 C py
51 -5.124735 2 C s 279 5.096302 10 C s
163 -4.639298 6 C s 134 4.414277 5 C s
47 3.805336 2 C s 197 3.774626 7 C px
Vector 107 Occ=0.000000D+00 E= 5.800654D-01
MO Center= -3.1D-01, -5.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.913036 9 C s 80 -10.496468 3 C s
139 -9.230422 5 C px 283 8.663955 10 C s
227 8.083748 8 C py 138 -6.912038 5 C s
197 -5.599781 7 C px 134 5.176820 5 C s
169 -5.020258 6 C py 250 -4.631669 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823236D-01
MO Center= 3.0D-01, 1.2D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.575861 2 C s 163 6.693396 6 C s
225 -4.936199 8 C s 254 4.349580 9 C s
196 -4.242711 7 C s 168 4.119108 6 C px
250 -3.867738 9 C s 134 3.690416 5 C s
109 -3.344833 4 O s 76 3.293855 3 C s
Vector 109 Occ=0.000000D+00 E= 5.938837D-01
MO Center= -1.1D+00, -6.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.407093 7 C s 139 -9.895190 5 C px
51 -7.390895 2 C s 225 -6.669424 8 C s
82 -6.388361 3 C py 138 -6.353198 5 C s
168 -6.365375 6 C px 284 4.796115 10 C px
76 -3.896363 3 C s 140 -3.639638 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044654D-01
MO Center= 3.4D-01, -5.0D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.075957 1 Cl s 279 5.490936 10 C s
76 4.870000 3 C s 53 4.352491 2 C py
352 4.344439 16 H s 51 -4.282995 2 C s
81 4.176664 3 C px 221 -3.963009 8 C s
82 3.467031 3 C py 255 3.067352 9 C px
Vector 111 Occ=0.000000D+00 E= 6.129515D-01
MO Center= 8.1D-02, -3.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.990872 3 C s 284 19.288474 10 C px
255 16.895655 9 C px 167 -14.439681 6 C s
227 14.475052 8 C py 254 -11.834793 9 C s
168 -11.602421 6 C px 283 11.570090 10 C s
197 -9.400748 7 C px 140 -9.118235 5 C py
Vector 112 Occ=0.000000D+00 E= 6.186271D-01
MO Center= -6.8D-01, -5.8D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.247516 10 C s 168 11.644989 6 C px
227 -11.256914 8 C py 255 -9.315981 9 C px
225 8.718106 8 C s 197 8.243946 7 C px
256 -7.681966 9 C py 284 -6.324544 10 C px
167 6.217897 6 C s 81 5.698436 3 C px
Vector 113 Occ=0.000000D+00 E= 6.242506D-01
MO Center= 4.6D-01, -1.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.016344 8 C s 196 -9.253872 7 C s
51 8.568145 2 C s 22 -7.101829 1 Cl s
279 6.072765 10 C s 254 4.951796 9 C s
283 -4.600840 10 C s 138 4.389779 5 C s
76 -4.333131 3 C s 284 -3.800058 10 C px
Vector 114 Occ=0.000000D+00 E= 6.398978D-01
MO Center= 6.9D-01, -1.7D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.549670 6 C px 283 -17.529381 10 C s
196 -16.253967 7 C s 227 -14.413624 8 C py
51 13.278643 2 C s 197 12.846065 7 C px
255 -11.893144 9 C px 284 -11.867049 10 C px
256 -11.669474 9 C py 225 11.313620 8 C s
Vector 115 Occ=0.000000D+00 E= 6.476686D-01
MO Center= 1.2D+00, 4.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.848779 3 C s 283 13.080584 10 C s
284 12.587686 10 C px 254 -12.029919 9 C s
225 -11.694574 8 C s 255 10.946453 9 C px
139 9.697904 5 C px 196 9.581215 7 C s
285 -9.215441 10 C py 168 -9.146979 6 C px
Vector 116 Occ=0.000000D+00 E= 6.486502D-01
MO Center= -4.5D-01, -8.2D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.390575 6 C s 168 12.907836 6 C px
197 10.254964 7 C px 196 -9.656768 7 C s
284 -9.581251 10 C px 227 -8.817895 8 C py
225 -8.271016 8 C s 139 -7.925875 5 C px
254 7.085842 9 C s 140 6.740063 5 C py
Vector 117 Occ=0.000000D+00 E= 6.613047D-01
MO Center= 8.6D-01, 5.8D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.563497 7 C s 254 -12.503242 9 C s
284 9.387500 10 C px 80 9.008875 3 C s
140 -7.782271 5 C py 225 -7.674336 8 C s
167 -7.635192 6 C s 221 -7.157066 8 C s
250 6.570906 9 C s 279 -6.240295 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742316D-01
MO Center= 7.9D-01, -2.9D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.236831 8 C s 47 7.582366 2 C s
254 7.574305 9 C s 22 -5.970827 1 Cl s
196 -5.750177 7 C s 139 -4.926503 5 C px
284 -4.387208 10 C px 227 4.044941 8 C py
76 -3.927246 3 C s 51 -3.869352 2 C s
Vector 119 Occ=0.000000D+00 E= 6.780392D-01
MO Center= 9.1D-01, 2.5D-01, 8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.489120 2 C s 168 16.909509 6 C px
196 -15.923446 7 C s 80 -15.036825 3 C s
254 14.572184 9 C s 284 -12.046982 10 C px
140 11.726837 5 C py 227 -11.183930 8 C py
197 11.102278 7 C px 255 -10.485403 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830155D-01
MO Center= 1.4D-01, 1.6D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.288748 5 C px 47 10.193126 2 C s
138 10.235553 5 C s 225 10.178917 8 C s
196 -9.974936 7 C s 51 8.969188 2 C s
254 -7.212751 9 C s 283 -6.909449 10 C s
80 6.343557 3 C s 168 6.071040 6 C px
Vector 121 Occ=0.000000D+00 E= 6.880308D-01
MO Center= 4.4D-01, 3.6D-02, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.430387 2 C s 225 -15.023608 8 C s
284 11.307657 10 C px 139 11.064247 5 C px
80 9.436901 3 C s 81 9.295198 3 C px
283 8.519033 10 C s 256 8.295677 9 C py
167 -7.879687 6 C s 285 -7.199760 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039658D-01
MO Center= 1.0D+00, 2.4D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.215069 8 C s 196 -9.762072 7 C s
138 6.429893 5 C s 283 -6.426162 10 C s
284 -6.169658 10 C px 6 4.990454 1 Cl s
22 -3.306810 1 Cl s 250 2.837429 9 C s
256 -2.779101 9 C py 52 -2.239533 2 C px
Vector 123 Occ=0.000000D+00 E= 7.093760D-01
MO Center= -1.0D-01, -1.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.872180 9 C s 80 20.187828 3 C s
284 13.210243 10 C px 196 11.468682 7 C s
51 -8.772498 2 C s 225 -8.718775 8 C s
139 8.119735 5 C px 140 -8.092202 5 C py
255 7.191434 9 C px 6 6.232483 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199923D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.287166 8 C s 196 -10.170791 7 C s
284 -7.133877 10 C px 51 -6.297467 2 C s
283 -5.146034 10 C s 254 4.820616 9 C s
138 4.785388 5 C s 80 -3.338352 3 C s
81 -3.275330 3 C px 256 -3.231890 9 C py
Vector 125 Occ=0.000000D+00 E= 7.251964D-01
MO Center= 8.9D-01, -2.2D-02, -1.3D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.252053 3 C s 80 -5.495519 3 C s
283 -4.727054 10 C s 255 -4.570604 9 C px
227 -4.422354 8 C py 279 4.259524 10 C s
6 -4.121237 1 Cl s 225 4.078152 8 C s
284 -3.862838 10 C px 51 3.753545 2 C s
Vector 126 Occ=0.000000D+00 E= 7.288008D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.217294 8 C s 51 15.234709 2 C s
192 -9.665766 7 C s 255 9.433123 9 C px
82 8.448267 3 C py 81 8.294557 3 C px
76 -8.045722 3 C s 283 7.536942 10 C s
140 -6.710144 5 C py 227 6.387897 8 C py
Vector 127 Occ=0.000000D+00 E= 7.478357D-01
MO Center= 1.6D-01, -5.8D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.918689 2 C s 80 -16.460581 3 C s
284 -14.321117 10 C px 255 -13.170275 9 C px
76 -12.376078 3 C s 227 -11.401261 8 C py
168 10.623917 6 C px 254 9.681083 9 C s
140 8.916085 5 C py 197 8.782896 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565287D-01
MO Center= 7.6D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.398761 2 C s 168 10.537379 6 C px
80 10.370353 3 C s 196 -9.124409 7 C s
81 8.901075 3 C px 225 -8.717617 8 C s
279 7.997808 10 C s 254 -7.611154 9 C s
250 -7.487169 9 C s 169 7.437877 6 C py
Vector 129 Occ=0.000000D+00 E= 7.674505D-01
MO Center= 1.2D+00, 3.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.582202 2 C s 225 -15.196538 8 C s
196 13.617920 7 C s 227 -12.722812 8 C py
80 -11.831141 3 C s 167 11.280458 6 C s
138 -10.920058 5 C s 139 -10.919232 5 C px
255 -10.808915 9 C px 197 8.403888 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705436D-01
MO Center= 1.1D+00, 1.3D-01, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.880029 3 C s 51 -17.323732 2 C s
284 9.892364 10 C px 254 -9.698291 9 C s
138 9.381790 5 C s 256 6.966258 9 C py
285 -6.769272 10 C py 225 -6.555503 8 C s
255 6.490736 9 C px 283 5.940579 10 C s
Vector 131 Occ=0.000000D+00 E= 7.801140D-01
MO Center= 6.4D-01, 7.8D-02, -9.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.354873 2 C s 139 15.112794 5 C px
80 14.237329 3 C s 254 -12.903556 9 C s
285 -9.824636 10 C py 163 8.730530 6 C s
196 -8.176867 7 C s 81 8.097010 3 C px
167 -7.912834 6 C s 138 7.257437 5 C s
Vector 132 Occ=0.000000D+00 E= 7.829920D-01
MO Center= 1.9D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.718283 8 C s 51 -19.064514 2 C s
196 -17.950052 7 C s 221 -16.132052 8 C s
284 -13.154227 10 C px 226 -10.955123 8 C px
283 -10.702079 10 C s 138 10.453275 5 C s
250 10.393596 9 C s 254 8.702712 9 C s
Vector 133 Occ=0.000000D+00 E= 7.928420D-01
MO Center= 1.6D+00, 6.0D-02, -3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.581272 8 C s 254 -22.575760 9 C s
283 -22.629392 10 C s 139 14.659499 5 C px
221 -14.720388 8 C s 138 14.091968 5 C s
80 12.515009 3 C s 250 11.619968 9 C s
256 -10.902495 9 C py 227 -8.871006 8 C py
Vector 134 Occ=0.000000D+00 E= 8.004398D-01
MO Center= 1.0D+00, -5.7D-03, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.526630 7 C s 139 -17.644164 5 C px
51 -17.287390 2 C s 225 -16.477760 8 C s
138 -14.951448 5 C s 192 -12.585222 7 C s
168 -11.251607 6 C px 163 10.173210 6 C s
167 9.351981 6 C s 80 -8.740128 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102676D-01
MO Center= -8.6D-03, 1.3D-02, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.725914 2 C s 138 -10.467511 5 C s
80 -10.251237 3 C s 196 9.144987 7 C s
22 -7.404587 1 Cl s 221 6.692044 8 C s
225 -5.683611 8 C s 192 -5.358094 7 C s
54 -5.067749 2 C pz 301 -4.417546 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120258D-01
MO Center= 8.4D-01, -8.4D-02, -6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.313523 2 C s 196 23.653455 7 C s
138 -13.508246 5 C s 254 -11.760621 9 C s
82 9.484724 3 C py 167 -8.960537 6 C s
80 -8.850366 3 C s 226 8.369933 8 C px
285 8.217902 10 C py 81 8.033375 3 C px
Vector 137 Occ=0.000000D+00 E= 8.201285D-01
MO Center= 1.3D+00, 5.3D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.313640 9 C s 225 19.812209 8 C s
139 14.525848 5 C px 196 14.554074 7 C s
168 -14.308219 6 C px 140 -12.294999 5 C py
167 -11.938982 6 C s 256 -10.339591 9 C py
283 -9.929289 10 C s 250 8.985962 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281216D-01
MO Center= 1.5D+00, 1.2D+00, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.638768 8 C s 254 -16.214358 9 C s
80 11.466518 3 C s 139 11.332696 5 C px
226 -10.037894 8 C px 168 -9.937805 6 C px
283 -9.146177 10 C s 138 8.833436 5 C s
140 -7.840533 5 C py 169 7.435832 6 C py
Vector 139 Occ=0.000000D+00 E= 8.294951D-01
MO Center= 1.1D+00, 7.2D-01, -1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -13.693886 8 C s 167 12.588129 6 C s
168 12.572410 6 C px 254 12.286513 9 C s
139 -10.558543 5 C px 140 8.950558 5 C py
192 -8.937681 7 C s 80 -8.691950 3 C s
284 -8.074344 10 C px 250 7.245073 9 C s
Vector 140 Occ=0.000000D+00 E= 8.419487D-01
MO Center= 7.5D-01, 8.1D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.751788 9 C s 80 -13.909532 3 C s
196 -12.925081 7 C s 139 -10.347687 5 C px
140 9.127171 5 C py 51 8.089061 2 C s
134 7.758732 5 C s 284 -7.198252 10 C px
168 6.341632 6 C px 221 -5.401693 8 C s
Vector 141 Occ=0.000000D+00 E= 8.523583D-01
MO Center= 5.4D-01, 2.4D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.971359 9 C s 225 -11.837098 8 C s
134 -10.955457 5 C s 256 9.693350 9 C py
283 9.475600 10 C s 76 8.986530 3 C s
196 -9.023846 7 C s 250 -8.174215 9 C s
51 7.668923 2 C s 227 5.861244 8 C py
Vector 142 Occ=0.000000D+00 E= 8.542507D-01
MO Center= 9.4D-01, 3.1D-01, -1.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.753009 9 C s 76 11.901923 3 C s
51 9.534936 2 C s 196 9.460125 7 C s
168 -8.680159 6 C px 284 8.607349 10 C px
167 -8.422628 6 C s 279 7.966311 10 C s
80 6.998355 3 C s 134 -6.425377 5 C s
Vector 143 Occ=0.000000D+00 E= 8.701029D-01
MO Center= 7.5D-01, 1.3D-01, -9.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.224920 5 C s 80 -6.989323 3 C s
192 -6.191963 7 C s 196 5.931774 7 C s
225 5.515872 8 C s 221 -4.938756 8 C s
138 -3.691219 5 C s 168 -3.621519 6 C px
81 -3.565960 3 C px 281 -3.576128 10 C py
Vector 144 Occ=0.000000D+00 E= 8.773432D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.431363 6 C s 196 -8.032776 7 C s
51 7.966617 2 C s 225 6.210652 8 C s
254 5.121324 9 C s 76 -5.052093 3 C s
279 -4.351506 10 C s 284 -3.987251 10 C px
82 3.901092 3 C py 167 -3.634871 6 C s
Vector 145 Occ=0.000000D+00 E= 8.865622D-01
MO Center= 5.0D-01, 5.2D-01, -7.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.627105 3 C s 138 8.691991 5 C s
279 8.163501 10 C s 196 -7.079074 7 C s
254 -6.687059 9 C s 163 -6.001117 6 C s
168 5.929645 6 C px 197 5.613063 7 C px
225 -4.411595 8 C s 109 -4.205103 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101961D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.078142 3 C s 139 4.329100 5 C px
284 4.109687 10 C px 254 -3.991177 9 C s
192 3.467186 7 C s 255 2.917068 9 C px
6 -2.696325 1 Cl s 225 -2.655957 8 C s
283 2.654131 10 C s 168 -2.581686 6 C px
Vector 147 Occ=0.000000D+00 E= 9.224178D-01
MO Center= 1.5D+00, 3.1D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.214427 6 C s 192 -15.823332 7 C s
279 15.051735 10 C s 250 -14.178711 9 C s
134 -13.417369 5 C s 221 12.581742 8 C s
227 8.430506 8 C py 254 7.870691 9 C s
255 6.760660 9 C px 225 -6.137671 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382266D-01
MO Center= 3.1D-01, 9.4D-02, -8.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.944423 6 C s 192 -12.757920 7 C s
51 8.436938 2 C s 80 -7.482908 3 C s
227 -6.607013 8 C py 168 6.291832 6 C px
255 -6.071743 9 C px 134 -5.725028 5 C s
221 5.445079 8 C s 139 -5.371560 5 C px
Vector 149 Occ=0.000000D+00 E= 9.603558D-01
MO Center= 9.1D-01, 1.4D-01, -1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.258018 5 C px 196 -11.101368 7 C s
51 10.794114 2 C s 80 9.906358 3 C s
47 -8.163191 2 C s 192 7.088057 7 C s
138 6.911428 5 C s 168 5.702574 6 C px
254 -5.697236 9 C s 250 5.283962 9 C s
Vector 150 Occ=0.000000D+00 E= 9.636750D-01
MO Center= 4.7D-01, -9.3D-02, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.674939 8 C py 80 10.856644 3 C s
283 10.219097 10 C s 255 9.722270 9 C px
284 9.675984 10 C px 225 -7.599530 8 C s
51 -7.289930 2 C s 256 7.172107 9 C py
197 -6.776232 7 C px 167 -6.594959 6 C s
Vector 151 Occ=0.000000D+00 E= 9.727477D-01
MO Center= 9.5D-01, 7.3D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.920668 2 C s 168 -11.886002 6 C px
225 10.837982 8 C s 197 -9.908079 7 C px
227 9.576978 8 C py 167 -8.181989 6 C s
165 7.422748 6 C py 51 -6.687399 2 C s
80 -6.269921 3 C s 221 -5.941510 8 C s
Vector 152 Occ=0.000000D+00 E= 9.931581D-01
MO Center= 6.2D-01, -1.7D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.544514 6 C px 283 -7.442743 10 C s
51 6.583862 2 C s 196 -6.524856 7 C s
227 -5.621650 8 C py 197 5.129919 7 C px
82 4.725716 3 C py 225 4.740103 8 C s
163 4.482174 6 C s 256 -4.427204 9 C py
Vector 153 Occ=0.000000D+00 E= 1.010917D+00
MO Center= 5.9D-01, 6.1D-02, -2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.578431 8 C s 134 4.513696 5 C s
196 3.381301 7 C s 168 -2.875046 6 C px
279 -2.699223 10 C s 80 -2.574079 3 C s
81 -2.286004 3 C px 283 -2.120743 10 C s
139 -1.924212 5 C px 51 -1.856455 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018540D+00
MO Center= 4.5D-01, 1.4D-01, 7.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.837904 5 C py 163 -10.696599 6 C s
284 9.896795 10 C px 167 -8.705104 6 C s
280 -8.706494 10 C px 168 -8.367788 6 C px
227 7.993542 8 C py 255 7.699023 9 C px
47 -7.508874 2 C s 80 7.312526 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035560D+00
MO Center= 6.1D-01, 3.4D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.395388 2 C s 192 -9.206582 7 C s
279 7.051648 10 C s 51 -6.222329 2 C s
250 -5.694732 9 C s 221 5.045851 8 C s
167 4.954931 6 C s 76 -4.918995 3 C s
284 -4.361997 10 C px 225 4.172311 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077616D+00
MO Center= 5.1D-01, -5.1D-03, 2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.327267 5 C s 76 -8.678930 3 C s
51 -5.454113 2 C s 225 4.584670 8 C s
254 4.434611 9 C s 284 -4.376315 10 C px
196 -4.152977 7 C s 77 -3.952598 3 C px
163 -3.749201 6 C s 279 -3.201179 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086199D+00
MO Center= 3.6D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.930851 5 C s 136 -8.283555 5 C py
78 7.624786 3 C py 254 7.044341 9 C s
109 -5.910785 4 O s 139 -5.639038 5 C px
163 5.404694 6 C s 168 -4.932679 6 C px
80 -4.192060 3 C s 227 4.188075 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133376D+00
MO Center= 1.1D+00, 7.3D-03, 8.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.223798 9 C s 221 18.845945 8 C s
192 -18.407181 7 C s 134 -16.959670 5 C s
279 15.709045 10 C s 163 14.499290 6 C s
252 -9.602982 9 C py 222 -8.698408 8 C px
47 8.003072 2 C s 80 7.997464 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149528D+00
MO Center= 8.9D-01, 3.0D-01, 1.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.852010 10 C s 250 -12.191477 9 C s
221 7.124244 8 C s 136 6.669727 5 C py
135 -6.166832 5 C px 281 5.887287 10 C py
168 4.891824 6 C px 197 4.775289 7 C px
227 -4.790492 8 C py 77 -4.661530 3 C px
Vector 160 Occ=0.000000D+00 E= 1.153997D+00
MO Center= 1.1D-01, -2.2D-03, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.349214 5 C px 163 -6.146988 6 C s
77 5.732451 3 C px 76 5.395813 3 C s
168 -5.126756 6 C px 196 4.912674 7 C s
283 4.716761 10 C s 284 4.660391 10 C px
105 4.032019 4 O s 227 3.975772 8 C py
Vector 161 Occ=0.000000D+00 E= 1.168319D+00
MO Center= 5.0D-01, 1.3D-01, -1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.243972 10 C s 250 -12.516285 9 C s
221 11.511120 8 C s 254 10.811194 9 C s
80 -8.821135 3 C s 192 -8.674203 7 C s
139 -8.231366 5 C px 281 8.252234 10 C py
136 7.606457 5 C py 135 -6.169455 5 C px
Vector 162 Occ=0.000000D+00 E= 1.181853D+00
MO Center= 2.6D-01, 1.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.338712 3 C s 135 7.200701 5 C px
136 6.804028 5 C py 80 -6.633745 3 C s
134 -6.493132 5 C s 163 -6.524560 6 C s
279 5.752817 10 C s 221 5.362233 8 C s
196 4.945850 7 C s 225 4.843406 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194438D+00
MO Center= 7.1D-01, -3.6D-02, 5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.381392 9 C s 134 8.242249 5 C s
76 -7.794878 3 C s 139 -7.432186 5 C px
135 -6.349566 5 C px 80 -5.744711 3 C s
51 -5.584595 2 C s 279 4.806630 10 C s
283 4.775558 10 C s 82 -3.954650 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199013D+00
MO Center= 6.3D-01, 4.6D-01, 2.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.487921 10 C s 136 7.802514 5 C py
192 -7.584613 7 C s 134 -7.478750 5 C s
254 7.364713 9 C s 138 -7.103777 5 C s
164 7.126029 6 C px 139 -6.415932 5 C px
80 -6.158558 3 C s 135 -5.949658 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224884D+00
MO Center= 7.9D-03, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.616022 9 C s 80 5.409234 3 C s
76 -4.397413 3 C s 225 -4.396803 8 C s
196 -4.259594 7 C s 136 -3.160598 5 C py
109 3.109881 4 O s 138 2.961907 5 C s
284 2.965778 10 C px 51 -2.763935 2 C s
Vector 166 Occ=0.000000D+00 E= 1.236027D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.211050 6 C s 279 -4.375057 10 C s
192 -2.429344 7 C s 80 -2.278396 3 C s
82 2.197037 3 C py 136 -2.202175 5 C py
81 2.039474 3 C px 51 1.909005 2 C s
281 -1.642030 10 C py 165 -1.610856 6 C py
Vector 167 Occ=0.000000D+00 E= 1.243056D+00
MO Center= 2.8D-01, 4.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.483039 5 C s 192 13.411265 7 C s
163 -13.327680 6 C s 279 -11.293511 10 C s
250 10.565047 9 C s 135 9.316063 5 C px
221 -8.578463 8 C s 281 -7.653351 10 C py
252 6.143840 9 C py 164 -5.979700 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252041D+00
MO Center= 1.5D-01, 2.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.025071 6 C s 167 9.743938 6 C s
134 -9.684676 5 C s 51 -8.093970 2 C s
139 -7.964952 5 C px 221 7.569659 8 C s
47 -7.450974 2 C s 168 7.385850 6 C px
80 -6.519240 3 C s 254 6.493011 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263261D+00
MO Center= -5.1D-01, 3.7D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.984104 5 C px 80 6.188473 3 C s
134 -4.949566 5 C s 279 4.958927 10 C s
284 4.917003 10 C px 250 -4.771379 9 C s
254 -4.589647 9 C s 167 -4.556375 6 C s
285 -4.171432 10 C py 255 3.901028 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277107D+00
MO Center= 6.6D-01, 3.5D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.264412 10 C s 76 -10.848639 3 C s
135 -10.651751 5 C px 51 -9.114428 2 C s
221 7.604042 8 C s 139 -6.925998 5 C px
254 6.479963 9 C s 77 -6.094382 3 C px
82 -5.754398 3 C py 281 5.314819 10 C py
Vector 171 Occ=0.000000D+00 E= 1.289154D+00
MO Center= -9.5D-02, 2.2D-01, 3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.147217 10 C s 134 -15.061047 5 C s
250 -12.047269 9 C s 221 9.782896 8 C s
163 9.220677 6 C s 192 -8.955912 7 C s
281 8.021299 10 C py 135 -7.950217 5 C px
196 6.807026 7 C s 47 -5.297653 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297405D+00
MO Center= -1.0D+00, 3.8D-01, 4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.708292 2 C s 105 -5.708316 4 O s
134 -5.529659 5 C s 51 -4.990563 2 C s
78 4.529079 3 C py 80 3.638125 3 C s
254 -3.161058 9 C s 192 -3.040619 7 C s
76 -2.933567 3 C s 6 -2.784343 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315404D+00
MO Center= -2.7D-01, 4.2D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.793626 2 C s 225 -10.575968 8 C s
81 7.741207 3 C px 47 7.250837 2 C s
284 6.524491 10 C px 254 -5.534963 9 C s
139 5.441947 5 C px 82 5.310972 3 C py
167 -5.279968 6 C s 83 -4.852911 3 C pz
Vector 174 Occ=0.000000D+00 E= 1.315520D+00
MO Center= 1.1D+00, 5.0D-01, -7.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.362034 3 C s 250 -11.593849 9 C s
279 10.958876 10 C s 47 -7.484914 2 C s
167 -7.478455 6 C s 168 -7.205889 6 C px
134 -6.961478 5 C s 196 6.486112 7 C s
227 6.432317 8 C py 197 -6.230805 7 C px
Vector 175 Occ=0.000000D+00 E= 1.335195D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.033622 10 C s 51 3.945624 2 C s
192 -3.897521 7 C s 80 -3.612663 3 C s
283 -3.076316 10 C s 196 -2.890343 7 C s
47 2.848080 2 C s 284 -2.829825 10 C px
140 2.798404 5 C py 168 2.782333 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347003D+00
MO Center= 8.7D-01, 1.2D+00, -3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.210293 7 C s 279 -10.401598 10 C s
76 8.821302 3 C s 164 -7.805834 6 C px
135 7.692130 5 C px 134 -6.953789 5 C s
225 -6.975305 8 C s 196 -6.684431 7 C s
80 6.393831 3 C s 163 -5.360328 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358826D+00
MO Center= 9.0D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.471786 5 C s 250 -8.290210 9 C s
227 6.883541 8 C py 167 -6.524424 6 C s
80 -6.118124 3 C s 197 -6.098687 7 C px
168 -5.896714 6 C px 254 5.648082 9 C s
223 -5.061264 8 C py 138 -4.715502 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365815D+00
MO Center= 5.7D-01, 3.7D-01, 1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.490191 7 C s 279 -7.435159 10 C s
227 7.261424 8 C py 167 -7.032655 6 C s
251 -6.193400 9 C px 255 6.223058 9 C px
168 -5.608562 6 C px 223 -5.619815 8 C py
47 -5.256837 2 C s 105 4.818482 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384303D+00
MO Center= 2.6D-01, 5.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.804177 3 C s 51 -13.053369 2 C s
225 11.794198 8 C s 134 -11.298559 5 C s
135 9.749318 5 C px 168 -8.975068 6 C px
163 -8.829747 6 C s 77 8.071470 3 C px
221 6.348589 8 C s 192 -5.691106 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396202D+00
MO Center= -4.2D-01, 6.9D-02, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.894597 2 C s 82 5.028280 3 C py
250 -4.775343 9 C s 280 4.743592 10 C px
163 4.691850 6 C s 135 -4.209918 5 C px
78 4.092441 3 C py 136 -3.881258 5 C py
221 3.468108 8 C s 134 3.443599 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401988D+00
MO Center= -2.4D-01, 6.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.299689 3 C s 254 6.055278 9 C s
196 -5.707525 7 C s 47 5.540162 2 C s
81 -5.552161 3 C px 136 -5.566733 5 C py
51 -5.355312 2 C s 167 5.253598 6 C s
163 4.743878 6 C s 78 4.146108 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420018D+00
MO Center= 4.0D-01, 9.7D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.967638 2 C s 192 -5.469704 7 C s
134 -5.299594 5 C s 77 3.120282 3 C px
135 2.895423 5 C px 225 2.820256 8 C s
138 2.533164 5 C s 283 -2.465399 10 C s
254 -2.451443 9 C s 6 -2.432539 1 Cl s
Vector 183 Occ=0.000000D+00 E= 1.439073D+00
MO Center= 1.1D+00, 8.1D-02, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.535893 9 C s 280 -7.422235 10 C px
251 -6.291154 9 C px 196 5.323868 7 C s
279 -4.832499 10 C s 225 -4.660151 8 C s
136 4.142838 5 C py 138 -3.594913 5 C s
168 -3.490623 6 C px 283 3.333538 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456427D+00
MO Center= 6.6D-01, 4.0D-01, -2.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.318186 5 C s 279 -10.460797 10 C s
163 -9.195488 6 C s 105 -9.020218 4 O s
76 8.426975 3 C s 168 -5.008475 6 C px
283 4.862583 10 C s 80 -4.679436 3 C s
280 -4.702187 10 C px 221 4.598861 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464829D+00
MO Center= -5.6D-02, -1.7D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.290006 3 C s 254 -8.001355 9 C s
250 7.459953 9 C s 284 7.275038 10 C px
192 6.311173 7 C s 280 -6.021891 10 C px
225 -5.448145 8 C s 255 5.428284 9 C px
139 5.124828 5 C px 167 -4.843382 6 C s
Vector 186 Occ=0.000000D+00 E= 1.469948D+00
MO Center= 1.0D+00, 1.6D-01, -2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.750680 10 C s 134 -10.587952 5 C s
254 -8.025498 9 C s 225 7.124609 8 C s
80 6.409201 3 C s 139 6.077487 5 C px
163 -6.077108 6 C s 283 -5.480324 10 C s
192 4.822631 7 C s 138 4.569637 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485787D+00
MO Center= 9.8D-01, 5.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.830032 10 C s 225 7.362022 8 C s
250 -6.644334 9 C s 134 -6.212421 5 C s
136 5.147254 5 C py 283 -5.113868 10 C s
76 -4.807204 3 C s 256 -4.680606 9 C py
51 4.575571 2 C s 196 -4.319418 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498441D+00
MO Center= 1.1D+00, 1.2D-01, -8.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.697139 7 C s 225 -7.403050 8 C s
76 6.854925 3 C s 250 -6.284217 9 C s
284 6.071014 10 C px 51 5.521443 2 C s
105 4.878748 4 O s 77 4.714555 3 C px
279 4.156526 10 C s 254 -4.080715 9 C s
Vector 189 Occ=0.000000D+00 E= 1.504512D+00
MO Center= 9.5D-01, -3.5D-01, -4.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.101531 10 C s 250 -8.752138 9 C s
134 -7.381146 5 C s 80 -7.282579 3 C s
192 7.119806 7 C s 76 6.185643 3 C s
275 -4.679167 10 C s 254 4.486077 9 C s
138 -4.160166 5 C s 47 3.966594 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509354D+00
MO Center= 1.4D+00, 7.5D-01, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.490356 9 C s 192 -7.743902 7 C s
221 -6.126867 8 C s 223 5.271623 8 C py
279 4.288432 10 C s 252 4.133977 9 C py
134 3.274797 5 C s 196 3.177314 7 C s
227 -2.932838 8 C py 283 -2.626814 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516249D+00
MO Center= 1.2D+00, 1.5D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.149303 5 C s 250 -10.752888 9 C s
80 -9.702139 3 C s 139 -8.325681 5 C px
254 8.089534 9 C s 280 7.933209 10 C px
279 6.393154 10 C s 251 6.167024 9 C px
285 4.632787 10 C py 76 -4.546214 3 C s
Vector 192 Occ=0.000000D+00 E= 1.525258D+00
MO Center= 1.3D+00, 5.3D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.693611 9 C s 221 -11.806114 8 C s
163 10.270732 6 C s 252 8.165366 9 C py
136 -7.680451 5 C py 223 7.452572 8 C py
76 7.109066 3 C s 227 -7.085781 8 C py
283 -6.875735 10 C s 255 -6.659160 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545096D+00
MO Center= 1.9D+00, 1.3D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.574354 8 C s 250 6.996595 9 C s
139 6.648166 5 C px 134 -6.268445 5 C s
167 -5.837587 6 C s 51 5.052513 2 C s
221 -4.891904 8 C s 227 3.898432 8 C py
82 3.696542 3 C py 223 -3.710414 8 C py
Vector 194 Occ=0.000000D+00 E= 1.547189D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.347258 5 C s 192 -7.837097 7 C s
80 6.198380 3 C s 163 -6.082065 6 C s
255 5.923237 9 C px 225 -4.749078 8 C s
221 4.722108 8 C s 51 -4.293094 2 C s
283 4.151537 10 C s 222 -3.782576 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561983D+00
MO Center= 4.2D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.413375 5 C py 163 -6.899417 6 C s
165 6.352212 6 C py 164 6.252500 6 C px
135 6.174331 5 C px 196 6.195683 7 C s
134 5.927911 5 C s 51 5.857248 2 C s
167 -5.845350 6 C s 105 5.647548 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574821D+00
MO Center= 1.3D+00, 3.5D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.787851 10 C s 136 6.535246 5 C py
221 6.498444 8 C s 192 -6.121939 7 C s
250 -5.652972 9 C s 252 -4.342983 9 C py
164 3.768768 6 C px 223 -3.615871 8 C py
281 3.370644 10 C py 255 3.205834 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581265D+00
MO Center= 1.3D+00, 5.7D-02, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.670065 8 C s 80 -9.155419 3 C s
254 7.642771 9 C s 138 -6.810064 5 C s
169 -6.417948 6 C py 196 6.091368 7 C s
192 -5.321327 7 C s 197 -4.983140 7 C px
139 -4.936356 5 C px 227 4.552700 8 C py
Vector 198 Occ=0.000000D+00 E= 1.599574D+00
MO Center= -5.6D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.247471 2 C s 283 -7.105662 10 C s
225 6.455065 8 C s 254 -6.318219 9 C s
196 6.068933 7 C s 250 -5.354883 9 C s
136 -5.325650 5 C py 280 5.114967 10 C px
227 -4.828805 8 C py 221 -4.701644 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626908D+00
MO Center= 1.4D-01, 4.6D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.928790 5 C py 279 8.988655 10 C s
163 -8.407088 6 C s 192 7.782936 7 C s
168 -6.760157 6 C px 281 6.764209 10 C py
196 6.643590 7 C s 76 6.370709 3 C s
165 5.332378 6 C py 254 -4.655839 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635595D+00
MO Center= 1.1D+00, 4.3D-01, -9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.562502 7 C s 134 13.113592 5 C s
279 -11.551156 10 C s 163 -10.251452 6 C s
221 -9.966415 8 C s 250 9.891614 9 C s
47 -6.716088 2 C s 281 -5.011099 10 C py
222 4.497153 8 C px 136 -4.470665 5 C py
Vector 201 Occ=0.000000D+00 E= 1.656106D+00
MO Center= 9.6D-02, 6.5D-02, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.095084 8 C s 47 8.820897 2 C s
163 -6.751049 6 C s 168 -6.495385 6 C px
51 -6.009798 2 C s 134 5.216291 5 C s
165 4.883669 6 C py 136 4.758407 5 C py
135 4.037109 5 C px 43 -4.008230 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675475D+00
MO Center= -1.8D-01, -2.2D-01, 7.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.715837 2 C s 80 -16.469003 3 C s
134 16.537601 5 C s 279 -15.299012 10 C s
254 11.716509 9 C s 76 -11.079126 3 C s
47 9.598028 2 C s 163 -8.485226 6 C s
138 -8.341053 5 C s 284 -7.065193 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688269D+00
MO Center= 1.4D+00, 3.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.511798 8 C s 196 -15.740307 7 C s
221 -11.762497 8 C s 138 8.235608 5 C s
192 7.886836 7 C s 283 -7.665879 10 C s
226 -7.208147 8 C px 134 -6.603155 5 C s
250 6.199310 9 C s 284 -5.733071 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695730D+00
MO Center= 1.9D+00, 5.2D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.916975 8 C s 221 -17.414204 8 C s
192 16.159697 7 C s 250 14.723634 9 C s
196 -14.500565 7 C s 279 -12.657935 10 C s
138 11.020047 5 C s 283 -9.921101 10 C s
51 -9.282497 2 C s 163 -9.191172 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704160D+00
MO Center= 1.1D+00, 8.4D-01, 1.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.392292 9 C s 163 18.968225 6 C s
51 18.489872 2 C s 139 14.239935 5 C px
192 -12.560894 7 C s 196 11.388285 7 C s
225 10.671544 8 C s 140 -10.003043 5 C py
283 -9.713779 10 C s 167 -9.432186 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708671D+00
MO Center= 8.4D-01, -5.9D-01, 2.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.657856 7 C s 279 -16.876822 10 C s
51 -13.993098 2 C s 250 13.035026 9 C s
134 9.561513 5 C s 254 -8.550107 9 C s
163 -8.101519 6 C s 140 -7.891814 5 C py
168 -7.191923 6 C px 221 -5.945709 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746627D+00
MO Center= 1.2D-02, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.928150 7 C s 76 7.821569 3 C s
134 -7.845433 5 C s 138 -6.829279 5 C s
47 -6.599456 2 C s 163 6.275138 6 C s
72 -4.304587 3 C s 225 -4.180718 8 C s
139 -4.102290 5 C px 80 -4.063916 3 C s
Vector 208 Occ=0.000000D+00 E= 1.780204D+00
MO Center= 6.6D-01, 5.1D-01, 8.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.683434 2 C s 80 4.657861 3 C s
135 4.013330 5 C px 138 3.747548 5 C s
225 3.724760 8 C s 76 3.277514 3 C s
254 -2.836687 9 C s 285 -2.615273 10 C py
78 2.523206 3 C py 139 2.511872 5 C px
Vector 209 Occ=0.000000D+00 E= 1.815147D+00
MO Center= -7.3D-01, 3.2D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.943517 2 C s 51 -9.881233 2 C s
168 -7.260450 6 C px 135 5.848665 5 C px
77 5.746236 3 C px 80 5.076646 3 C s
134 -4.816422 5 C s 140 -4.681748 5 C py
225 4.624669 8 C s 255 4.508772 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852177D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.036169 6 C px 227 -8.397083 8 C py
167 7.764081 6 C s 197 7.310385 7 C px
134 -6.276123 5 C s 255 -5.826382 9 C px
51 5.340165 2 C s 165 -5.239698 6 C py
140 5.144184 5 C py 136 -5.060596 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870686D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.688518 5 C s 250 7.457153 9 C s
279 -7.251074 10 C s 163 -6.381428 6 C s
281 -5.047722 10 C py 76 -4.537731 3 C s
6 3.758394 1 Cl s 330 3.415398 14 H s
221 -3.058939 8 C s 168 2.753698 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894820D+00
MO Center= 2.0D-01, -2.8D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.402270 1 Cl s 227 5.903339 8 C py
197 -4.590310 7 C px 283 4.564944 10 C s
255 4.450900 9 C px 47 -3.867156 2 C s
168 -3.685067 6 C px 284 3.695155 10 C px
167 -3.290472 6 C s 169 -3.251194 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919973D+00
MO Center= -7.3D-01, -1.3D-01, -7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.121219 1 Cl s 225 -4.358678 8 C s
47 -3.708872 2 C s 22 -3.402350 1 Cl s
37 -3.256231 1 Cl dzz 139 -3.151017 5 C px
32 -3.116438 1 Cl dxx 35 -3.107275 1 Cl dyy
135 -2.816485 5 C px 167 2.488606 6 C s
Vector 214 Occ=0.000000D+00 E= 1.947394D+00
MO Center= 4.6D-01, 6.9D-01, 2.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.449449 6 C s 227 -4.155711 8 C py
197 3.983451 7 C px 284 -3.367970 10 C px
255 -3.282572 9 C px 283 -3.247534 10 C s
340 3.202852 15 H s 51 -3.179343 2 C s
169 3.164172 6 C py 138 2.975046 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970094D+00
MO Center= -5.9D-01, 3.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.236222 1 Cl s 279 7.197555 10 C s
250 -4.493135 9 C s 136 4.402079 5 C py
281 3.002383 10 C py 135 -2.824571 5 C px
47 -2.730117 2 C s 35 -2.235522 1 Cl dyy
254 2.244223 9 C s 22 -2.219757 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054020D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.984684 2 C s 6 -6.149274 1 Cl s
43 -4.601857 2 C s 90 3.857932 3 C dxx
105 -3.609023 4 O s 72 2.879001 3 C s
64 -2.803937 2 C dyy 148 -2.732362 5 C dxx
66 -2.656171 2 C dzz 22 2.642150 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.126982D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.214380 8 C s 135 4.238784 5 C px
223 -4.256981 8 C py 251 -3.948965 9 C px
280 -3.279571 10 C px 279 -3.204142 10 C s
294 3.196583 10 C dxy 136 3.177779 5 C py
252 -3.033539 9 C py 165 2.913022 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151314D+00
MO Center= 2.0D+00, 1.9D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.829996 9 C s 279 -4.834693 10 C s
265 4.297890 9 C dxy 294 3.677482 10 C dxy
236 3.605028 8 C dxy 51 3.579629 2 C s
223 3.089995 8 C py 254 2.416077 9 C s
136 -2.402325 5 C py 196 -2.284532 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188573D+00
MO Center= 5.6D-01, 1.2D+00, -2.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.868876 7 C s 134 -3.221639 5 C s
207 -2.968645 7 C dxy 135 2.824409 5 C px
51 2.786572 2 C s 225 -2.574939 8 C s
151 -2.558899 5 C dyy 164 -2.463690 6 C px
238 -2.042727 8 C dyy 254 -2.008698 9 C s
Vector 220 Occ=0.000000D+00 E= 2.200528D+00
MO Center= 8.7D-01, 9.4D-01, -5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.294901 8 C dyy 265 -4.630950 9 C dxy
207 4.059179 7 C dxy 279 4.028528 10 C s
178 3.949204 6 C dxy 294 -3.716969 10 C dxy
136 3.414550 5 C py 206 -3.306499 7 C dxx
130 -3.179583 5 C s 47 -3.076722 2 C s
Vector 221 Occ=0.000000D+00 E= 2.239766D+00
MO Center= 3.1D-01, 7.2D-01, 7.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.687872 3 C s 275 -5.409640 10 C s
134 -5.055189 5 C s 151 4.748954 5 C dyy
177 -4.531501 6 C dxx 130 4.135092 5 C s
149 -4.134855 5 C dxy 296 -3.613066 10 C dyy
196 -3.514175 7 C s 188 3.424257 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295665D+00
MO Center= -1.4D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.700062 16 H s 149 4.283877 5 C dxy
246 4.018087 9 C s 91 3.996961 3 C dxy
296 -3.936217 10 C dyy 293 -3.904336 10 C dxx
76 3.555463 3 C s 148 3.560487 5 C dxx
275 -3.533245 10 C s 267 3.420119 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396369D+00
MO Center= 3.3D-01, 3.8D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.338337 10 C dxy 350 -6.330940 16 H s
178 -5.038178 6 C dxy 148 -4.937108 5 C dxx
254 -4.729485 9 C s 296 4.634253 10 C dyy
284 4.511781 10 C px 320 -4.153727 13 H s
225 -4.038010 8 C s 151 4.015468 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423614D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.627774 9 C s 51 -2.182508 2 C s
196 2.175967 7 C s 320 1.817960 13 H s
330 -1.805886 14 H s 235 1.792831 8 C dxx
17 1.651451 1 Cl py 148 1.654367 5 C dxx
77 -1.642341 3 C px 178 1.576896 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455555D+00
MO Center= -2.0D+00, -1.5D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.355792 7 C s 225 -2.320280 8 C s
140 -2.172722 5 C py 47 2.153597 2 C s
284 2.105953 10 C px 255 2.082643 9 C px
178 -1.874311 6 C dxy 283 1.824407 10 C s
51 -1.787420 2 C s 320 -1.730818 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471743D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.658521 15 H s 265 10.036620 9 C dxy
350 -8.520762 16 H s 294 8.193378 10 C dxy
267 -7.920929 9 C dyy 250 6.774538 9 C s
296 6.703076 10 C dyy 330 -6.517362 14 H s
235 6.296940 8 C dxx 246 -6.185169 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517202D+00
MO Center= -2.2D+00, -1.5D+00, -5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.512719 3 C s 51 5.425793 2 C s
134 3.957590 5 C s 225 -2.915281 8 C s
81 2.464379 3 C px 47 2.212089 2 C s
168 2.139947 6 C px 82 2.085592 3 C py
196 -1.770983 7 C s 139 1.634090 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552368D+00
MO Center= -2.3D+00, -1.6D+00, -9.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.704567 3 C s 284 6.522223 10 C px
283 4.488554 10 C s 225 -4.420884 8 C s
254 -4.387401 9 C s 168 -4.337820 6 C px
255 4.068814 9 C px 279 4.065150 10 C s
196 3.838362 7 C s 47 -3.688817 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564563D+00
MO Center= -2.1D+00, -1.6D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.937592 2 C s 50 -1.716627 2 C pz
151 1.481126 5 C dyy 265 1.435061 9 C dxy
294 1.320951 10 C dxy 16 -1.244319 1 Cl px
105 1.223662 4 O s 78 1.215684 3 C py
225 1.215229 8 C s 17 -1.160639 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636638D+00
MO Center= -1.6D+00, -5.2D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.459873 2 C s 149 -3.672625 5 C dxy
196 -3.191606 7 C s 250 -3.183148 9 C s
91 -3.082741 3 C dxy 82 2.981019 3 C py
81 2.938438 3 C px 134 2.519045 5 C s
296 -2.478513 10 C dyy 168 2.405077 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647727D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.676804 3 C s 284 3.926578 10 C px
105 3.864044 4 O s 51 -3.801739 2 C s
254 -3.806127 9 C s 255 3.498205 9 C px
285 -3.103334 10 C py 227 2.648030 8 C py
283 2.633867 10 C s 78 -2.598527 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675351D+00
MO Center= -1.4D+00, -3.3D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.142962 10 C s 196 4.220504 7 C s
149 -4.030466 5 C dxy 51 3.671150 2 C s
91 -3.597737 3 C dxy 138 -3.460067 5 C s
296 -3.378419 10 C dyy 250 -3.314711 9 C s
350 3.305329 16 H s 275 -3.264692 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732593D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.602860 4 O s 78 -5.644884 3 C py
107 -4.478728 4 O py 47 -4.397430 2 C s
134 -4.375337 5 C s 51 -4.042606 2 C s
91 3.671466 3 C dxy 109 3.616778 4 O s
77 3.351944 3 C px 72 -3.142129 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801787D+00
MO Center= -1.0D+00, -8.2D-01, 7.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.963474 1 Cl s 105 -3.211772 4 O s
225 2.733221 8 C s 51 -2.696889 2 C s
134 2.570516 5 C s 196 -2.050886 7 C s
279 -1.603053 10 C s 78 1.574230 3 C py
22 1.472445 1 Cl s 138 1.412396 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819249D+00
MO Center= 8.3D-01, -9.1D-02, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.209896 1 Cl s 51 -3.111762 2 C s
80 2.617214 3 C s 138 2.217482 5 C s
139 2.070826 5 C px 250 2.069169 9 C s
47 -1.911230 2 C s 254 -1.902603 9 C s
196 -1.808883 7 C s 279 -1.678938 10 C s
Vector 236 Occ=0.000000D+00 E= 2.915882D+00
MO Center= -1.9D-01, -4.6D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.008478 3 C s 47 3.033972 2 C s
300 -2.856245 11 H s 196 -2.694093 7 C s
285 -2.567516 10 C py 76 -2.241916 3 C s
256 2.138703 9 C py 284 2.018700 10 C px
138 1.893591 5 C s 255 1.871774 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964914D+00
MO Center= 2.2D+00, 2.5D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.155363 8 C pz 279 1.002204 10 C s
196 -0.879296 7 C s 216 -0.882045 8 C pz
352 -0.865993 16 H s 302 0.844355 11 H s
76 -0.828355 3 C s 135 -0.767061 5 C px
278 -0.759929 10 C pz 168 0.708957 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972388D+00
MO Center= 1.9D+00, 5.4D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.381835 2 C s 139 2.613743 5 C px
254 -2.419810 9 C s 82 2.069800 3 C py
81 1.716660 3 C px 279 -1.649354 10 C s
283 -1.648593 10 C s 83 -1.359026 3 C pz
135 1.362137 5 C px 227 -1.330238 8 C py
Vector 239 Occ=0.000000D+00 E= 2.987005D+00
MO Center= -1.8D-01, -3.9D-01, 5.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.313956 9 C s 51 3.968092 2 C s
310 3.922580 12 H s 80 -3.473869 3 C s
340 3.363717 15 H s 134 2.700312 5 C s
77 -2.523527 3 C px 284 -2.242963 10 C px
135 -2.093122 5 C px 48 2.082389 2 C px
Vector 240 Occ=0.000000D+00 E= 3.011524D+00
MO Center= 1.7D+00, 6.7D-02, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872951 2 C s 254 -3.637333 9 C s
340 -3.096050 15 H s 330 -2.596779 14 H s
310 2.541085 12 H s 196 2.340796 7 C s
139 2.275328 5 C px 250 -2.002540 9 C s
252 -1.957598 9 C py 167 -1.691502 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034826D+00
MO Center= 7.0D-01, 2.5D-01, 9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.060733 2 C s 310 -2.478180 12 H s
81 1.977931 3 C px 139 1.650914 5 C px
163 1.551816 6 C s 135 -1.385670 5 C px
43 1.374768 2 C s 168 1.370827 6 C px
254 -1.241319 9 C s 83 -1.207729 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060335D+00
MO Center= 9.0D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.208360 2 C s 300 -3.900311 11 H s
76 -3.313584 3 C s 78 2.584689 3 C py
163 2.367512 6 C s 135 -2.121864 5 C px
48 1.842987 2 C px 350 1.715779 16 H s
136 -1.479946 5 C py 77 -1.464913 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091840D+00
MO Center= -8.9D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.589001 2 C s 279 2.506591 10 C s
47 -2.299460 2 C s 196 -2.067457 7 C s
134 -1.940747 5 C s 76 1.775949 3 C s
250 -1.755718 9 C s 78 -1.619136 3 C py
310 1.520294 12 H s 254 1.162719 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134139D+00
MO Center= 6.8D-01, 9.5D-01, 1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.806274 13 H s 350 -4.226885 16 H s
163 3.804765 6 C s 281 -3.377453 10 C py
159 -3.201863 6 C s 279 -3.160245 10 C s
196 3.095670 7 C s 250 3.041274 9 C s
165 -2.697512 6 C py 192 -2.520231 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149466D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.623892 5 C s 330 3.640139 14 H s
225 3.367617 8 C s 51 3.192967 2 C s
283 -3.193838 10 C s 76 -2.999859 3 C s
222 -3.014441 8 C px 163 -2.651445 6 C s
47 2.543039 2 C s 221 2.356504 8 C s
Vector 246 Occ=0.000000D+00 E= 3.195995D+00
MO Center= 1.2D+00, 1.6D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.078074 2 C s 167 -3.870138 6 C s
135 3.733519 5 C px 47 3.548242 2 C s
221 3.480427 8 C s 139 3.437800 5 C px
254 -3.430435 9 C s 279 -3.184468 10 C s
196 3.114084 7 C s 105 -3.067492 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228364D+00
MO Center= 4.6D-01, 3.1D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.553457 3 C s 225 2.502968 8 C s
284 -2.423284 10 C px 167 1.853868 6 C s
81 -1.818866 3 C px 283 -1.813091 10 C s
149 1.647555 5 C dxy 227 -1.606248 8 C py
255 -1.524777 9 C px 80 -1.484315 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248030D+00
MO Center= 1.2D+00, 2.5D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.974757 2 C s 47 1.812423 2 C s
300 -1.629849 11 H s 284 -1.499955 10 C px
221 1.443293 8 C s 196 -1.404030 7 C s
168 1.243713 6 C px 80 -1.188766 3 C s
197 1.067002 7 C px 255 -1.016504 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270724D+00
MO Center= 6.9D-01, 6.3D-01, 4.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.500406 6 C s 168 3.185768 6 C px
196 -3.089550 7 C s 254 2.907748 9 C s
105 -2.620465 4 O s 284 -2.586069 10 C px
140 2.319311 5 C py 350 -2.091367 16 H s
296 1.899693 10 C dyy 255 -1.864698 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279963D+00
MO Center= 1.6D+00, 6.4D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.270149 6 C px 196 -2.158594 7 C s
51 1.722715 2 C s 254 1.599648 9 C s
140 1.312599 5 C py 167 1.266162 6 C s
284 -1.179097 10 C px 197 1.136853 7 C px
300 -1.055103 11 H s 255 -1.026142 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303590D+00
MO Center= 3.6D-02, 7.0D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.360212 4 O s 167 -2.726512 6 C s
80 2.699351 3 C s 254 -2.435567 9 C s
279 2.440014 10 C s 168 -2.374163 6 C px
140 -2.353958 5 C py 221 2.173649 8 C s
109 -2.037882 4 O s 227 2.020199 8 C py
Vector 252 Occ=0.000000D+00 E= 3.336291D+00
MO Center= -3.6D-01, -9.5D-02, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.831317 2 C s 310 2.582475 12 H s
51 2.547968 2 C s 225 2.357568 8 C s
48 2.270336 2 C px 139 2.019556 5 C px
167 -1.934415 6 C s 300 -1.693774 11 H s
105 -1.608193 4 O s 82 1.590717 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339992D+00
MO Center= 1.6D-01, 3.4D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.018432 4 O s 80 5.693714 3 C s
134 -3.255548 5 C s 284 2.990561 10 C px
254 -2.851729 9 C s 250 2.695885 9 C s
225 -2.514327 8 C s 47 -2.373226 2 C s
255 2.223584 9 C px 78 -2.185157 3 C py
Vector 254 Occ=0.000000D+00 E= 3.364965D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.305836 4 O s 51 4.530799 2 C s
134 3.912326 5 C s 279 -3.712793 10 C s
80 3.365757 3 C s 221 -3.024292 8 C s
163 -2.472775 6 C s 252 2.436732 9 C py
250 2.409279 9 C s 281 -2.320091 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383733D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.836211 5 C s 221 -6.551330 8 C s
279 -6.320083 10 C s 250 6.041180 9 C s
225 4.830373 8 C s 163 -4.665162 6 C s
281 -4.164815 10 C py 252 3.628412 9 C py
283 -3.303473 10 C s 135 3.139903 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419472D+00
MO Center= 1.0D+00, 7.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.451465 9 C s 105 -3.313570 4 O s
320 2.312095 13 H s 164 2.211961 6 C px
47 2.194053 2 C s 78 2.146075 3 C py
280 -2.022696 10 C px 300 -1.910246 11 H s
279 -1.899163 10 C s 169 -1.766242 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437840D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.509780 5 C s 300 -3.132041 11 H s
47 -2.994366 2 C s 43 2.493334 2 C s
225 2.172675 8 C s 51 -2.091320 2 C s
62 -1.921250 2 C dxy 105 -1.900563 4 O s
310 -1.740375 12 H s 281 -1.686139 10 C py
Vector 258 Occ=0.000000D+00 E= 3.462811D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.071432 9 C s 76 -2.271275 3 C s
134 1.808822 5 C s 80 -1.793565 3 C s
283 -1.515449 10 C s 285 1.440243 10 C py
139 -1.372417 5 C px 246 -1.271322 9 C s
256 -1.271332 9 C py 284 -1.202096 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467553D+00
MO Center= 1.8D+00, 1.4D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.506155 9 C s 196 2.173110 7 C s
139 -1.882035 5 C px 80 -1.828854 3 C s
135 -1.758370 5 C px 246 -1.741076 9 C s
138 -1.688511 5 C s 136 1.529548 5 C py
76 -1.390524 3 C s 330 -1.388113 14 H s
Vector 260 Occ=0.000000D+00 E= 3.483966D+00
MO Center= 1.1D+00, 2.0D-01, -4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.889757 5 C px 255 1.852548 9 C px
167 -1.630142 6 C s 139 1.553943 5 C px
226 -1.528369 8 C px 196 -1.432455 7 C s
264 1.385149 9 C dxx 80 1.347486 3 C s
281 -1.320990 10 C py 227 1.314372 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489790D+00
MO Center= 1.1D+00, 4.6D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.632029 8 C s 51 2.305894 2 C s
134 -2.278228 5 C s 105 -1.750510 4 O s
225 -1.635155 8 C s 340 -1.457855 15 H s
47 1.351924 2 C s 78 1.220398 3 C py
279 1.115381 10 C s 22 -1.050752 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499464D+00
MO Center= -6.8D-01, -5.1D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.106697 5 C s 250 3.441432 9 C s
51 -3.361880 2 C s 76 2.555310 3 C s
105 -2.450839 4 O s 225 2.458583 8 C s
135 2.431860 5 C px 163 -2.421019 6 C s
279 -2.277612 10 C s 281 -2.156724 10 C py
Vector 263 Occ=0.000000D+00 E= 3.509950D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.056037 9 C s 51 2.353058 2 C s
47 2.099371 2 C s 76 -2.048458 3 C s
251 -1.639063 9 C px 330 -1.561935 14 H s
80 -1.514702 3 C s 164 1.459888 6 C px
246 -1.441997 9 C s 222 1.368132 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541673D+00
MO Center= 6.0D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.273783 9 C s 163 -2.472032 6 C s
76 2.387593 3 C s 80 -2.349234 3 C s
225 2.088333 8 C s 284 -1.974505 10 C px
105 -1.892897 4 O s 279 -1.858349 10 C s
280 -1.566456 10 C px 136 1.261794 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558634D+00
MO Center= 1.3D+00, 4.2D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.612522 6 C s 250 -3.957420 9 C s
279 3.572288 10 C s 138 -2.875009 5 C s
281 2.618163 10 C py 225 -2.343909 8 C s
135 -2.260555 5 C px 192 -1.992165 7 C s
196 1.934928 7 C s 254 1.933546 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561141D+00
MO Center= 5.4D-01, 2.7D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.246912 5 C s 76 -2.144540 3 C s
78 2.152260 3 C py 80 2.108466 3 C s
279 -2.004520 10 C s 136 -1.886189 5 C py
281 -1.870659 10 C py 254 -1.538891 9 C s
285 -1.473905 10 C py 47 1.443225 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586640D+00
MO Center= 1.1D-01, 3.5D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.979158 5 C s 51 2.580599 2 C s
78 2.110975 3 C py 136 -1.729843 5 C py
275 -1.684245 10 C s 192 -1.569660 7 C s
350 1.342497 16 H s 296 -1.321925 10 C dyy
76 -1.300411 3 C s 62 1.272276 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599049D+00
MO Center= 1.0D+00, 1.2D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.875457 8 C s 134 3.665295 5 C s
279 3.670347 10 C s 221 -3.509477 8 C s
192 -2.714181 7 C s 256 2.657372 9 C py
252 2.240585 9 C py 149 -2.086693 5 C dxy
285 -2.025046 10 C py 164 1.906135 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619925D+00
MO Center= 9.1D-01, 2.2D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.378635 10 C s 134 -5.812101 5 C s
250 -4.927954 9 C s 275 -3.258468 10 C s
281 3.245908 10 C py 221 3.023870 8 C s
136 2.604904 5 C py 252 -2.497250 9 C py
340 -2.237658 15 H s 246 2.111825 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647556D+00
MO Center= 1.1D+00, 4.6D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.050738 3 C s 221 6.010714 8 C s
192 -4.827284 7 C s 168 -4.065233 6 C px
254 -3.932005 9 C s 340 -3.516412 15 H s
135 3.443408 5 C px 252 -3.406375 9 C py
136 3.350506 5 C py 139 3.039437 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659125D+00
MO Center= 1.8D-01, 6.1D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.521259 2 C s 250 -1.412880 9 C s
79 -1.334682 3 C pz 94 1.311780 3 C dyz
167 -1.277380 6 C s 49 1.246286 2 C py
310 -1.168601 12 H s 81 1.158657 3 C px
284 1.137324 10 C px 64 1.128186 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663916D+00
MO Center= 4.5D-01, -2.1D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.612963 10 C s 134 -4.275921 5 C s
250 -3.878154 9 C s 221 3.491436 8 C s
105 3.411231 4 O s 136 3.052492 5 C py
192 -2.949188 7 C s 254 -2.937973 9 C s
78 -2.623180 3 C py 139 2.445090 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671310D+00
MO Center= -3.0D-01, -2.6D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.707233 9 C s 47 -5.877316 2 C s
279 -5.351829 10 C s 221 -4.217235 8 C s
51 4.144284 2 C s 192 4.143806 7 C s
80 -3.609190 3 C s 134 3.616717 5 C s
254 3.122539 9 C s 196 -2.866454 7 C s
Vector 274 Occ=0.000000D+00 E= 3.677970D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.310765 9 C s 134 -5.187155 5 C s
80 4.960835 3 C s 139 4.136872 5 C px
138 3.291494 5 C s 225 3.234619 8 C s
163 2.704987 6 C s 283 -2.562781 10 C s
192 -2.494186 7 C s 164 -2.078850 6 C px
Vector 275 Occ=0.000000D+00 E= 3.694712D+00
MO Center= 5.1D-01, 3.0D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.235502 3 C s 250 5.073372 9 C s
279 -4.160542 10 C s 135 4.060467 5 C px
221 -3.370666 8 C s 163 -3.036848 6 C s
51 -2.745193 2 C s 280 -2.749299 10 C px
251 -2.110432 9 C px 77 1.815744 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731102D+00
MO Center= 1.5D+00, 6.7D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.984500 10 C s 47 -3.626724 2 C s
80 -3.016346 3 C s 136 2.889495 5 C py
78 -2.517535 3 C py 138 -2.452325 5 C s
134 -2.392004 5 C s 192 -2.272007 7 C s
135 -1.832314 5 C px 281 1.798506 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735353D+00
MO Center= 1.1D+00, 6.4D-02, -2.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.669062 10 C s 136 5.161860 5 C py
134 -3.804485 5 C s 78 -3.387790 3 C py
105 2.926712 4 O s 47 -2.684343 2 C s
149 -2.335805 5 C dxy 163 -2.288945 6 C s
294 -1.694762 10 C dxy 91 -1.605193 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750976D+00
MO Center= 1.1D+00, 2.1D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.840134 10 C s 136 1.704308 5 C py
254 1.673616 9 C s 80 -1.589923 3 C s
310 -1.480954 12 H s 139 -1.406671 5 C px
134 1.339827 5 C s 44 -1.186823 2 C px
192 -1.129532 7 C s 47 -1.109024 2 C s
Vector 279 Occ=0.000000D+00 E= 3.769293D+00
MO Center= 3.7D-01, 1.2D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.996659 10 C s 250 -4.542529 9 C s
51 4.078015 2 C s 192 -3.981893 7 C s
136 3.504274 5 C py 138 -3.403274 5 C s
135 -3.132897 5 C px 196 2.993335 7 C s
80 -2.798174 3 C s 281 2.725367 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774046D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.973478 6 C s 192 -3.349279 7 C s
136 -2.041906 5 C py 221 2.043994 8 C s
134 -1.796250 5 C s 250 -1.484318 9 C s
51 1.324960 2 C s 94 -1.268450 3 C dyz
76 1.175565 3 C s 152 1.101712 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806326D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.443627 7 C s 254 -3.670781 9 C s
196 2.979849 7 C s 221 -2.380782 8 C s
77 -2.336546 3 C px 163 -2.221480 6 C s
340 -2.067790 15 H s 267 2.055906 9 C dyy
135 -1.905678 5 C px 227 -1.905728 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818297D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.359266 7 C s 221 -4.133178 8 C s
279 -3.382294 10 C s 227 -2.978177 8 C py
250 2.965179 9 C s 255 -2.575039 9 C px
136 -2.492919 5 C py 196 2.500722 7 C s
76 -2.455855 3 C s 222 2.364807 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825778D+00
MO Center= 1.3D+00, 6.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.433469 6 C s 192 -7.170829 7 C s
250 -5.827519 9 C s 134 -5.612688 5 C s
221 4.770269 8 C s 136 -4.202651 5 C py
279 3.573876 10 C s 135 -3.385386 5 C px
165 -3.400569 6 C py 280 2.765958 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848215D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.950491 5 C s 192 6.669580 7 C s
221 -5.419295 8 C s 163 -5.156974 6 C s
227 3.666678 8 C py 279 -3.600557 10 C s
194 -3.080287 7 C py 223 -2.993445 8 C py
281 -2.990559 10 C py 168 -2.690118 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868816D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.193675 7 C s 163 -9.291825 6 C s
279 -9.266904 10 C s 221 -8.356976 8 C s
134 7.976780 5 C s 250 7.115588 9 C s
135 6.010440 5 C px 281 -4.288537 10 C py
194 -3.597403 7 C py 222 3.261601 8 C px
Vector 286 Occ=0.000000D+00 E= 3.874729D+00
MO Center= 3.0D-01, 4.7D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.816144 7 C s 279 -8.405434 10 C s
51 7.353024 2 C s 250 6.833165 9 C s
221 -5.565369 8 C s 225 -5.542360 8 C s
163 -5.216308 6 C s 134 4.461281 5 C s
135 4.035008 5 C px 164 -3.412601 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915671D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.423420 3 C s 221 -4.431405 8 C s
135 4.082418 5 C px 254 -3.801390 9 C s
192 3.643286 7 C s 250 3.452085 9 C s
163 -2.983281 6 C s 275 2.910925 10 C s
279 -2.903095 10 C s 77 2.802414 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928184D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.671468 8 C s 163 -3.535587 6 C s
135 3.448314 5 C px 192 3.025054 7 C s
196 3.022203 7 C s 51 2.977559 2 C s
254 -2.832406 9 C s 76 2.785553 3 C s
279 -2.767751 10 C s 250 2.628514 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950905D+00
MO Center= 9.6D-01, 5.4D-01, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.180033 7 C s 163 -4.118746 6 C s
254 -3.086532 9 C s 192 3.058666 7 C s
76 2.738322 3 C s 47 -2.391731 2 C s
225 -2.126866 8 C s 236 -2.132523 8 C dxy
105 2.035860 4 O s 340 2.038072 15 H s
Vector 290 Occ=0.000000D+00 E= 4.001047D+00
MO Center= 6.4D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.652369 10 C dyy 350 -4.207497 16 H s
135 -3.729704 5 C px 149 3.226800 5 C dxy
51 -3.088185 2 C s 225 -3.094085 8 C s
340 2.848280 15 H s 265 2.730107 9 C dxy
91 2.695332 3 C dxy 267 -2.475788 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019812D+00
MO Center= 9.3D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.010278 8 C s 168 -3.936683 6 C px
265 3.955761 9 C dxy 196 3.930294 7 C s
279 -3.766586 10 C s 294 3.683758 10 C dxy
135 3.589289 5 C px 350 -3.487106 16 H s
340 3.270311 15 H s 134 2.938773 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056190D+00
MO Center= -5.2D-01, -9.1D-01, 9.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.405788 3 C px 105 2.229939 4 O s
254 -2.190253 9 C s 167 -2.027335 6 C s
135 1.999761 5 C px 139 1.970813 5 C px
80 1.927595 3 C s 255 1.544682 9 C px
284 1.527501 10 C px 81 1.437423 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102651D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.857449 3 C s 192 2.925598 7 C s
294 -2.813985 10 C dxy 265 -2.168082 9 C dxy
51 -1.857113 2 C s 284 1.840860 10 C px
138 1.831671 5 C s 254 -1.823959 9 C s
151 -1.806857 5 C dyy 163 -1.784793 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117048D+00
MO Center= 1.1D+00, 2.3D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.347345 9 C dxy 196 3.150243 7 C s
168 -2.550642 6 C px 294 2.531571 10 C dxy
254 -2.517983 9 C s 167 -2.295019 6 C s
284 2.147122 10 C px 178 -2.056430 6 C dxy
340 1.891150 15 H s 140 -1.865272 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124699D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.472452 8 C py 168 -3.960333 6 C px
283 3.954599 10 C s 136 3.692475 5 C py
294 -3.532462 10 C dxy 149 3.329145 5 C dxy
197 -3.317946 7 C px 255 3.302431 9 C px
51 -3.112463 2 C s 284 3.098894 10 C px
Vector 296 Occ=0.000000D+00 E= 4.149927D+00
MO Center= 6.8D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.426168 9 C s 80 3.350121 3 C s
134 -2.991145 5 C s 76 2.836082 3 C s
51 -2.762896 2 C s 138 1.607697 5 C s
77 1.552864 3 C px 265 1.467771 9 C dxy
140 -1.439079 5 C py 284 1.360337 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158833D+00
MO Center= 2.0D+00, -4.1D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.789171 3 C s 76 1.762696 3 C s
254 -1.538866 9 C s 250 1.277768 9 C s
192 1.261559 7 C s 134 -1.201814 5 C s
51 -1.194975 2 C s 284 1.055360 10 C px
225 -1.002270 8 C s 163 -0.800151 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170708D+00
MO Center= 1.0D+00, 1.8D+00, 3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.858633 3 C s 254 -1.791762 9 C s
192 1.339842 7 C s 168 -1.299772 6 C px
221 -1.300942 8 C s 76 1.276038 3 C s
51 -1.268606 2 C s 139 1.214668 5 C px
135 1.056351 5 C px 225 1.049918 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190772D+00
MO Center= -5.3D-01, -1.2D-01, 7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.730083 5 C s 279 -5.781728 10 C s
51 4.526643 2 C s 76 -3.903126 3 C s
163 -2.624288 6 C s 281 -2.326827 10 C py
275 2.263885 10 C s 192 2.150508 7 C s
130 -2.066012 5 C s 221 -1.751681 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222745D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.466540 5 C s 279 -3.420722 10 C s
76 -2.608874 3 C s 192 2.349629 7 C s
275 1.906509 10 C s 130 -1.765802 5 C s
221 -1.732444 8 C s 91 1.605849 3 C dxy
250 1.603132 9 C s 136 -1.464460 5 C py
Vector 301 Occ=0.000000D+00 E= 4.234962D+00
MO Center= 1.4D+00, 5.1D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.939072 2 C s 196 -3.751549 7 C s
221 -3.649150 8 C s 330 -3.584705 14 H s
235 3.474553 8 C dxx 217 3.122381 8 C s
279 2.527446 10 C s 149 -2.492002 5 C dxy
225 2.130151 8 C s 168 1.994994 6 C px
Vector 302 Occ=0.000000D+00 E= 4.245653D+00
MO Center= 7.1D-01, -1.0D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.149245 8 C s 192 4.782852 7 C s
250 4.424036 9 C s 225 3.756853 8 C s
340 3.692852 15 H s 246 -3.532199 9 C s
267 -3.180152 9 C dyy 51 -3.000771 2 C s
279 -2.745534 10 C s 217 2.483423 8 C s
Vector 303 Occ=0.000000D+00 E= 4.248973D+00
MO Center= 1.0D+00, 5.0D-01, -2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.443224 6 C s 149 3.279819 5 C dxy
254 -2.944204 9 C s 178 2.618152 6 C dxy
265 -2.513885 9 C dxy 80 2.501353 3 C s
136 -2.501248 5 C py 320 2.501960 13 H s
134 -2.293245 5 C s 279 -2.229418 10 C s
Vector 304 Occ=0.000000D+00 E= 4.272277D+00
MO Center= 7.0D-01, 7.6D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.455524 13 H s 163 3.066102 6 C s
180 -2.708503 6 C dyy 159 -2.648240 6 C s
51 2.512211 2 C s 148 2.522758 5 C dxx
76 -2.485232 3 C s 178 2.432049 6 C dxy
47 2.394573 2 C s 265 2.188711 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.290800D+00
MO Center= 9.0D-01, 1.7D-01, 5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.429583 10 C s 134 7.950381 5 C s
250 6.052006 9 C s 163 -3.691681 6 C s
51 -3.599144 2 C s 130 -3.342835 5 C s
139 -2.947391 5 C px 296 2.793498 10 C dyy
148 -2.764125 5 C dxx 221 -2.599088 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333250D+00
MO Center= -7.9D-02, -5.1D-01, 6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.309168 10 C s 250 -3.868123 9 C s
47 2.655617 2 C s 221 2.599487 8 C s
51 2.545407 2 C s 254 2.488722 9 C s
275 -2.183258 10 C s 225 -2.171314 8 C s
296 -2.144479 10 C dyy 192 -2.031022 7 C s
Vector 307 Occ=0.000000D+00 E= 4.350423D+00
MO Center= 1.5D+00, 4.2D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.163130 9 C s 279 -6.004622 10 C s
192 3.608866 7 C s 196 -3.406473 7 C s
148 3.218196 5 C dxx 221 -2.941096 8 C s
164 -2.801962 6 C px 320 2.554636 13 H s
251 -2.509607 9 C px 168 2.490339 6 C px
Vector 308 Occ=0.000000D+00 E= 4.367986D+00
MO Center= 9.8D-01, 1.9D-01, 4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.470938 8 C s 250 5.955342 9 C s
279 -4.951923 10 C s 196 -4.843369 7 C s
350 -4.674330 16 H s 192 4.631175 7 C s
275 4.177484 10 C s 296 3.845804 10 C dyy
159 3.697137 6 C s 246 -3.673739 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423279D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.450153 8 C s 250 -4.769842 9 C s
223 -4.516855 8 C py 252 -4.208503 9 C py
283 3.062756 10 C s 225 -2.998884 8 C s
227 2.975800 8 C py 265 2.972018 9 C dxy
281 2.946143 10 C py 255 2.882148 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487189D+00
MO Center= 1.5D+00, -2.9D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.707725 9 C s 196 3.604345 7 C s
246 -3.375253 9 C s 238 2.834869 8 C dyy
275 2.834292 10 C s 264 -2.715470 9 C dxx
254 -2.651120 9 C s 134 -2.619377 5 C s
280 -2.459930 10 C px 217 2.322832 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520427D+00
MO Center= 1.4D+00, 5.1D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.168623 5 C py 280 -6.047437 10 C px
223 -4.982867 8 C py 227 4.981801 8 C py
163 -4.619030 6 C s 164 4.365318 6 C px
168 -4.339858 6 C px 251 -4.334580 9 C px
165 4.235619 6 C py 197 -3.885602 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547609D+00
MO Center= 1.4D+00, 2.9D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.470251 10 C dxy 350 -6.464657 16 H s
265 5.925178 9 C dxy 340 5.783159 15 H s
196 -4.994562 7 C s 279 4.902941 10 C s
254 4.483609 9 C s 296 4.408496 10 C dyy
192 4.267271 7 C s 250 -3.608559 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627699D+00
MO Center= 1.1D+00, 3.8D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.069297 5 C s 151 -5.561442 5 C dyy
340 5.226435 15 H s 246 -4.509800 9 C s
163 -4.267869 6 C s 267 -4.183844 9 C dyy
130 -4.136269 5 C s 275 4.061968 10 C s
178 3.980252 6 C dxy 293 3.905556 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709225D+00
MO Center= -1.9D+00, -1.5D+00, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.667150 1 Cl s 51 -6.376160 2 C s
5 6.123175 1 Cl s 32 -4.378275 1 Cl dxx
35 -4.342120 1 Cl dyy 37 -4.327168 1 Cl dzz
4 -3.578470 1 Cl s 26 -3.041023 1 Cl dxx
29 -3.047764 1 Cl dyy 31 -3.045375 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716922D+00
MO Center= 3.7D-01, 3.5D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.566174 3 C s 51 4.987251 2 C s
80 -4.676718 3 C s 178 4.002236 6 C dxy
320 3.885537 13 H s 330 -3.903407 14 H s
163 -3.756734 6 C s 148 3.729673 5 C dxx
254 3.745515 9 C s 225 -3.428033 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841869D+00
MO Center= 1.9D+00, -5.7D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.339362 5 C px 250 3.195796 9 C s
80 2.859121 3 C s 320 2.727477 13 H s
138 2.659156 5 C s 178 2.620388 6 C dxy
163 -2.263033 6 C s 254 -2.186444 9 C s
196 -1.928267 7 C s 225 1.795991 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864853D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.928274 2 C s 279 2.870142 10 C s
294 2.480876 10 C dxy 350 -2.368282 16 H s
167 -2.314515 6 C s 192 -2.184505 7 C s
330 2.145512 14 H s 163 2.019013 6 C s
22 -1.931906 1 Cl s 81 1.783443 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989824D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.716177 2 C s 134 -3.183545 5 C s
139 2.600622 5 C px 178 -2.604508 6 C dxy
151 2.446875 5 C dyy 254 -2.159562 9 C s
167 -2.064394 6 C s 225 2.043767 8 C s
279 1.972918 10 C s 221 1.852896 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111663D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.918296 5 C s 80 3.817853 3 C s
139 3.593258 5 C px 225 3.385857 8 C s
196 -3.291143 7 C s 254 -2.393716 9 C s
51 -2.143072 2 C s 131 -1.911074 5 C px
285 -1.575061 10 C py 169 1.435633 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210762D+00
MO Center= -1.5D+00, 2.4D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.359746 5 C px 83 -1.341884 3 C pz
51 1.256553 2 C s 80 1.169682 3 C s
91 1.173122 3 C dxy 53 1.102795 2 C py
81 1.066567 3 C px 104 1.043601 4 O pz
57 0.922684 2 C dxz 255 0.913544 9 C px
Vector 321 Occ=0.000000D+00 E= 5.226943D+00
MO Center= 7.0D-01, 1.5D+00, -8.1D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.661715 8 C s 168 2.530882 6 C px
254 2.251654 9 C s 140 1.899518 5 C py
226 1.806713 8 C px 167 1.730876 6 C s
189 -1.366368 7 C px 80 -1.319155 3 C s
322 1.295954 13 H s 196 -1.195407 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242813D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.890308 5 C dxy 267 1.803733 9 C dyy
350 1.577538 16 H s 161 1.448878 6 C py
217 -1.438325 8 C s 132 1.400663 5 C py
218 1.370458 8 C px 246 1.356197 9 C s
277 1.348248 10 C py 294 -1.313913 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263029D+00
MO Center= -7.1D-01, 7.1D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.046907 2 C s 225 1.800540 8 C s
283 -1.588494 10 C s 149 -1.348674 5 C dxy
80 -1.309046 3 C s 280 1.297126 10 C px
250 -1.235946 9 C s 91 -1.224403 3 C dxy
136 -1.179814 5 C py 284 -1.122436 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321715D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.272212 9 C dxy 294 3.228345 10 C dxy
296 2.838681 10 C dyy 340 2.657459 15 H s
350 -2.654989 16 H s 267 -2.527491 9 C dyy
246 -2.399243 9 C s 275 2.354333 10 C s
76 -2.097483 3 C s 196 -2.033084 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375117D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.807438 5 C dxy 276 -2.425865 10 C px
227 2.367008 8 C py 51 -2.330406 2 C s
219 -2.181312 8 C py 247 -2.184299 9 C px
132 2.115087 5 C py 283 2.083570 10 C s
236 1.965128 8 C dxy 255 1.838378 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552715D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.641963 5 C dxy 47 -3.206189 2 C s
135 -3.076144 5 C px 77 -2.939927 3 C px
167 -2.550612 6 C s 51 2.129986 2 C s
196 2.096984 7 C s 138 -2.008210 5 C s
296 1.967441 10 C dyy 91 1.910120 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381869D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.536586 3 C dxy 73 2.079189 3 C px
74 -1.970011 3 C py 103 -1.876290 4 O py
151 1.881649 5 C dyy 163 1.819095 6 C s
294 1.702182 10 C dxy 72 -1.518375 3 C s
93 -1.499618 3 C dyy 102 1.469580 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958398D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.535825 2 C s 196 1.386421 7 C s
225 -1.308356 8 C s 284 1.294724 10 C px
115 1.266549 4 O dxz 167 -1.071907 6 C s
117 0.864103 4 O dyz 138 -0.809787 5 C s
283 0.777890 10 C s 255 0.737511 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023431D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.822568 2 C s 91 -1.300136 3 C dxy
139 1.296554 5 C px 196 -1.232733 7 C s
138 1.122673 5 C s 47 -1.080877 2 C s
283 -1.051754 10 C s 80 1.032764 3 C s
254 -1.024413 9 C s 225 1.005281 8 C s
Vector 330 Occ=0.000000D+00 E= 7.193964D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.418536 4 O dyz 115 -1.162784 4 O dxz
123 -1.047570 4 O dyz 134 -0.864101 5 C s
121 0.854807 4 O dxz 136 0.811521 5 C py
94 -0.661527 3 C dyz 279 0.578492 10 C s
92 0.551142 3 C dxz 135 0.549314 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409277D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.590493 5 C dxy 80 1.361435 3 C s
91 1.324271 3 C dxy 279 -1.269756 10 C s
93 1.238742 3 C dyy 138 1.218829 5 C s
105 -1.152748 4 O s 47 1.126319 2 C s
106 -1.119957 4 O px 78 1.096712 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463800D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.319118 4 O s 134 -3.048832 5 C s
47 -2.912187 2 C s 78 -2.881955 3 C py
279 2.843775 10 C s 90 -2.506767 3 C dxx
51 -2.461117 2 C s 107 -2.412954 4 O py
93 -2.158124 3 C dyy 76 1.906095 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747661D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.568198 9 C s 275 3.253939 10 C s
217 2.997753 8 C s 130 2.774085 5 C s
159 2.504426 6 C s 188 2.457848 7 C s
279 2.348308 10 C s 250 2.282529 9 C s
80 -2.206672 3 C s 134 2.205641 5 C s
Vector 334 Occ=0.000000D+00 E= 8.870018D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.455526 7 C s 275 -3.544196 10 C s
159 3.245496 6 C s 163 2.944684 6 C s
250 -2.713888 9 C s 246 -2.461884 9 C s
192 2.233178 7 C s 279 -1.955538 10 C s
200 -1.802918 7 C dxx 205 -1.807393 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873430D+00
MO Center= 7.7D-01, 3.5D-01, 3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.142277 5 C s 47 3.960289 2 C s
134 -3.216234 5 C s 217 2.990095 8 C s
221 2.731102 8 C s 76 -2.699063 3 C s
43 2.351557 2 C s 246 2.263329 9 C s
159 -2.063403 6 C s 72 -2.032491 3 C s
Vector 336 Occ=0.000000D+00 E= 8.901053D+00
MO Center= -9.7D-01, -5.1D-01, 8.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.497174 2 C s 43 5.240814 2 C s
55 -2.907877 2 C dxx 58 -2.892021 2 C dyy
60 -2.902585 2 C dzz 61 -2.715062 2 C dxx
66 -2.725505 2 C dzz 64 -2.678819 2 C dyy
254 2.006324 9 C s 196 -1.904231 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986782D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.915772 3 C s 72 5.492755 3 C s
87 -2.801759 3 C dyy 89 -2.780727 3 C dzz
84 -2.763201 3 C dxx 93 -2.606154 3 C dyy
90 -2.366309 3 C dxx 95 -2.349892 3 C dzz
51 -2.194940 2 C s 275 -1.827926 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098678D+00
MO Center= 1.5D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.837190 7 C s 279 -6.517571 10 C s
192 -4.523650 7 C s 225 -4.399665 8 C s
134 4.160818 5 C s 188 -3.353088 7 C s
76 -3.280599 3 C s 250 3.257822 9 C s
254 -3.039792 9 C s 275 -2.989912 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117006D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.845303 8 C s 250 5.453259 9 C s
221 -5.089004 8 C s 163 4.891351 6 C s
254 -4.784409 9 C s 134 -4.463512 5 C s
283 -3.632550 10 C s 167 -3.325484 6 C s
139 3.015133 5 C px 159 2.935793 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221455D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.014970 7 C s 163 6.510042 6 C s
221 6.065278 8 C s 134 -5.775262 5 C s
250 -5.684005 9 C s 279 5.458473 10 C s
196 3.727195 7 C s 225 -3.703413 8 C s
188 -2.904148 7 C s 51 2.601280 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446235D+01
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.456869 1 Cl s 5 4.840483 1 Cl s
3 -3.142784 1 Cl s 26 -2.642255 1 Cl dxx
29 -2.642482 1 Cl dyy 31 -2.641610 1 Cl dzz
51 -2.574516 2 C s 32 -2.125690 1 Cl dxx
35 -2.123300 1 Cl dyy 37 -2.124226 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793852D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580642 4 O s 105 7.317320 4 O s
113 -3.320450 4 O dxx 116 -3.321498 4 O dyy
118 -3.316850 4 O dzz 124 -2.830389 4 O dzz
119 -2.791131 4 O dxx 122 -2.772006 4 O dyy
80 2.658316 3 C s 51 2.249359 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609846D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.701280 1 Cl py 8 2.679126 1 Cl py
12 -2.007815 1 Cl pz 9 -1.991485 1 Cl pz
14 -1.923551 1 Cl py 196 1.633380 7 C s
284 1.476347 10 C px 80 1.443844 3 C s
15 1.431852 1 Cl pz 254 -1.279582 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620837D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.811559 1 Cl px 7 2.791165 1 Cl px
13 -2.017157 1 Cl px 12 -1.931739 1 Cl pz
9 -1.918060 1 Cl pz 15 1.390242 1 Cl pz
284 -1.225290 10 C px 283 -1.161761 10 C s
255 -1.155911 9 C px 16 1.122215 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727927D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.986645 2 C s 8 -2.138307 1 Cl py
9 -2.122209 1 Cl pz 11 -2.132589 1 Cl py
12 -2.116253 1 Cl pz 7 -1.923695 1 Cl px
10 -1.918890 1 Cl px 14 1.668342 1 Cl py
15 1.659146 1 Cl pz 13 1.496342 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458657D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.390436 7 C s 254 3.127565 9 C s
279 3.033300 10 C s 196 -2.928099 7 C s
47 2.869825 2 C s 192 2.870046 7 C s
80 -2.823139 3 C s 246 2.798457 9 C s
184 -2.310342 7 C s 225 2.268295 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526167D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.858923 2 C s 43 4.690682 2 C s
39 -4.188918 2 C s 61 -3.017907 2 C dxx
64 -2.994552 2 C dyy 66 -2.988457 2 C dzz
225 2.744425 8 C s 196 -2.691492 7 C s
60 -2.581108 2 C dzz 55 -2.559376 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569482D+01
MO Center= 1.6D+00, 7.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.081979 3 C s 221 -5.069290 8 C s
225 3.869093 8 C s 217 -3.397704 8 C s
163 3.305470 6 C s 47 -2.775444 2 C s
159 2.584612 6 C s 213 2.592370 8 C s
192 2.552915 7 C s 246 -2.300657 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584146D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.451231 9 C s 196 6.165914 7 C s
254 -4.740763 9 C s 192 -4.702390 7 C s
188 -3.969828 7 C s 140 -3.681617 5 C py
168 -3.268497 6 C px 279 -3.233099 10 C s
76 2.791844 3 C s 184 2.775847 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593245D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.606811 7 C s 225 -6.097765 8 C s
279 -5.880577 10 C s 221 4.301110 8 C s
76 -4.114815 3 C s 163 3.565875 6 C s
275 -3.468223 10 C s 138 -3.411667 5 C s
159 3.221732 6 C s 134 3.067208 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613483D+01
MO Center= 6.8D-01, 7.2D-01, -3.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.099080 8 C s 221 -4.935611 8 C s
163 4.460172 6 C s 76 -4.290558 3 C s
250 4.184388 9 C s 254 -3.965464 9 C s
283 -3.909041 10 C s 72 -3.650743 3 C s
134 -3.419045 5 C s 80 3.215656 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625344D+01
MO Center= 6.6D-01, 2.3D-01, -7.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.648492 5 C s 225 -4.327237 8 C s
76 -4.250928 3 C s 130 4.006875 5 C s
275 3.518310 10 C s 126 -3.144522 5 C s
151 -2.788120 5 C dyy 250 -2.210945 9 C s
271 -2.160044 10 C s 93 2.016916 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651832D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.241161 6 C s 134 -5.519669 5 C s
192 -5.543378 7 C s 279 5.188758 10 C s
221 5.104495 8 C s 250 -5.061957 9 C s
76 4.054526 3 C s 196 3.469993 7 C s
225 -3.370559 8 C s 275 3.174237 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750711D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.396877 4 O s 101 5.180141 4 O s
97 -4.359051 4 O s 80 3.032561 3 C s
96 2.717203 4 O s 124 -2.585453 4 O dzz
119 -2.563175 4 O dxx 122 -2.553747 4 O dyy
51 2.506238 2 C s 113 -2.369245 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212353D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766741 1 Cl s
1 -1.555302 1 Cl s 6 1.226868 1 Cl s
5 1.081509 1 Cl s 4 0.775819 1 Cl s
26 -0.624822 1 Cl dxx 29 -0.624848 1 Cl dyy
31 -0.624645 1 Cl dzz 51 -0.601335 2 C s
center of mass
--------------
x = -0.11277540 y = 0.00514895 z = -0.02901172
moments of inertia (a.u.)
------------------
1110.140577588733 -699.408748687909 319.567336160724
-699.408748687909 2334.984468478710 4.293530611929
319.567336160724 4.293530611929 3170.538219805886
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832464 -0.087187 -0.087187 -1.658090
1 0 1 0 -2.864773 -1.673008 -1.673008 0.481244
1 0 0 1 0.988774 0.700124 0.700124 -0.411473
2 2 0 0 -77.030318 -612.808912 -612.808912 1148.587506
2 1 1 0 -12.651107 -177.934592 -177.934592 343.218076
2 1 0 1 2.032110 91.578485 91.578485 -181.124861
2 0 2 0 -69.943436 -288.189006 -288.189006 506.434576
2 0 1 1 1.664905 4.034070 4.034070 -6.403235
2 0 0 2 -52.532940 -66.884694 -66.884694 81.236448
Line search:
step= 1.00 grad=-7.7D-07 hess= 1.5D-07 energy= -844.005652 mode=accept
new step= 1.00 predicted energy= -844.005652
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39494450 -1.79629045 -0.18540359
2 C 6.0000 -1.58234312 -0.73458071 1.07131363
3 C 6.0000 -0.99126205 0.53839416 0.44069151
4 O 8.0000 -1.73400780 1.51258438 0.38329415
5 C 6.0000 0.41774012 0.53781695 0.04461337
6 C 6.0000 1.11003783 1.76776305 -0.08340590
7 C 6.0000 2.45149175 1.89130151 -0.48305612
8 C 6.0000 3.08327134 0.65067845 -0.69653640
9 C 6.0000 2.47487178 -0.59632620 -0.47785886
10 C 6.0000 1.13681095 -0.66178032 -0.12874507
11 H 1.0000 -0.84885973 -1.36543906 1.55815082
12 H 1.0000 -2.37171702 -0.44561548 1.75558792
13 H 1.0000 0.53805030 2.65246902 0.18354604
14 H 1.0000 4.10601999 0.63053626 -1.07698892
15 H 1.0000 3.03303729 -1.51702878 -0.63054536
16 H 1.0000 0.64845299 -1.62359746 -0.04408191
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7555968083
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.6580899159 0.4812438611 -0.4114732997
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12808E-06
Largest S eigenvalue : 4.70987E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.71D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 4251.7
Time prior to 1st pass: 4251.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056516564 -1.37D+03 4.06D-06 1.96D-08 4278.4
d= 0,ls=0.0,diis 2 -844.0056516476 8.80D-09 3.01D-06 8.54D-08 4304.8
Total DFT energy = -844.005651647647
One electron energy = -2220.126664053576
Coulomb energy = 928.040072297451
Exchange-Corr. energy = -82.674656699827
Nuclear repulsion energy = 530.755596808304
Numeric. integr. density = 79.999960058892
Total iterative time = 53.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014413D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898642D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463360 4 O s
105 0.041045 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013678D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452960 3 C s
76 0.065770 3 C s 72 0.031304 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012568D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453219 2 C s
47 0.072354 2 C s 43 0.027454 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003776D+01
MO Center= 6.7D-01, 1.1D-01, -1.7D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.454652 5 C s 126 0.364085 5 C s
270 0.335437 10 C s 271 0.268695 10 C s
134 0.043571 5 C s 130 0.028986 5 C s
275 0.025590 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003722D+01
MO Center= 8.8D-01, -2.4D-01, -6.8D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.454292 10 C s 271 0.363923 10 C s
125 -0.335727 5 C s 126 -0.268901 5 C s
279 0.041636 10 C s 196 -0.038889 7 C s
134 -0.034309 5 C s 225 0.032564 8 C s
275 0.028885 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002983D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564569 9 C s 242 0.452393 9 C s
250 0.059316 9 C s 225 0.036150 8 C s
246 0.033883 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001714D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452826 8 C s
221 0.066039 8 C s 225 -0.056123 8 C s
217 0.031717 8 C s 196 0.025426 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001364D+01
MO Center= 1.1D+00, 1.8D+00, -8.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565154 6 C s 155 0.452840 6 C s
163 0.056751 6 C s 159 0.034488 6 C s
167 -0.027092 6 C s 254 -0.026013 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963203D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453256 7 C s
196 -0.059066 7 C s 192 0.045228 7 C s
188 0.037661 7 C s 254 0.033499 9 C s
225 0.028225 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355125D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612201 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119466D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.832021 1 Cl pz 8 0.722405 1 Cl py
7 0.554393 1 Cl px 12 0.224986 1 Cl pz
11 0.195347 1 Cl py 10 0.149916 1 Cl px
15 0.035752 1 Cl pz 14 0.031027 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109961D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.904809 1 Cl pz 8 -0.743081 1 Cl py
7 -0.389670 1 Cl px 12 0.244587 1 Cl pz
11 -0.200871 1 Cl py 10 -0.105338 1 Cl px
15 0.038214 1 Cl pz 14 -0.031368 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109819D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.031152 1 Cl px 8 -0.669513 1 Cl py
10 0.278741 1 Cl px 11 -0.180982 1 Cl py
9 -0.105766 1 Cl pz 13 0.043524 1 Cl px
12 -0.028591 1 Cl pz 14 -0.028265 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.125082D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473361 4 O s 105 0.326465 4 O s
72 0.218013 3 C s 97 -0.162395 4 O s
96 -0.105405 4 O s 76 0.099274 3 C s
68 -0.097042 3 C s 103 -0.089618 4 O py
74 0.074521 3 C py 43 0.068277 2 C s
Vector 16 Occ=2.000000D+00 E=-7.463441D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.585051 1 Cl s 4 -0.327493 1 Cl s
43 0.250648 2 C s 6 0.222268 1 Cl s
3 -0.181717 1 Cl s 2 0.088979 1 Cl s
39 -0.088002 2 C s 101 -0.084647 4 O s
22 0.078062 1 Cl s 105 -0.070726 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000379D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255604 10 C s 130 0.250845 5 C s
246 0.210597 9 C s 159 0.175491 6 C s
217 0.167004 8 C s 5 -0.112970 1 Cl s
188 0.112929 7 C s 134 0.098306 5 C s
126 -0.094503 5 C s 271 -0.094200 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190162D-01
MO Center= 2.8D-01, -9.3D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257365 1 Cl s 246 0.206200 9 C s
43 -0.200886 2 C s 72 -0.201046 3 C s
217 0.199064 8 C s 130 -0.186070 5 C s
4 -0.144104 1 Cl s 101 0.137873 4 O s
6 0.122002 1 Cl s 105 0.118838 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865876D-01
MO Center= 3.9D-01, 1.6D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256833 6 C s 43 -0.234123 2 C s
5 0.223308 1 Cl s 246 -0.205205 9 C s
130 0.168495 5 C s 4 -0.124241 1 Cl s
275 -0.111860 10 C s 6 0.107452 1 Cl s
188 0.105242 7 C s 163 0.104210 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714061D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248054 10 C s 188 -0.227119 7 C s
43 -0.216347 2 C s 217 -0.210767 8 C s
5 0.173949 1 Cl s 159 -0.147176 6 C s
279 0.108202 10 C s 130 0.098782 5 C s
4 -0.096734 1 Cl s 271 -0.091985 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818846D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243445 3 C s 217 0.211414 8 C s
159 -0.175633 6 C s 275 -0.148990 10 C s
43 -0.130925 2 C s 131 -0.125881 5 C px
101 -0.114924 4 O s 105 -0.108113 4 O s
73 0.096752 3 C px 130 0.095722 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401304D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234781 9 C s 188 -0.194252 7 C s
159 0.165636 6 C s 275 -0.162903 10 C s
132 0.138166 5 C py 219 -0.119772 8 C py
340 0.116555 15 H s 250 0.107502 9 C s
217 -0.102259 8 C s 128 0.097190 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014505D-01
MO Center= -1.8D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218994 3 C s 130 -0.173080 5 C s
51 -0.168560 2 C s 188 0.149702 7 C s
105 -0.144494 4 O s 101 -0.140148 4 O s
45 0.136036 2 C py 76 0.120158 3 C s
217 -0.112376 8 C s 103 -0.102895 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798904D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139621 10 C py 196 -0.135987 7 C s
45 0.134749 2 C py 300 -0.127773 11 H s
51 -0.126127 2 C s 350 -0.126687 16 H s
167 0.123906 6 C s 44 -0.120810 2 C px
254 0.106915 9 C s 131 0.104447 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390013D-01
MO Center= 9.2D-02, -3.2D-01, 3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180251 2 C px 310 -0.144179 12 H s
40 0.126904 2 C px 48 0.120733 2 C px
350 -0.115022 16 H s 330 -0.113980 14 H s
309 -0.112993 12 H s 16 0.110130 1 Cl px
218 -0.106586 8 C px 277 0.100707 10 C py
Vector 26 Occ=2.000000D+00 E=-3.303134D-01
MO Center= -7.5D-01, -5.4D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.184060 1 Cl py 46 -0.175115 2 C pz
51 -0.153484 2 C s 102 -0.146378 4 O px
196 -0.137022 7 C s 50 -0.131053 2 C pz
74 -0.131592 3 C py 8 -0.119632 1 Cl py
6 -0.118830 1 Cl s 16 0.116413 1 Cl px
Vector 27 Occ=2.000000D+00 E=-3.233684D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212506 1 Cl pz 17 0.164467 1 Cl py
75 -0.140723 3 C pz 6 -0.139429 1 Cl s
9 -0.137367 1 Cl pz 45 -0.127290 2 C py
102 0.119592 4 O px 44 -0.113083 2 C px
16 0.108930 1 Cl px 8 -0.107118 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008605D-01
MO Center= -6.6D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192156 4 O py 105 0.180856 4 O s
73 0.168394 3 C px 188 0.142355 7 C s
99 0.136312 4 O py 107 0.130746 4 O py
101 0.122558 4 O s 69 0.116977 3 C px
131 -0.111707 5 C px 102 -0.099487 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783329D-01
MO Center= 9.3D-01, 2.9D-01, -8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175974 9 C px 276 -0.169687 10 C px
103 -0.142558 4 O py 225 -0.138778 8 C s
243 0.125131 9 C px 160 0.122544 6 C px
272 -0.119577 10 C px 132 -0.115497 5 C py
340 0.108612 15 H s 189 -0.102867 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729606D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201403 9 C py 161 0.190520 6 C py
219 -0.148845 8 C py 244 0.140120 9 C py
157 0.132581 6 C py 340 -0.123139 15 H s
252 0.118228 9 C py 132 -0.114360 5 C py
320 0.106406 13 H s 215 -0.105686 8 C py
Vector 31 Occ=2.000000D+00 E=-2.539599D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.260193 2 C s 104 -0.232425 4 O pz
18 -0.200629 1 Cl pz 108 -0.197732 4 O pz
75 -0.165842 3 C pz 100 -0.158757 4 O pz
9 0.127746 1 Cl pz 21 -0.116350 1 Cl pz
79 -0.112802 3 C pz 71 -0.111877 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342744D-01
MO Center= 1.5D+00, 7.4D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.181028 10 C py 350 -0.145181 16 H s
132 -0.144397 5 C py 218 0.143037 8 C px
161 0.137208 6 C py 273 0.127132 10 C py
330 0.125926 14 H s 349 -0.124593 16 H s
281 0.120484 10 C py 351 -0.107029 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094729D-01
MO Center= 3.9D-01, -1.4D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203332 1 Cl px 17 -0.163232 1 Cl py
278 -0.155984 10 C pz 19 0.139187 1 Cl px
249 -0.138983 9 C pz 7 -0.127283 1 Cl px
196 0.126497 7 C s 104 0.124719 4 O pz
225 -0.122308 8 C s 282 -0.118786 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065571D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.371304 3 C s 18 0.365534 1 Cl pz
17 -0.332282 1 Cl py 51 -0.295230 2 C s
254 -0.292480 9 C s 21 0.253267 1 Cl pz
82 -0.235238 3 C py 284 0.230685 10 C px
9 -0.227638 1 Cl pz 20 -0.225215 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984768D-01
MO Center= -1.4D+00, -1.2D+00, -4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.403696 1 Cl px 284 0.385019 10 C px
80 0.328934 3 C s 255 0.310232 9 C px
19 0.286230 1 Cl px 168 -0.268443 6 C px
254 -0.268239 9 C s 167 -0.265197 6 C s
225 -0.259664 8 C s 227 0.259197 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796676D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177333 6 C px 189 -0.162853 7 C px
218 0.157208 8 C px 320 -0.130988 13 H s
225 -0.127581 8 C s 156 0.123942 6 C px
185 -0.120136 7 C px 330 0.118536 14 H s
219 -0.114503 8 C py 214 0.109065 8 C px
Vector 37 Occ=2.000000D+00 E=-1.321061D-01
MO Center= -1.4D+00, 9.3D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269421 4 O px 106 0.260409 4 O px
103 0.205850 4 O py 107 0.196275 4 O py
98 0.187039 4 O px 196 0.156147 7 C s
104 -0.150654 4 O pz 51 0.144078 2 C s
99 0.144542 4 O py 108 -0.143437 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050493D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209983 5 C pz 249 -0.188281 9 C pz
137 0.179236 5 C pz 220 -0.174373 8 C pz
253 -0.171569 9 C pz 162 0.144842 6 C pz
224 -0.140993 8 C pz 104 -0.138649 4 O pz
129 0.137792 5 C pz 108 -0.131065 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.826285D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.207651 3 C s 278 0.205797 10 C pz
191 -0.200606 7 C pz 282 0.191858 10 C pz
162 -0.173951 6 C pz 284 0.172640 10 C px
195 -0.157007 7 C pz 254 -0.156383 9 C s
166 -0.151926 6 C pz 255 0.143607 9 C px
Vector 40 Occ=2.000000D+00 E=-8.107890D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.624916 9 C s 192 0.274992 7 C s
80 -0.266398 3 C s 190 0.265862 7 C py
194 0.246089 7 C py 283 0.240178 10 C s
196 -0.232875 7 C s 225 -0.232381 8 C s
188 0.230599 7 C s 139 -0.213643 5 C px
Vector 41 Occ=0.000000D+00 E= 5.579683D-02
MO Center= -7.6D-01, 6.1D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.159219 7 C s 22 -0.952651 1 Cl s
139 -0.776087 5 C px 53 -0.502762 2 C py
225 -0.503187 8 C s 138 -0.434596 5 C s
352 0.416525 16 H s 285 0.398952 10 C py
54 -0.354350 2 C pz 82 -0.346130 3 C py
Vector 42 Occ=0.000000D+00 E= 8.581292D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.397056 2 C s 225 3.842583 8 C s
196 -2.586398 7 C s 312 -2.461541 12 H s
139 2.356887 5 C px 284 -2.177822 10 C px
302 -2.123606 11 H s 342 -2.065703 15 H s
254 1.933837 9 C s 256 -1.747264 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792115D-02
MO Center= 1.8D+00, -2.0D+00, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.912309 5 C px 342 -4.744196 15 H s
225 4.602530 8 C s 80 3.682997 3 C s
255 3.535631 9 C px 138 2.945021 5 C s
167 -2.917594 6 C s 254 -2.728431 9 C s
256 -2.731135 9 C py 312 2.618872 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067532D-01
MO Center= -1.3D+00, -1.4D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.177212 7 C s 22 -3.401473 1 Cl s
51 3.362174 2 C s 352 3.025258 16 H s
284 2.891255 10 C px 254 -2.300021 9 C s
312 1.982333 12 H s 54 -1.810905 2 C pz
285 1.786061 10 C py 140 -1.683361 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158712D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.245490 7 C s 312 -3.959334 12 H s
332 -3.931019 14 H s 352 3.478582 16 H s
302 3.299139 11 H s 285 2.999625 10 C py
226 2.975817 8 C px 52 -2.257403 2 C px
254 -2.134238 9 C s 284 1.722844 10 C px
Vector 46 Occ=0.000000D+00 E= 1.297015D-01
MO Center= 2.5D+00, -7.8D-01, -5.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.102880 8 C s 80 7.768074 3 C s
226 -7.627928 8 C px 332 7.367417 14 H s
138 7.043333 5 C s 51 -6.913636 2 C s
342 -5.881515 15 H s 196 -4.991903 7 C s
254 -4.826347 9 C s 302 4.428809 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325922D-01
MO Center= 3.7D-04, 2.5D+00, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.095947 9 C s 80 -12.451765 3 C s
139 -10.361097 5 C px 322 7.553219 13 H s
284 -7.249718 10 C px 196 -7.122212 7 C s
168 5.912777 6 C px 169 -5.680697 6 C py
81 -5.365207 3 C px 140 5.364617 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419458D-01
MO Center= 1.3D+00, 4.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.461538 9 C s 322 3.385340 13 H s
168 3.257686 6 C px 80 -3.212961 3 C s
352 -3.168070 16 H s 196 -3.054807 7 C s
225 -2.903753 8 C s 140 2.555521 5 C py
342 2.340519 15 H s 139 -2.186025 5 C px
Vector 49 Occ=0.000000D+00 E= 1.447655D-01
MO Center= 9.1D-01, -8.5D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.680078 16 H s 225 6.755804 8 C s
256 -5.311899 9 C py 302 -5.156392 11 H s
342 -4.957353 15 H s 285 4.914231 10 C py
283 -4.726632 10 C s 168 -3.355261 6 C px
332 3.149980 14 H s 226 -3.115871 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608377D-01
MO Center= -9.8D-01, -1.5D+00, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.814191 8 C s 283 -6.578363 10 C s
256 -5.109025 9 C py 352 5.069152 16 H s
342 -4.068625 15 H s 254 -3.827800 9 C s
167 -2.727885 6 C s 22 2.660076 1 Cl s
285 2.643506 10 C py 51 -2.457626 2 C s
Vector 51 Occ=0.000000D+00 E= 1.642799D-01
MO Center= -9.7D-01, -3.5D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.874481 2 C s 80 -9.647769 3 C s
82 6.306223 3 C py 138 -5.998546 5 C s
196 5.730290 7 C s 256 -4.945273 9 C py
285 4.955970 10 C py 283 -4.576242 10 C s
53 4.071419 2 C py 322 -3.919291 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681639D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.224215 8 C s 283 -9.168567 10 C s
51 8.996789 2 C s 139 8.878009 5 C px
254 -7.469100 9 C s 196 -5.845104 7 C s
138 5.358463 5 C s 256 -5.275196 9 C py
54 -5.056081 2 C pz 22 -4.457910 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775274D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.068725 7 C s 284 7.160236 10 C px
51 -7.013295 2 C s 225 -6.964745 8 C s
168 -5.124837 6 C px 138 -4.870504 5 C s
82 -4.749235 3 C py 139 -4.764612 5 C px
283 4.376409 10 C s 197 -3.706013 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851159D-01
MO Center= 2.3D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.751453 7 C s 254 -15.475051 9 C s
225 -11.042512 8 C s 284 10.893341 10 C px
80 10.524509 3 C s 140 -10.442422 5 C py
168 -9.841727 6 C px 255 7.702552 9 C px
283 7.504408 10 C s 197 -5.835445 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896901D-01
MO Center= 7.8D-02, -1.7D-01, 6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.800835 9 C s 80 -5.198107 3 C s
284 -3.651897 10 C px 139 -3.261112 5 C px
312 -3.201568 12 H s 196 -2.565028 7 C s
283 2.300784 10 C s 81 -2.003029 3 C px
22 1.965333 1 Cl s 54 1.837327 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966375D-01
MO Center= 4.1D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.383894 5 C px 80 17.990053 3 C s
254 -14.994364 9 C s 138 14.073413 5 C s
196 -14.075020 7 C s 225 12.890101 8 C s
51 12.104113 2 C s 167 -10.010678 6 C s
285 -7.277846 10 C py 283 -6.713938 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043493D-01
MO Center= 1.6D+00, 1.5D-01, 5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.553359 7 C s 225 -13.865408 8 C s
284 11.471177 10 C px 283 9.165557 10 C s
140 -7.868265 5 C py 255 7.851141 9 C px
80 7.804392 3 C s 254 -7.616236 9 C s
168 -5.370532 6 C px 197 -5.024590 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089534D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.627509 2 C s 139 10.642390 5 C px
167 -8.870842 6 C s 255 8.172625 9 C px
225 6.029749 8 C s 342 -5.876778 15 H s
81 5.253565 3 C px 285 -5.217237 10 C py
227 5.128805 8 C py 140 -4.776355 5 C py
Vector 59 Occ=0.000000D+00 E= 2.130956D-01
MO Center= 5.8D-01, 4.8D-01, -3.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.777609 2 C s 139 15.239803 5 C px
167 -12.042707 6 C s 254 -10.172521 9 C s
81 9.288751 3 C px 255 7.261414 9 C px
83 -6.875342 3 C pz 284 6.641931 10 C px
80 5.889889 3 C s 82 5.357339 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172476D-01
MO Center= 4.3D-01, -1.9D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.014647 8 C s 51 24.674061 2 C s
138 -16.199680 5 C s 196 11.917777 7 C s
81 10.466874 3 C px 80 -9.726666 3 C s
256 7.399882 9 C py 283 7.133471 10 C s
226 7.044356 8 C px 22 -6.748088 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185391D-01
MO Center= -1.0D+00, -6.6D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.722069 9 C s 196 -16.179202 7 C s
283 8.099718 10 C s 140 7.361711 5 C py
256 7.255870 9 C py 284 -7.270931 10 C px
80 -6.994083 3 C s 352 -6.709506 16 H s
51 5.607959 2 C s 312 -5.263796 12 H s
Vector 62 Occ=0.000000D+00 E= 2.256098D-01
MO Center= -3.1D-01, -2.0D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.244507 10 C s 225 -9.067061 8 C s
256 8.427605 9 C py 284 8.308139 10 C px
227 7.794803 8 C py 312 6.704913 12 H s
255 6.541483 9 C px 51 -5.331807 2 C s
285 -5.126282 10 C py 169 -4.899093 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301586D-01
MO Center= 9.4D-01, -1.4D+00, 7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.471828 8 C s 256 -13.277657 9 C py
283 -11.198564 10 C s 285 10.451897 10 C py
80 -10.077653 3 C s 284 -8.030975 10 C px
342 -6.958607 15 H s 302 6.570535 11 H s
227 -6.534400 8 C py 352 6.345381 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371030D-01
MO Center= 4.4D-02, -4.9D-01, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.371218 5 C px 80 13.146149 3 C s
254 -11.782431 9 C s 81 10.452628 3 C px
22 9.700057 1 Cl s 196 -9.604323 7 C s
285 -9.370284 10 C py 167 -8.146457 6 C s
53 8.080081 2 C py 255 7.955278 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441631D-01
MO Center= 1.6D+00, 4.8D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.471268 9 C s 80 -15.922018 3 C s
196 -15.237378 7 C s 284 -14.597783 10 C px
225 11.183401 8 C s 226 -7.526605 8 C px
139 -7.193868 5 C px 352 -6.610462 16 H s
332 6.575214 14 H s 168 5.723070 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465097D-01
MO Center= 1.1D+00, -2.9D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.762258 3 C s 51 19.364231 2 C s
138 -14.650570 5 C s 254 11.691890 9 C s
226 9.486049 8 C px 225 -8.591043 8 C s
196 8.539278 7 C s 255 -7.317640 9 C px
139 -6.694709 5 C px 302 -6.516162 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525949D-01
MO Center= 5.6D-01, 1.7D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.535670 9 C s 51 -19.141280 2 C s
139 -18.399534 5 C px 80 -16.559677 3 C s
225 -16.140622 8 C s 167 14.252967 6 C s
168 13.117858 6 C px 196 -12.344185 7 C s
140 11.275327 5 C py 283 10.841580 10 C s
Vector 68 Occ=0.000000D+00 E= 2.584887D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.376567 2 C s 168 20.740545 6 C px
225 -19.752126 8 C s 81 17.095324 3 C px
197 15.412324 7 C px 82 14.494785 3 C py
196 -12.405056 7 C s 169 12.228605 6 C py
198 -9.541942 7 C py 227 -9.011550 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618561D-01
MO Center= 1.4D+00, 4.9D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.959220 7 C s 254 -6.209933 9 C s
51 5.404625 2 C s 284 4.880785 10 C px
168 -4.708952 6 C px 167 -4.372333 6 C s
228 -3.888304 8 C pz 83 -3.438707 3 C pz
199 3.400291 7 C pz 139 3.371478 5 C px
Vector 70 Occ=0.000000D+00 E= 2.657788D-01
MO Center= 9.8D-01, 4.2D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.101257 9 C s 80 -6.524608 3 C s
225 -6.123067 8 C s 285 6.057024 10 C py
352 5.904330 16 H s 139 -4.816781 5 C px
196 -3.807516 7 C s 342 -3.511754 15 H s
168 3.470441 6 C px 52 -2.934959 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693531D-01
MO Center= 9.2D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.069341 9 C s 139 7.720580 5 C px
169 7.673200 6 C py 322 -6.724994 13 H s
22 6.127722 1 Cl s 140 -5.267436 5 C py
82 5.186578 3 C py 80 4.132485 3 C s
168 -3.869079 6 C px 227 -3.857878 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752940D-01
MO Center= 8.8D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.669699 2 C s 80 -9.091342 3 C s
284 -7.448416 10 C px 254 6.033222 9 C s
196 -5.886808 7 C s 82 5.722525 3 C py
140 4.675771 5 C py 168 4.551862 6 C px
83 -4.247216 3 C pz 141 4.051945 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.793150D-01
MO Center= 1.8D+00, 4.8D-01, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.517195 8 C s 51 -18.084097 2 C s
197 -10.523823 7 C px 81 -9.759585 3 C px
168 -9.442600 6 C px 82 -7.969994 3 C py
352 -7.656164 16 H s 255 -7.110787 9 C px
198 5.623077 7 C py 227 5.337254 8 C py
Vector 74 Occ=0.000000D+00 E= 2.857563D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.246920 8 C py 254 12.758817 9 C s
80 -11.822266 3 C s 168 -9.557750 6 C px
352 9.005631 16 H s 255 8.653481 9 C px
167 -8.304959 6 C s 51 8.186146 2 C s
285 7.949757 10 C py 138 -7.423218 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930667D-01
MO Center= 6.7D-01, 3.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.150256 8 C s 196 14.684767 7 C s
227 -14.229371 8 C py 283 -13.422358 10 C s
80 -13.094314 3 C s 284 -12.860589 10 C px
51 12.751370 2 C s 255 -12.290463 9 C px
256 -9.491242 9 C py 257 7.223345 9 C pz
Vector 76 Occ=0.000000D+00 E= 2.991022D-01
MO Center= 6.0D-01, 7.1D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.063622 2 C s 225 -16.794772 8 C s
283 8.490405 10 C s 22 -7.999993 1 Cl s
254 6.683603 9 C s 256 6.023873 9 C py
83 -5.318182 3 C pz 140 4.956576 5 C py
139 4.785126 5 C px 255 4.211767 9 C px
Vector 77 Occ=0.000000D+00 E= 3.088361D-01
MO Center= 4.4D-01, 1.3D-02, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.329558 9 C s 51 -25.838223 2 C s
225 -21.034358 8 C s 283 20.386024 10 C s
139 -18.454201 5 C px 81 -16.244482 3 C px
227 14.812062 8 C py 285 12.343727 10 C py
167 11.002909 6 C s 80 -10.934041 3 C s
Vector 78 Occ=0.000000D+00 E= 3.150647D-01
MO Center= 1.9D-01, 5.0D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.686872 3 C s 196 -25.869132 7 C s
225 -22.448450 8 C s 138 16.341431 5 C s
22 -14.076359 1 Cl s 140 12.563237 5 C py
256 11.950110 9 C py 283 11.231063 10 C s
285 -10.971754 10 C py 168 10.834388 6 C px
Vector 79 Occ=0.000000D+00 E= 3.235480D-01
MO Center= 1.3D-01, -2.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.542764 2 C s 80 -34.838462 3 C s
254 34.413651 9 C s 225 -29.211350 8 C s
138 -23.621167 5 C s 140 16.025356 5 C py
168 12.324199 6 C px 283 11.763237 10 C s
226 10.464642 8 C px 139 -9.447528 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276690D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.555098 8 C s 51 49.098874 2 C s
196 -44.881322 7 C s 283 -33.619843 10 C s
167 -30.828366 6 C s 82 19.419834 3 C py
81 18.275106 3 C px 139 14.386919 5 C px
80 -11.974366 3 C s 198 11.814239 7 C py
Vector 81 Occ=0.000000D+00 E= 3.345629D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -49.084147 9 C s 196 48.148747 7 C s
227 -40.263596 8 C py 283 -37.292879 10 C s
225 27.052638 8 C s 255 -24.902083 9 C px
256 -23.357733 9 C py 197 13.745691 7 C px
198 -10.266485 7 C py 167 9.901876 6 C s
Vector 82 Occ=0.000000D+00 E= 3.393703D-01
MO Center= 6.3D-01, 2.1D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.816199 3 C s 139 28.048276 5 C px
167 -26.730482 6 C s 255 23.824264 9 C px
254 -22.677272 9 C s 227 21.900131 8 C py
138 17.292249 5 C s 284 16.673906 10 C px
140 -13.455775 5 C py 285 -13.470691 10 C py
Vector 83 Occ=0.000000D+00 E= 3.443083D-01
MO Center= 8.7D-01, 2.4D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.438216 9 C s 139 -32.137908 5 C px
225 -31.359482 8 C s 283 28.294024 10 C s
138 -23.052713 5 C s 80 -20.117475 3 C s
227 18.329678 8 C py 256 17.178843 9 C py
197 -12.908515 7 C px 51 -11.908560 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532272D-01
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.523758 8 C py 255 -42.321868 9 C px
167 41.592516 6 C s 80 -36.118289 3 C s
284 -36.249918 10 C px 283 -34.428284 10 C s
139 -29.030527 5 C px 197 27.886109 7 C px
225 23.541532 8 C s 140 22.531773 5 C py
Vector 85 Occ=0.000000D+00 E= 3.616895D-01
MO Center= 1.1D+00, 9.5D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.686535 7 C s 225 -46.728246 8 C s
284 46.638584 10 C px 168 -44.034846 6 C px
283 37.976352 10 C s 138 -37.228404 5 C s
197 -34.310775 7 C px 167 -32.822471 6 C s
140 -32.152616 5 C py 255 30.934091 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694181D-01
MO Center= 7.5D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.081517 6 C s 227 -29.754233 8 C py
168 23.278542 6 C px 284 -22.626446 10 C px
255 -22.485614 9 C px 197 21.976028 7 C px
256 -17.342466 9 C py 283 -16.856199 10 C s
139 -16.044239 5 C px 80 -14.547801 3 C s
Vector 87 Occ=0.000000D+00 E= 3.823549D-01
MO Center= 8.3D-01, 1.2D+00, 4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.145597 6 C px 197 47.257492 7 C px
227 -44.515231 8 C py 80 37.706683 3 C s
254 -37.108061 9 C s 169 36.604213 6 C py
196 -34.936352 7 C s 225 -32.427673 8 C s
51 30.983689 2 C s 138 28.881829 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966148D-01
MO Center= -4.9D-01, -2.7D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.733670 2 C s 168 28.560015 6 C px
227 -26.091460 8 C py 225 -22.390638 8 C s
197 22.086682 7 C px 255 -19.342749 9 C px
22 -17.327107 1 Cl s 80 -16.363753 3 C s
81 16.363674 3 C px 169 15.672847 6 C py
Vector 89 Occ=0.000000D+00 E= 4.037188D-01
MO Center= 6.5D-01, -2.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.947935 7 C s 138 -27.103031 5 C s
168 -26.889085 6 C px 284 21.435409 10 C px
197 -19.197185 7 C px 140 -17.129363 5 C py
51 16.913371 2 C s 225 -13.758873 8 C s
169 -13.629266 6 C py 167 -13.192991 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136259D-01
MO Center= 3.2D-01, 3.1D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.941212 7 C s 80 -13.337360 3 C s
168 -12.404806 6 C px 138 -11.438565 5 C s
256 9.629843 9 C py 139 -8.694351 5 C px
342 7.752556 15 H s 81 -7.496841 3 C px
51 6.870242 2 C s 255 -6.603545 9 C px
Vector 91 Occ=0.000000D+00 E= 4.153584D-01
MO Center= -1.7D-01, 1.2D+00, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.534069 2 C s 168 19.747587 6 C px
196 -18.149415 7 C s 82 16.082094 3 C py
80 -14.841950 3 C s 284 -13.734979 10 C px
254 13.079829 9 C s 256 -12.524922 9 C py
283 -11.589884 10 C s 81 8.094583 3 C px
Vector 92 Occ=0.000000D+00 E= 4.188244D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.701730 3 C s 254 -24.077369 9 C s
138 18.238281 5 C s 139 15.827651 5 C px
226 -14.691707 8 C px 169 12.588585 6 C py
255 11.085468 9 C px 196 -10.073179 7 C s
332 9.067067 14 H s 284 8.606687 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344672D-01
MO Center= -4.5D-01, 9.7D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.610228 7 C s 254 -23.806862 9 C s
168 -19.283354 6 C px 225 19.117630 8 C s
140 -16.397114 5 C py 139 15.384224 5 C px
256 -10.718824 9 C py 167 -10.362294 6 C s
283 -10.108083 10 C s 51 8.987027 2 C s
Vector 94 Occ=0.000000D+00 E= 4.426265D-01
MO Center= 1.4D-01, 4.7D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.275885 8 C s 254 -14.360538 9 C s
283 -14.204866 10 C s 82 13.084044 3 C py
51 12.000509 2 C s 256 -11.581501 9 C py
139 10.806016 5 C px 140 -7.351740 5 C py
227 -7.220094 8 C py 167 -6.084694 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545128D-01
MO Center= -8.2D-01, 6.0D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.664658 2 C s 139 13.850694 5 C px
284 13.635997 10 C px 167 -13.525278 6 C s
285 -12.973298 10 C py 80 12.361577 3 C s
81 12.107881 3 C px 256 10.981565 9 C py
254 -10.752145 9 C s 83 -8.608850 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676692D-01
MO Center= -1.8D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.360197 6 C px 225 -23.958629 8 C s
51 18.443406 2 C s 254 16.995200 9 C s
196 -16.786793 7 C s 140 14.713726 5 C py
167 12.924959 6 C s 226 10.929665 8 C px
197 10.836115 7 C px 80 -10.594526 3 C s
Vector 97 Occ=0.000000D+00 E= 4.851241D-01
MO Center= -2.8D-01, 6.8D-01, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.345053 8 C s 80 -25.816626 3 C s
168 -23.309738 6 C px 196 20.057170 7 C s
167 -14.870078 6 C s 283 -13.387397 10 C s
138 -13.133944 5 C s 140 -13.000228 5 C py
226 -12.477698 8 C px 256 -11.151102 9 C py
Vector 98 Occ=0.000000D+00 E= 4.938508D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -13.733234 6 C s 51 13.597735 2 C s
168 -10.187825 6 C px 255 10.153903 9 C px
227 9.500433 8 C py 139 8.363689 5 C px
285 -8.166556 10 C py 284 7.333896 10 C px
197 -6.801518 7 C px 47 -6.037819 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973151D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.112921 2 C s 284 11.699705 10 C px
225 -9.473725 8 C s 167 -9.216941 6 C s
81 7.803815 3 C px 196 6.898385 7 C s
138 -6.273726 5 C s 169 6.161130 6 C py
250 -5.729558 9 C s 254 -5.743430 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096883D-01
MO Center= -8.1D-01, -4.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.306936 2 C s 80 10.907376 3 C s
254 -9.627195 9 C s 285 -9.499568 10 C py
81 9.276340 3 C px 284 7.715852 10 C px
352 -6.926709 16 H s 167 -6.423558 6 C s
225 -6.089326 8 C s 256 5.591245 9 C py
Vector 101 Occ=0.000000D+00 E= 5.181300D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.218158 3 C s 196 -11.122291 7 C s
139 10.506973 5 C px 167 -9.515319 6 C s
255 8.909837 9 C px 227 8.679883 8 C py
81 7.678489 3 C px 76 6.831895 3 C s
82 6.363583 3 C py 138 6.024954 5 C s
Vector 102 Occ=0.000000D+00 E= 5.282740D-01
MO Center= 1.1D-01, -8.0D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.144943 7 C s 254 -13.698327 9 C s
168 -11.859916 6 C px 284 11.197469 10 C px
140 -11.057338 5 C py 139 10.766443 5 C px
255 10.293472 9 C px 167 -10.021336 6 C s
80 8.486347 3 C s 227 6.631749 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423211D-01
MO Center= -5.7D-01, -3.3D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.053406 2 C s 196 11.825827 7 C s
167 -8.581028 6 C s 138 -8.082202 5 C s
82 7.403783 3 C py 284 7.365005 10 C px
225 -7.080007 8 C s 81 6.275294 3 C px
140 -6.273262 5 C py 254 -5.458009 9 C s
Vector 104 Occ=0.000000D+00 E= 5.561154D-01
MO Center= 5.8D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.627579 3 C s 254 -22.102015 9 C s
138 21.402241 5 C s 139 17.731696 5 C px
225 15.677519 8 C s 283 -12.371811 10 C s
196 -10.884923 7 C s 169 10.483743 6 C py
227 -8.498615 8 C py 256 -8.505153 9 C py
Vector 105 Occ=0.000000D+00 E= 5.603777D-01
MO Center= -1.2D+00, -8.0D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.184020 7 C s 51 13.181731 2 C s
139 11.874954 5 C px 168 11.550838 6 C px
197 8.940022 7 C px 283 -8.283493 10 C s
227 -7.803312 8 C py 169 7.740020 6 C py
81 7.215821 3 C px 138 6.660009 5 C s
Vector 106 Occ=0.000000D+00 E= 5.658962D-01
MO Center= -3.2D-01, -9.6D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.982173 6 C s 82 -6.423725 3 C py
81 -5.686761 3 C px 140 5.371341 5 C py
51 -5.123847 2 C s 279 5.096532 10 C s
163 -4.639157 6 C s 134 4.414398 5 C s
47 3.804828 2 C s 197 3.774688 7 C px
Vector 107 Occ=0.000000D+00 E= 5.800664D-01
MO Center= -3.1D-01, -5.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.912295 9 C s 80 -10.497395 3 C s
139 -9.230879 5 C px 283 8.663048 10 C s
227 8.083474 8 C py 138 -6.911441 5 C s
197 -5.600090 7 C px 134 5.175325 5 C s
169 -5.021500 6 C py 250 -4.629943 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823254D-01
MO Center= 3.0D-01, 1.2D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.574463 2 C s 163 6.695196 6 C s
225 -4.936202 8 C s 254 4.357155 9 C s
196 -4.244521 7 C s 168 4.117934 6 C px
250 -3.869750 9 C s 134 3.692334 5 C s
109 -3.345774 4 O s 76 3.293920 3 C s
Vector 109 Occ=0.000000D+00 E= 5.938845D-01
MO Center= -1.1D+00, -6.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.407103 7 C s 139 -9.895388 5 C px
51 -7.391307 2 C s 225 -6.669962 8 C s
82 -6.388631 3 C py 138 -6.353394 5 C s
168 -6.365887 6 C px 284 4.796722 10 C px
76 -3.896417 3 C s 140 -3.639856 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044675D-01
MO Center= 3.4D-01, -5.0D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.075816 1 Cl s 279 5.491111 10 C s
76 4.870064 3 C s 53 4.352440 2 C py
352 4.344426 16 H s 51 -4.282700 2 C s
81 4.176312 3 C px 221 -3.963054 8 C s
82 3.466930 3 C py 255 3.067063 9 C px
Vector 111 Occ=0.000000D+00 E= 6.129538D-01
MO Center= 8.1D-02, -3.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 22.990979 3 C s 284 19.288864 10 C px
255 16.896189 9 C px 167 -14.440282 6 C s
227 14.475738 8 C py 254 -11.834835 9 C s
168 -11.602944 6 C px 283 11.570731 10 C s
197 -9.401189 7 C px 140 -9.118504 5 C py
Vector 112 Occ=0.000000D+00 E= 6.186292D-01
MO Center= -6.8D-01, -5.8D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.246541 10 C s 168 11.643790 6 C px
227 -11.255763 8 C py 255 -9.314632 9 C px
225 8.717307 8 C s 197 8.243048 7 C px
256 -7.681239 9 C py 284 -6.322800 10 C px
167 6.216553 6 C s 81 5.698726 3 C px
Vector 113 Occ=0.000000D+00 E= 6.242527D-01
MO Center= 4.6D-01, -1.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.015873 8 C s 196 -9.252714 7 C s
51 8.567603 2 C s 22 -7.102211 1 Cl s
279 6.072714 10 C s 254 4.950631 9 C s
283 -4.599936 10 C s 138 4.389898 5 C s
76 -4.333784 3 C s 284 -3.798636 10 C px
Vector 114 Occ=0.000000D+00 E= 6.399004D-01
MO Center= 6.9D-01, -1.7D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.549567 6 C px 283 -17.529335 10 C s
196 -16.253944 7 C s 227 -14.413534 8 C py
51 13.278840 2 C s 197 12.845955 7 C px
255 -11.893145 9 C px 284 -11.866840 10 C px
256 -11.669325 9 C py 225 11.313673 8 C s
Vector 115 Occ=0.000000D+00 E= 6.476705D-01
MO Center= 1.2D+00, 4.2D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.847896 3 C s 283 13.082663 10 C s
284 12.593881 10 C px 254 -12.033585 9 C s
225 -11.690411 8 C s 255 10.950175 9 C px
139 9.701832 5 C px 196 9.588426 7 C s
285 -9.218445 10 C py 168 -9.155523 6 C px
Vector 116 Occ=0.000000D+00 E= 6.486512D-01
MO Center= -4.5D-01, -8.2D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.387366 6 C s 168 12.903055 6 C px
197 10.252400 7 C px 196 -9.653095 7 C s
284 -9.574791 10 C px 227 -8.813832 8 C py
225 -8.276856 8 C s 139 -7.919916 5 C px
254 7.079957 9 C s 140 6.736627 5 C py
Vector 117 Occ=0.000000D+00 E= 6.613062D-01
MO Center= 8.6D-01, 5.8D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.562852 7 C s 254 -12.502624 9 C s
284 9.386377 10 C px 80 9.008751 3 C s
140 -7.781810 5 C py 225 -7.674547 8 C s
167 -7.633635 6 C s 221 -7.156681 8 C s
250 6.571103 9 C s 279 -6.240875 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742331D-01
MO Center= 7.9D-01, -2.9D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.236644 8 C s 47 7.581178 2 C s
254 7.572608 9 C s 22 -5.970320 1 Cl s
196 -5.747767 7 C s 139 -4.926236 5 C px
284 -4.385533 10 C px 227 4.046332 8 C py
76 -3.927055 3 C s 51 -3.872855 2 C s
Vector 119 Occ=0.000000D+00 E= 6.780407D-01
MO Center= 9.1D-01, 2.5D-01, 8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.488134 2 C s 168 16.908237 6 C px
196 -15.921838 7 C s 80 -15.038165 3 C s
254 14.573644 9 C s 284 -12.046096 10 C px
140 11.726495 5 C py 227 -11.182853 8 C py
197 11.101188 7 C px 255 -10.484983 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830174D-01
MO Center= 1.4D-01, 1.6D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.288658 5 C px 47 10.194411 2 C s
138 10.235392 5 C s 225 10.178053 8 C s
196 -9.977409 7 C s 51 8.972810 2 C s
254 -7.211049 9 C s 283 -6.910051 10 C s
80 6.342213 3 C s 168 6.073298 6 C px
Vector 121 Occ=0.000000D+00 E= 6.880333D-01
MO Center= 4.4D-01, 3.6D-02, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.429229 2 C s 225 -15.024612 8 C s
284 11.308296 10 C px 139 11.063395 5 C px
80 9.436667 3 C s 81 9.294729 3 C px
283 8.519998 10 C s 256 8.296302 9 C py
167 -7.879848 6 C s 285 -7.199870 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039670D-01
MO Center= 1.0D+00, 2.4D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.215248 8 C s 196 -9.763076 7 C s
138 6.429566 5 C s 283 -6.426228 10 C s
284 -6.170210 10 C px 6 4.989967 1 Cl s
22 -3.306674 1 Cl s 250 2.837004 9 C s
256 -2.778784 9 C py 52 -2.239351 2 C px
Vector 123 Occ=0.000000D+00 E= 7.093784D-01
MO Center= -1.0D-01, -1.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.872681 9 C s 80 20.188647 3 C s
284 13.211034 10 C px 196 11.469310 7 C s
51 -8.772680 2 C s 225 -8.719536 8 C s
139 8.119764 5 C px 140 -8.092724 5 C py
255 7.192007 9 C px 6 6.233061 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.199949D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.287538 8 C s 196 -10.170775 7 C s
284 -7.132496 10 C px 51 -6.300689 2 C s
283 -5.145301 10 C s 254 4.819162 9 C s
138 4.786693 5 C s 80 -3.335626 3 C s
81 -3.275997 3 C px 256 -3.230490 9 C py
Vector 125 Occ=0.000000D+00 E= 7.251992D-01
MO Center= 8.9D-01, -2.2D-02, -1.3D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.249856 3 C s 80 -5.494811 3 C s
283 -4.727027 10 C s 255 -4.569747 9 C px
227 -4.421492 8 C py 279 4.259784 10 C s
6 -4.120879 1 Cl s 225 4.078585 8 C s
284 -3.863204 10 C px 51 3.754244 2 C s
Vector 126 Occ=0.000000D+00 E= 7.288010D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.215632 8 C s 51 15.233476 2 C s
192 -9.666010 7 C s 255 9.433452 9 C px
82 8.448053 3 C py 81 8.294085 3 C px
76 -8.047078 3 C s 283 7.536668 10 C s
140 -6.710541 5 C py 227 6.388576 8 C py
Vector 127 Occ=0.000000D+00 E= 7.478387D-01
MO Center= 1.6D-01, -5.8D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.917430 2 C s 80 -16.459216 3 C s
284 -14.320435 10 C px 255 -13.169424 9 C px
76 -12.376552 3 C s 227 -11.400624 8 C py
168 10.623476 6 C px 254 9.680543 9 C s
140 8.915581 5 C py 197 8.782614 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565313D-01
MO Center= 7.6D-01, 5.7D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.398566 2 C s 168 10.537102 6 C px
80 10.369499 3 C s 196 -9.124379 7 C s
81 8.900733 3 C px 225 -8.717515 8 C s
279 7.997534 10 C s 254 -7.610150 9 C s
250 -7.487025 9 C s 169 7.437663 6 C py
Vector 129 Occ=0.000000D+00 E= 7.674535D-01
MO Center= 1.2D+00, 3.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.578175 2 C s 225 -15.197001 8 C s
196 13.616464 7 C s 227 -12.721755 8 C py
80 -11.828045 3 C s 167 11.280255 6 C s
138 -10.918366 5 C s 139 -10.919033 5 C px
255 -10.807788 9 C px 197 8.403662 7 C px
Vector 130 Occ=0.000000D+00 E= 7.705458D-01
MO Center= 1.1D+00, 1.3D-01, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.882773 3 C s 51 -17.325633 2 C s
284 9.894322 10 C px 254 -9.699251 9 C s
138 9.382841 5 C s 256 6.967210 9 C py
285 -6.770496 10 C py 225 -6.556047 8 C s
255 6.493289 9 C px 283 5.942205 10 C s
Vector 131 Occ=0.000000D+00 E= 7.801171D-01
MO Center= 6.4D-01, 7.8D-02, -9.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.358037 2 C s 139 15.113783 5 C px
80 14.237612 3 C s 254 -12.905545 9 C s
285 -9.824101 10 C py 163 8.731063 6 C s
196 -8.172397 7 C s 81 8.097994 3 C px
167 -7.913094 6 C s 138 7.255164 5 C s
Vector 132 Occ=0.000000D+00 E= 7.829927D-01
MO Center= 1.9D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.722818 8 C s 51 -19.062891 2 C s
196 -17.955377 7 C s 221 -16.132898 8 C s
284 -13.153916 10 C px 226 -10.957426 8 C px
283 -10.704328 10 C s 138 10.457864 5 C s
250 10.394958 9 C s 254 8.698534 9 C s
Vector 133 Occ=0.000000D+00 E= 7.928440D-01
MO Center= 1.6D+00, 6.0D-02, -3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.577879 8 C s 254 -22.577125 9 C s
283 -22.628240 10 C s 139 14.658427 5 C px
221 -14.719618 8 C s 138 14.090060 5 C s
80 12.514776 3 C s 250 11.619090 9 C s
256 -10.901659 9 C py 227 -8.871934 8 C py
Vector 134 Occ=0.000000D+00 E= 8.004425D-01
MO Center= 1.0D+00, -5.7D-03, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.528071 7 C s 139 -17.645607 5 C px
51 -17.287203 2 C s 225 -16.478817 8 C s
138 -14.953161 5 C s 192 -12.585872 7 C s
168 -11.252244 6 C px 163 10.172384 6 C s
167 9.352417 6 C s 80 -8.742622 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102701D-01
MO Center= -8.9D-03, 1.3D-02, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.731908 2 C s 138 -10.467966 5 C s
80 -10.251361 3 C s 196 9.145046 7 C s
22 -7.405861 1 Cl s 221 6.691272 8 C s
225 -5.682792 8 C s 192 -5.356894 7 C s
54 -5.069038 2 C pz 301 -4.417945 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120277D-01
MO Center= 8.4D-01, -8.4D-02, -6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.309164 2 C s 196 23.650452 7 C s
138 -13.506671 5 C s 254 -11.759253 9 C s
82 9.484241 3 C py 167 -8.959352 6 C s
80 -8.849849 3 C s 226 8.369931 8 C px
285 8.217649 10 C py 81 8.032604 3 C px
Vector 137 Occ=0.000000D+00 E= 8.201309D-01
MO Center= 1.3D+00, 5.3D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.314553 9 C s 225 19.813438 8 C s
139 14.526976 5 C px 196 14.553813 7 C s
168 -14.308606 6 C px 140 -12.295057 5 C py
167 -11.939654 6 C s 256 -10.340146 9 C py
283 -9.930144 10 C s 250 8.985390 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281225D-01
MO Center= 1.5D+00, 1.2D+00, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.636055 8 C s 254 -16.213263 9 C s
80 11.465163 3 C s 139 11.331332 5 C px
226 -10.036416 8 C px 168 -9.936447 6 C px
283 -9.145216 10 C s 138 8.832197 5 C s
140 -7.839953 5 C py 169 7.434975 6 C py
Vector 139 Occ=0.000000D+00 E= 8.294979D-01
MO Center= 1.1D+00, 7.2D-01, -1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -13.694222 8 C s 167 12.588540 6 C s
168 12.573851 6 C px 254 12.288248 9 C s
139 -10.558817 5 C px 140 8.951879 5 C py
192 -8.937671 7 C s 80 -8.692563 3 C s
284 -8.075116 10 C px 250 7.244884 9 C s
Vector 140 Occ=0.000000D+00 E= 8.419511D-01
MO Center= 7.5D-01, 8.1D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.751975 9 C s 80 -13.909568 3 C s
196 -12.924611 7 C s 139 -10.347853 5 C px
140 9.126968 5 C py 51 8.089005 2 C s
134 7.758552 5 C s 284 -7.197819 10 C px
168 6.341222 6 C px 221 -5.401520 8 C s
Vector 141 Occ=0.000000D+00 E= 8.523607D-01
MO Center= 5.4D-01, 2.4D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.970584 9 C s 225 -11.836407 8 C s
134 -10.955694 5 C s 256 9.692884 9 C py
283 9.475365 10 C s 76 8.986591 3 C s
196 -9.023022 7 C s 250 -8.173848 9 C s
51 7.668831 2 C s 227 5.861458 8 C py
Vector 142 Occ=0.000000D+00 E= 8.542542D-01
MO Center= 9.4D-01, 3.1D-01, -1.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.752648 9 C s 76 11.902131 3 C s
51 9.534924 2 C s 196 9.460220 7 C s
168 -8.680306 6 C px 284 8.607280 10 C px
167 -8.422601 6 C s 279 7.966267 10 C s
80 6.998020 3 C s 134 -6.425366 5 C s
Vector 143 Occ=0.000000D+00 E= 8.701057D-01
MO Center= 7.5D-01, 1.3D-01, -9.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.224836 5 C s 80 -6.989763 3 C s
192 -6.192050 7 C s 196 5.931952 7 C s
225 5.514581 8 C s 221 -4.938275 8 C s
138 -3.691654 5 C s 168 -3.621390 6 C px
81 -3.566385 3 C px 281 -3.575923 10 C py
Vector 144 Occ=0.000000D+00 E= 8.773447D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.431694 6 C s 196 -8.031632 7 C s
51 7.965944 2 C s 225 6.210890 8 C s
254 5.121368 9 C s 76 -5.052191 3 C s
279 -4.351505 10 C s 284 -3.987128 10 C px
82 3.900749 3 C py 167 -3.635153 6 C s
Vector 145 Occ=0.000000D+00 E= 8.865646D-01
MO Center= 5.0D-01, 5.2D-01, -7.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.627093 3 C s 138 8.692324 5 C s
279 8.163345 10 C s 196 -7.079716 7 C s
254 -6.687158 9 C s 163 -6.001572 6 C s
168 5.930275 6 C px 197 5.613611 7 C px
225 -4.411356 8 C s 109 -4.205204 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101971D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.077864 3 C s 139 4.328924 5 C px
284 4.109799 10 C px 254 -3.991142 9 C s
192 3.466810 7 C s 255 2.917253 9 C px
6 -2.696405 1 Cl s 225 -2.655900 8 C s
283 2.654214 10 C s 168 -2.582119 6 C px
Vector 147 Occ=0.000000D+00 E= 9.224208D-01
MO Center= 1.5D+00, 3.1D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.213833 6 C s 192 -15.822639 7 C s
279 15.051897 10 C s 250 -14.178528 9 C s
134 -13.417194 5 C s 221 12.581339 8 C s
227 8.430309 8 C py 254 7.870318 9 C s
255 6.760542 9 C px 225 -6.137633 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382297D-01
MO Center= 3.1D-01, 9.4D-02, -8.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.944892 6 C s 192 -12.758039 7 C s
51 8.436933 2 C s 80 -7.482848 3 C s
227 -6.606656 8 C py 168 6.291842 6 C px
255 -6.071534 9 C px 134 -5.725514 5 C s
221 5.445407 8 C s 139 -5.371536 5 C px
Vector 149 Occ=0.000000D+00 E= 9.603589D-01
MO Center= 9.1D-01, 1.4D-01, -1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.258055 5 C px 196 -11.101144 7 C s
51 10.794141 2 C s 80 9.906222 3 C s
47 -8.163178 2 C s 192 7.088178 7 C s
138 6.911366 5 C s 168 5.702375 6 C px
254 -5.697352 9 C s 250 5.284168 9 C s
Vector 150 Occ=0.000000D+00 E= 9.636770D-01
MO Center= 4.7D-01, -9.3D-02, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.675379 8 C py 80 10.856636 3 C s
283 10.219178 10 C s 255 9.722571 9 C px
284 9.676055 10 C px 225 -7.598718 8 C s
51 -7.290620 2 C s 256 7.172084 9 C py
197 -6.776719 7 C px 167 -6.595407 6 C s
Vector 151 Occ=0.000000D+00 E= 9.727495D-01
MO Center= 9.5D-01, 7.3D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.921060 2 C s 168 -11.885749 6 C px
225 10.838428 8 C s 197 -9.907559 7 C px
227 9.576072 8 C py 167 -8.181430 6 C s
165 7.422878 6 C py 51 -6.687195 2 C s
80 -6.270531 3 C s 221 -5.941580 8 C s
Vector 152 Occ=0.000000D+00 E= 9.931612D-01
MO Center= 6.2D-01, -1.7D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.544456 6 C px 283 -7.442777 10 C s
51 6.583662 2 C s 196 -6.525147 7 C s
227 -5.621534 8 C py 197 5.129871 7 C px
82 4.725694 3 C py 225 4.740468 8 C s
163 4.482439 6 C s 256 -4.427251 9 C py
Vector 153 Occ=0.000000D+00 E= 1.010919D+00
MO Center= 5.9D-01, 6.1D-02, -2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.578102 8 C s 134 4.514098 5 C s
196 3.381688 7 C s 168 -2.875588 6 C px
279 -2.698924 10 C s 80 -2.573527 3 C s
81 -2.286027 3 C px 283 -2.120332 10 C s
139 -1.923893 5 C px 51 -1.856469 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018543D+00
MO Center= 4.5D-01, 1.4D-01, 7.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.837688 5 C py 163 -10.696507 6 C s
284 9.896906 10 C px 167 -8.705077 6 C s
280 -8.706449 10 C px 168 -8.367484 6 C px
227 7.993473 8 C py 255 7.699089 9 C px
47 -7.508935 2 C s 80 7.312873 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035564D+00
MO Center= 6.1D-01, 3.4D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.395332 2 C s 192 -9.206585 7 C s
279 7.051793 10 C s 51 -6.222319 2 C s
250 -5.694801 9 C s 221 5.045828 8 C s
167 4.954650 6 C s 76 -4.919097 3 C s
284 -4.361760 10 C px 225 4.172306 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077619D+00
MO Center= 5.1D-01, -5.1D-03, 2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.327896 5 C s 76 -8.678881 3 C s
51 -5.454084 2 C s 225 4.584840 8 C s
254 4.434961 9 C s 284 -4.376448 10 C px
196 -4.152851 7 C s 77 -3.952864 3 C px
163 -3.748794 6 C s 279 -3.201612 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086203D+00
MO Center= 3.6D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.929601 5 C s 136 -8.283569 5 C py
78 7.624809 3 C py 254 7.044072 9 C s
109 -5.910814 4 O s 139 -5.638894 5 C px
163 5.405178 6 C s 168 -4.932621 6 C px
80 -4.191880 3 C s 227 4.188012 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133379D+00
MO Center= 1.1D+00, 7.3D-03, 8.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.225072 9 C s 221 18.846802 8 C s
192 -18.407431 7 C s 134 -16.960272 5 C s
279 15.710801 10 C s 163 14.499014 6 C s
252 -9.603534 9 C py 222 -8.698670 8 C px
47 8.002638 2 C s 80 7.997450 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149530D+00
MO Center= 8.9D-01, 3.0D-01, 1.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.850728 10 C s 250 -12.189764 9 C s
221 7.122699 8 C s 136 6.670098 5 C py
135 -6.166084 5 C px 281 5.886813 10 C py
168 4.891713 6 C px 197 4.775216 7 C px
227 -4.790517 8 C py 77 -4.661301 3 C px
Vector 160 Occ=0.000000D+00 E= 1.154000D+00
MO Center= 1.1D-01, -2.2D-03, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.349675 5 C px 163 -6.146584 6 C s
77 5.732762 3 C px 76 5.395730 3 C s
168 -5.126949 6 C px 196 4.912805 7 C s
283 4.716840 10 C s 284 4.660646 10 C px
105 4.031852 4 O s 227 3.975963 8 C py
Vector 161 Occ=0.000000D+00 E= 1.168323D+00
MO Center= 5.0D-01, 1.3D-01, -1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.243831 10 C s 250 -12.515798 9 C s
221 11.511022 8 C s 254 10.811226 9 C s
80 -8.821579 3 C s 192 -8.673761 7 C s
139 -8.231368 5 C px 281 8.252193 10 C py
136 7.606929 5 C py 135 -6.168571 5 C px
Vector 162 Occ=0.000000D+00 E= 1.181856D+00
MO Center= 2.6D-01, 1.2D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.338858 3 C s 135 7.201384 5 C px
136 6.803417 5 C py 80 -6.633088 3 C s
134 -6.492743 5 C s 163 -6.524972 6 C s
279 5.751230 10 C s 221 5.361336 8 C s
196 4.945733 7 C s 225 4.843430 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194441D+00
MO Center= 7.1D-01, -3.6D-02, 5.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.380336 9 C s 134 8.243252 5 C s
76 -7.794492 3 C s 139 -7.431201 5 C px
135 -6.348720 5 C px 80 -5.743965 3 C s
51 -5.583840 2 C s 279 4.805272 10 C s
283 4.774728 10 C s 82 -3.954083 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199016D+00
MO Center= 6.3D-01, 4.6D-01, 2.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.489083 10 C s 136 7.803262 5 C py
192 -7.584686 7 C s 134 -7.477890 5 C s
254 7.365952 9 C s 138 -7.104344 5 C s
164 7.126651 6 C px 139 -6.416926 5 C px
80 -6.159343 3 C s 135 -5.950551 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224888D+00
MO Center= 8.0D-03, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.616489 9 C s 80 5.409544 3 C s
76 -4.397491 3 C s 225 -4.396735 8 C s
196 -4.259526 7 C s 136 -3.160288 5 C py
109 3.109691 4 O s 138 2.961945 5 C s
284 2.966034 10 C px 51 -2.763970 2 C s
Vector 166 Occ=0.000000D+00 E= 1.236028D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 5.211717 6 C s 279 -4.374488 10 C s
192 -2.430115 7 C s 80 -2.277957 3 C s
82 2.196908 3 C py 136 -2.202173 5 C py
81 2.039401 3 C px 51 1.908735 2 C s
281 -1.641650 10 C py 165 -1.611073 6 C py
Vector 167 Occ=0.000000D+00 E= 1.243059D+00
MO Center= 2.8D-01, 4.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.483458 5 C s 192 13.411294 7 C s
163 -13.328157 6 C s 279 -11.293465 10 C s
250 10.564500 9 C s 135 9.315926 5 C px
221 -8.578638 8 C s 281 -7.653445 10 C py
252 6.143812 9 C py 164 -5.979589 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252045D+00
MO Center= 1.5D-01, 2.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.023556 6 C s 167 9.744246 6 C s
134 -9.682714 5 C s 51 -8.093648 2 C s
139 -7.965298 5 C px 221 7.568460 8 C s
47 -7.451065 2 C s 168 7.385993 6 C px
80 -6.519903 3 C s 254 6.493188 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263265D+00
MO Center= -5.1D-01, 3.7D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.983671 5 C px 80 6.188275 3 C s
134 -4.950818 5 C s 279 4.960073 10 C s
284 4.916878 10 C px 250 -4.772062 9 C s
254 -4.589560 9 C s 167 -4.555931 6 C s
285 -4.171093 10 C py 255 3.900843 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277110D+00
MO Center= 6.6D-01, 3.5D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.266359 10 C s 76 -10.848505 3 C s
135 -10.652629 5 C px 51 -9.114855 2 C s
221 7.605342 8 C s 139 -6.925965 5 C px
254 6.479596 9 C s 77 -6.094147 3 C px
82 -5.754222 3 C py 281 5.315758 10 C py
Vector 171 Occ=0.000000D+00 E= 1.289158D+00
MO Center= -9.5D-02, 2.2D-01, 3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.146132 10 C s 134 -15.060643 5 C s
250 -12.047133 9 C s 221 9.782269 8 C s
163 9.220324 6 C s 192 -8.955822 7 C s
281 8.020810 10 C py 135 -7.949236 5 C px
196 6.807129 7 C s 47 -5.298060 2 C s
Vector 172 Occ=0.000000D+00 E= 1.297409D+00
MO Center= -1.0D+00, 3.8D-01, 4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.708402 2 C s 105 -5.708111 4 O s
134 -5.530010 5 C s 51 -4.990084 2 C s
78 4.529061 3 C py 80 3.638094 3 C s
254 -3.161147 9 C s 192 -3.040925 7 C s
76 -2.933568 3 C s 6 -2.784506 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315407D+00
MO Center= -2.7D-01, 4.2D-01, 2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.792292 2 C s 225 -10.586868 8 C s
81 7.728249 3 C px 47 7.294475 2 C s
284 6.493434 10 C px 254 -5.527483 9 C s
139 5.433694 5 C px 82 5.303197 3 C py
167 -5.235901 6 C s 83 -4.843855 3 C pz
Vector 174 Occ=0.000000D+00 E= 1.315522D+00
MO Center= 1.1D+00, 5.0D-01, -7.3D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.356502 3 C s 250 -11.605921 9 C s
279 10.944374 10 C s 167 -7.509212 6 C s
47 -7.442030 2 C s 168 -7.198625 6 C px
134 -6.969476 5 C s 196 6.509029 7 C s
227 6.436670 8 C py 197 -6.230531 7 C px
Vector 175 Occ=0.000000D+00 E= 1.335197D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.032131 10 C s 51 3.945808 2 C s
192 -3.896415 7 C s 80 -3.612164 3 C s
283 -3.075980 10 C s 196 -2.890984 7 C s
47 2.848627 2 C s 284 -2.829970 10 C px
140 2.798554 5 C py 168 2.782812 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347005D+00
MO Center= 8.7D-01, 1.2D+00, -3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.211530 7 C s 279 -10.402631 10 C s
76 8.820706 3 C s 164 -7.805884 6 C px
135 7.692178 5 C px 134 -6.953100 5 C s
225 -6.975585 8 C s 196 -6.684240 7 C s
80 6.393854 3 C s 163 -5.360367 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358828D+00
MO Center= 9.0D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.471760 5 C s 250 -8.289623 9 C s
227 6.884319 8 C py 167 -6.525165 6 C s
80 -6.117831 3 C s 197 -6.099100 7 C px
168 -5.897271 6 C px 254 5.648245 9 C s
223 -5.061878 8 C py 138 -4.715598 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365818D+00
MO Center= 5.7D-01, 3.7D-01, 1.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.489413 7 C s 279 -7.434750 10 C s
227 7.260492 8 C py 167 -7.032012 6 C s
251 -6.193401 9 C px 255 6.222660 9 C px
168 -5.607945 6 C px 223 -5.618913 8 C py
47 -5.257019 2 C s 105 4.818640 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384307D+00
MO Center= 2.6D-01, 5.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.804224 3 C s 51 -13.053299 2 C s
225 11.793731 8 C s 134 -11.298258 5 C s
135 9.749539 5 C px 168 -8.975173 6 C px
163 -8.830084 6 C s 77 8.071526 3 C px
221 6.348615 8 C s 192 -5.690542 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396205D+00
MO Center= -4.2D-01, 6.9D-02, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.894994 2 C s 82 5.028426 3 C py
250 -4.775536 9 C s 280 4.743644 10 C px
163 4.691802 6 C s 135 -4.209928 5 C px
78 4.092426 3 C py 136 -3.881225 5 C py
221 3.468085 8 C s 134 3.443760 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401993D+00
MO Center= -2.4D-01, 6.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.299621 3 C s 254 6.055066 9 C s
196 -5.707771 7 C s 47 5.540138 2 C s
81 -5.552118 3 C px 136 -5.566767 5 C py
51 -5.355248 2 C s 167 5.253790 6 C s
163 4.743892 6 C s 78 4.146076 3 C py
Vector 182 Occ=0.000000D+00 E= 1.420020D+00
MO Center= 4.0D-01, 9.7D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.967617 2 C s 192 -5.469294 7 C s
134 -5.299961 5 C s 77 3.120501 3 C px
135 2.895819 5 C px 225 2.819976 8 C s
138 2.533298 5 C s 283 -2.465179 10 C s
254 -2.451683 9 C s 6 -2.432537 1 Cl s
Vector 183 Occ=0.000000D+00 E= 1.439076D+00
MO Center= 1.1D+00, 8.1D-02, 2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.536170 9 C s 280 -7.422317 10 C px
251 -6.291229 9 C px 196 5.324113 7 C s
279 -4.832648 10 C s 225 -4.660804 8 C s
136 4.142664 5 C py 138 -3.595028 5 C s
168 -3.490575 6 C px 283 3.333822 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456430D+00
MO Center= 6.6D-01, 4.0D-01, -2.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.318291 5 C s 279 -10.460433 10 C s
163 -9.194973 6 C s 105 -9.020155 4 O s
76 8.426938 3 C s 168 -5.008381 6 C px
283 4.862453 10 C s 80 -4.680405 3 C s
280 -4.701920 10 C px 221 4.599469 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464833D+00
MO Center= -5.6D-02, -1.7D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.289751 3 C s 254 -8.001117 9 C s
250 7.460016 9 C s 284 7.274977 10 C px
192 6.310925 7 C s 280 -6.022027 10 C px
225 -5.448298 8 C s 255 5.428458 9 C px
139 5.124835 5 C px 167 -4.843300 6 C s
Vector 186 Occ=0.000000D+00 E= 1.469951D+00
MO Center= 1.0D+00, 1.6D-01, -2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.750327 10 C s 134 -10.587454 5 C s
254 -8.025565 9 C s 225 7.124634 8 C s
80 6.408996 3 C s 139 6.077487 5 C px
163 -6.077590 6 C s 283 -5.480255 10 C s
192 4.822561 7 C s 138 4.569518 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485790D+00
MO Center= 9.8D-01, 5.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.830066 10 C s 225 7.362085 8 C s
250 -6.644409 9 C s 134 -6.212750 5 C s
136 5.147470 5 C py 283 -5.113887 10 C s
76 -4.807206 3 C s 256 -4.680557 9 C py
51 4.575509 2 C s 196 -4.319467 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498444D+00
MO Center= 1.1D+00, 1.2D-01, -8.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.697003 7 C s 225 -7.402477 8 C s
76 6.854616 3 C s 250 -6.284606 9 C s
284 6.070532 10 C px 51 5.521607 2 C s
105 4.878711 4 O s 77 4.714379 3 C px
279 4.157387 10 C s 254 -4.080385 9 C s
Vector 189 Occ=0.000000D+00 E= 1.504515D+00
MO Center= 9.5D-01, -3.5D-01, -4.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.101275 10 C s 250 -8.752645 9 C s
134 -7.380445 5 C s 80 -7.282845 3 C s
192 7.119973 7 C s 76 6.185668 3 C s
275 -4.679123 10 C s 254 4.486286 9 C s
138 -4.160436 5 C s 47 3.966572 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509356D+00
MO Center= 1.4D+00, 7.5D-01, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.490423 9 C s 192 -7.744294 7 C s
221 -6.127613 8 C s 223 5.272283 8 C py
279 4.288570 10 C s 252 4.134596 9 C py
134 3.275849 5 C s 196 3.177693 7 C s
227 -2.933614 8 C py 283 -2.627524 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516252D+00
MO Center= 1.2D+00, 1.5D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.148934 5 C s 250 -10.752884 9 C s
80 -9.701731 3 C s 139 -8.325333 5 C px
254 8.089498 9 C s 280 7.932888 10 C px
279 6.392670 10 C s 251 6.166564 9 C px
285 4.632729 10 C py 76 -4.546701 3 C s
Vector 192 Occ=0.000000D+00 E= 1.525260D+00
MO Center= 1.3D+00, 5.3D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.692607 9 C s 221 -11.805693 8 C s
163 10.270825 6 C s 252 8.165077 9 C py
136 -7.680574 5 C py 223 7.452101 8 C py
76 7.109063 3 C s 227 -7.085597 8 C py
283 -6.875449 10 C s 255 -6.659123 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545097D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.573543 8 C s 250 6.997431 9 C s
139 6.648954 5 C px 134 -6.266747 5 C s
167 -5.837450 6 C s 51 5.051486 2 C s
221 -4.891382 8 C s 227 3.898815 8 C py
82 3.696356 3 C py 223 -3.709803 8 C py
Vector 194 Occ=0.000000D+00 E= 1.547190D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.348267 5 C s 192 -7.837561 7 C s
80 6.196789 3 C s 163 -6.080362 6 C s
255 5.922067 9 C px 225 -4.750182 8 C s
221 4.723225 8 C s 51 -4.294183 2 C s
283 4.151172 10 C s 222 -3.783153 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561986D+00
MO Center= 4.2D-01, 6.3D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.413580 5 C py 163 -6.899703 6 C s
165 6.352245 6 C py 164 6.252313 6 C px
135 6.174447 5 C px 196 6.195677 7 C s
134 5.928207 5 C s 51 5.856855 2 C s
167 -5.845502 6 C s 105 5.647957 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574824D+00
MO Center= 1.3D+00, 3.5D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.787954 10 C s 136 6.534935 5 C py
221 6.498921 8 C s 192 -6.122397 7 C s
250 -5.652996 9 C s 252 -4.343046 9 C py
164 3.768639 6 C px 223 -3.615654 8 C py
281 3.370644 10 C py 255 3.205876 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581268D+00
MO Center= 1.3D+00, 5.7D-02, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.669970 8 C s 80 -9.155306 3 C s
254 7.642774 9 C s 138 -6.809945 5 C s
169 -6.417982 6 C py 196 6.091143 7 C s
192 -5.321349 7 C s 197 -4.983170 7 C px
139 -4.936288 5 C px 227 4.552760 8 C py
Vector 198 Occ=0.000000D+00 E= 1.599577D+00
MO Center= -5.6D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.247708 2 C s 283 -7.105884 10 C s
225 6.455481 8 C s 254 -6.317882 9 C s
196 6.068740 7 C s 250 -5.354340 9 C s
136 -5.325948 5 C py 280 5.114988 10 C px
227 -4.828774 8 C py 221 -4.701802 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626911D+00
MO Center= 1.4D-01, 4.6D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.928028 5 C py 279 8.986527 10 C s
163 -8.408866 6 C s 192 7.785361 7 C s
168 -6.760525 6 C px 281 6.763359 10 C py
196 6.644220 7 C s 76 6.370862 3 C s
165 5.332708 6 C py 254 -4.656435 9 C s
Vector 200 Occ=0.000000D+00 E= 1.635597D+00
MO Center= 1.1D+00, 4.3D-01, -9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.561159 7 C s 134 13.114659 5 C s
279 -11.552404 10 C s 163 -10.250768 6 C s
221 -9.965461 8 C s 250 9.891561 9 C s
47 -6.715169 2 C s 281 -5.012247 10 C py
222 4.496931 8 C px 136 -4.472140 5 C py
Vector 201 Occ=0.000000D+00 E= 1.656109D+00
MO Center= 9.6D-02, 6.5D-02, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.095012 8 C s 47 8.820861 2 C s
163 -6.749966 6 C s 168 -6.495368 6 C px
51 -6.009623 2 C s 134 5.215426 5 C s
165 4.883494 6 C py 136 4.758409 5 C py
135 4.037048 5 C px 43 -4.008289 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675479D+00
MO Center= -1.8D-01, -2.2D-01, 7.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.715708 2 C s 80 -16.469347 3 C s
134 16.537977 5 C s 279 -15.298554 10 C s
254 11.716956 9 C s 76 -11.079251 3 C s
47 9.597938 2 C s 163 -8.485170 6 C s
138 -8.341789 5 C s 284 -7.064791 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688271D+00
MO Center= 1.4D+00, 3.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.519340 8 C s 196 -15.745827 7 C s
221 -11.769396 8 C s 138 8.239448 5 C s
192 7.893664 7 C s 283 -7.669292 10 C s
226 -7.210183 8 C px 134 -6.598941 5 C s
250 6.205237 9 C s 284 -5.736147 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695731D+00
MO Center= 1.9D+00, 5.2D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.909025 8 C s 221 -17.410123 8 C s
192 16.157996 7 C s 250 14.720467 9 C s
196 -14.496892 7 C s 279 -12.658726 10 C s
138 11.016862 5 C s 283 -9.917246 10 C s
51 -9.283086 2 C s 163 -9.192205 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704162D+00
MO Center= 1.1D+00, 8.4D-01, 1.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.392903 9 C s 163 18.966520 6 C s
51 18.487870 2 C s 139 14.239852 5 C px
192 -12.558576 7 C s 196 11.388435 7 C s
225 10.673596 8 C s 140 -10.003552 5 C py
283 -9.714797 10 C s 167 -9.432172 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708675D+00
MO Center= 8.4D-01, -5.9D-01, 2.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.656071 7 C s 279 -16.877328 10 C s
51 -13.995276 2 C s 250 13.035237 9 C s
134 9.562838 5 C s 254 -8.547889 9 C s
163 -8.104016 6 C s 140 -7.890619 5 C py
168 -7.191161 6 C px 221 -5.946942 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746631D+00
MO Center= 1.2D-02, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.927731 7 C s 76 7.821659 3 C s
134 -7.845180 5 C s 138 -6.828993 5 C s
47 -6.599382 2 C s 163 6.274782 6 C s
72 -4.304624 3 C s 225 -4.180152 8 C s
139 -4.102177 5 C px 80 -4.063790 3 C s
Vector 208 Occ=0.000000D+00 E= 1.780207D+00
MO Center= 6.6D-01, 5.1D-01, 8.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.683361 2 C s 80 4.657921 3 C s
135 4.013313 5 C px 138 3.747640 5 C s
225 3.724688 8 C s 76 3.277365 3 C s
254 -2.836693 9 C s 285 -2.615320 10 C py
78 2.523206 3 C py 139 2.511990 5 C px
Vector 209 Occ=0.000000D+00 E= 1.815152D+00
MO Center= -7.3D-01, 3.2D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.943365 2 C s 51 -9.881419 2 C s
168 -7.260842 6 C px 135 5.848623 5 C px
77 5.746184 3 C px 80 5.076715 3 C s
134 -4.816306 5 C s 140 -4.681891 5 C py
225 4.624742 8 C s 255 4.509020 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852178D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 11.036315 6 C px 227 -8.397301 8 C py
167 7.764320 6 C s 197 7.310600 7 C px
134 -6.275864 5 C s 255 -5.826492 9 C px
51 5.340019 2 C s 165 -5.239795 6 C py
140 5.144311 5 C py 136 -5.060911 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870690D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.688736 5 C s 250 7.456951 9 C s
279 -7.250920 10 C s 163 -6.381287 6 C s
281 -5.047606 10 C py 76 -4.537976 3 C s
6 3.758468 1 Cl s 330 3.415588 14 H s
221 -3.058963 8 C s 168 2.753330 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894822D+00
MO Center= 2.0D-01, -2.8D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.402935 1 Cl s 227 5.902990 8 C py
197 -4.589971 7 C px 283 4.564912 10 C s
255 4.450701 9 C px 47 -3.867618 2 C s
168 -3.684594 6 C px 284 3.694972 10 C px
167 -3.290089 6 C s 169 -3.251116 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919976D+00
MO Center= -7.3D-01, -1.3D-01, -7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.121127 1 Cl s 225 -4.358362 8 C s
47 -3.708819 2 C s 22 -3.402331 1 Cl s
37 -3.256188 1 Cl dzz 139 -3.151044 5 C px
32 -3.116407 1 Cl dxx 35 -3.107247 1 Cl dyy
135 -2.816664 5 C px 167 2.488750 6 C s
Vector 214 Occ=0.000000D+00 E= 1.947400D+00
MO Center= 4.6D-01, 6.9D-01, 2.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.449213 6 C s 227 -4.155519 8 C py
197 3.983272 7 C px 284 -3.367859 10 C px
255 -3.282436 9 C px 283 -3.247493 10 C s
340 3.202822 15 H s 51 -3.179269 2 C s
169 3.164110 6 C py 138 2.975008 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970100D+00
MO Center= -5.9D-01, 3.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.235659 1 Cl s 279 7.197484 10 C s
250 -4.493103 9 C s 136 4.402031 5 C py
281 3.002342 10 C py 135 -2.824507 5 C px
47 -2.729955 2 C s 35 -2.235345 1 Cl dyy
254 2.244148 9 C s 22 -2.219580 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054025D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.984576 2 C s 6 -6.149047 1 Cl s
43 -4.601805 2 C s 90 3.857916 3 C dxx
105 -3.608992 4 O s 72 2.878984 3 C s
64 -2.803903 2 C dyy 148 -2.732346 5 C dxx
66 -2.656137 2 C dzz 22 2.642078 1 Cl s
Vector 217 Occ=0.000000D+00 E= 2.126984D+00
MO Center= 2.2D+00, -2.2D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.214370 8 C s 135 4.238628 5 C px
223 -4.257186 8 C py 251 -3.948861 9 C px
280 -3.279349 10 C px 279 -3.203724 10 C s
294 3.196243 10 C dxy 136 3.177954 5 C py
252 -3.033698 9 C py 165 2.913105 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151317D+00
MO Center= 2.0D+00, 1.9D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.829877 9 C s 279 -4.834865 10 C s
265 4.298005 9 C dxy 294 3.677785 10 C dxy
236 3.604921 8 C dxy 51 3.579618 2 C s
223 3.089762 8 C py 254 2.416207 9 C s
136 -2.402085 5 C py 196 -2.284690 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188577D+00
MO Center= 5.6D-01, 1.2D+00, -2.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.869237 7 C s 134 -3.221529 5 C s
207 -2.969488 7 C dxy 135 2.825004 5 C px
51 2.787201 2 C s 225 -2.575150 8 C s
151 -2.558246 5 C dyy 164 -2.464175 6 C px
238 -2.043993 8 C dyy 254 -2.008393 9 C s
Vector 220 Occ=0.000000D+00 E= 2.200531D+00
MO Center= 8.7D-01, 9.3D-01, -5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.294652 8 C dyy 265 -4.631004 9 C dxy
207 4.058707 7 C dxy 279 4.028400 10 C s
178 3.948952 6 C dxy 294 -3.717097 10 C dxy
136 3.414675 5 C py 206 -3.306250 7 C dxx
130 -3.179876 5 C s 47 -3.076429 2 C s
Vector 221 Occ=0.000000D+00 E= 2.239771D+00
MO Center= 3.1D-01, 7.2D-01, 7.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.687927 3 C s 275 -5.409531 10 C s
134 -5.055201 5 C s 151 4.748873 5 C dyy
177 -4.531425 6 C dxx 130 4.134919 5 C s
149 -4.134903 5 C dxy 296 -3.612997 10 C dyy
196 -3.514208 7 C s 188 3.424085 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295672D+00
MO Center= -1.4D-01, 4.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.700036 16 H s 149 4.283909 5 C dxy
246 4.018013 9 C s 91 3.996979 3 C dxy
296 -3.936157 10 C dyy 293 -3.904289 10 C dxx
76 3.555367 3 C s 148 3.560444 5 C dxx
275 -3.533169 10 C s 267 3.420074 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396373D+00
MO Center= 3.3D-01, 3.8D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.338130 10 C dxy 350 -6.330761 16 H s
178 -5.037990 6 C dxy 148 -4.936940 5 C dxx
254 -4.729529 9 C s 296 4.634126 10 C dyy
284 4.511852 10 C px 320 -4.153582 13 H s
225 -4.038025 8 C s 151 4.015349 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423613D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.627686 9 C s 51 -2.182782 2 C s
196 2.175745 7 C s 320 1.818146 13 H s
330 -1.805858 14 H s 235 1.792826 8 C dxx
17 1.651430 1 Cl py 148 1.654704 5 C dxx
77 -1.642431 3 C px 178 1.577160 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455554D+00
MO Center= -2.0D+00, -1.5D+00, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.355879 7 C s 225 -2.320378 8 C s
140 -2.172801 5 C py 47 2.153732 2 C s
284 2.106054 10 C px 255 2.082724 9 C px
178 -1.874441 6 C dxy 283 1.824466 10 C s
51 -1.787196 2 C s 320 -1.730857 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471748D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.658594 15 H s 265 10.036649 9 C dxy
350 -8.520829 16 H s 294 8.193381 10 C dxy
267 -7.921015 9 C dyy 250 6.774636 9 C s
296 6.703151 10 C dyy 330 -6.517406 14 H s
235 6.296995 8 C dxx 246 -6.185246 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517200D+00
MO Center= -2.2D+00, -1.5D+00, -5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.512730 3 C s 51 5.425875 2 C s
134 3.957650 5 C s 225 -2.915218 8 C s
81 2.464363 3 C px 47 2.212214 2 C s
168 2.139966 6 C px 82 2.085631 3 C py
196 -1.771008 7 C s 139 1.634099 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552365D+00
MO Center= -2.3D+00, -1.6D+00, -9.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.704532 3 C s 284 6.522181 10 C px
283 4.488522 10 C s 225 -4.420860 8 C s
254 -4.387379 9 C s 168 -4.337779 6 C px
255 4.068780 9 C px 279 4.065178 10 C s
196 3.838327 7 C s 47 -3.688834 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564562D+00
MO Center= -2.1D+00, -1.6D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.937540 2 C s 50 -1.716632 2 C pz
151 1.481154 5 C dyy 265 1.435112 9 C dxy
294 1.321001 10 C dxy 16 -1.244331 1 Cl px
105 1.223627 4 O s 78 1.215692 3 C py
225 1.215222 8 C s 17 -1.160649 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636640D+00
MO Center= -1.6D+00, -5.3D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.459901 2 C s 149 -3.672166 5 C dxy
196 -3.192017 7 C s 250 -3.182688 9 C s
91 -3.082417 3 C dxy 82 2.980943 3 C py
81 2.938106 3 C px 134 2.519594 5 C s
296 -2.478088 10 C dyy 168 2.405465 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647727D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.676782 3 C s 284 3.926459 10 C px
105 3.863890 4 O s 51 -3.801037 2 C s
254 -3.806056 9 C s 255 3.498146 9 C px
285 -3.103411 10 C py 227 2.647969 8 C py
283 2.633759 10 C s 78 -2.598377 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675353D+00
MO Center= -1.4D+00, -3.3D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.143246 10 C s 196 4.220123 7 C s
149 -4.030837 5 C dxy 51 3.671715 2 C s
91 -3.597997 3 C dxy 138 -3.460053 5 C s
296 -3.378653 10 C dyy 250 -3.315026 9 C s
350 3.305540 16 H s 275 -3.264899 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732599D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.602881 4 O s 78 -5.644875 3 C py
107 -4.478746 4 O py 47 -4.397494 2 C s
134 -4.375245 5 C s 51 -4.042762 2 C s
91 3.671513 3 C dxy 109 3.616768 4 O s
77 3.351918 3 C px 72 -3.142131 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801788D+00
MO Center= -1.0D+00, -8.2D-01, 7.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.963927 1 Cl s 105 -3.212131 4 O s
225 2.733411 8 C s 51 -2.697177 2 C s
134 2.570734 5 C s 196 -2.051106 7 C s
279 -1.603314 10 C s 78 1.574310 3 C py
22 1.472624 1 Cl s 138 1.412692 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819252D+00
MO Center= 8.3D-01, -9.1D-02, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.209175 1 Cl s 51 -3.111443 2 C s
80 2.617240 3 C s 138 2.217298 5 C s
139 2.070688 5 C px 250 2.069069 9 C s
47 -1.911027 2 C s 254 -1.902570 9 C s
196 -1.808601 7 C s 279 -1.678742 10 C s
Vector 236 Occ=0.000000D+00 E= 2.915887D+00
MO Center= -1.9D-01, -4.6D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.008450 3 C s 47 3.034022 2 C s
300 -2.856288 11 H s 196 -2.694101 7 C s
285 -2.567499 10 C py 76 -2.241921 3 C s
256 2.138700 9 C py 284 2.018682 10 C px
138 1.893573 5 C s 255 1.871767 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964917D+00
MO Center= 2.2D+00, 2.5D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.155444 8 C pz 279 1.002473 10 C s
196 -0.879340 7 C s 216 -0.882095 8 C pz
352 -0.865979 16 H s 302 0.844348 11 H s
76 -0.828545 3 C s 135 -0.767225 5 C px
278 -0.759841 10 C pz 168 0.708732 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972391D+00
MO Center= 1.9D+00, 5.4D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.381415 2 C s 139 2.613790 5 C px
254 -2.420014 9 C s 82 2.069766 3 C py
81 1.716703 3 C px 279 -1.649136 10 C s
283 -1.648619 10 C s 83 -1.358993 3 C pz
135 1.362095 5 C px 227 -1.330323 8 C py
Vector 239 Occ=0.000000D+00 E= 2.987008D+00
MO Center= -1.8D-01, -3.9D-01, 5.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.313970 9 C s 51 3.968195 2 C s
310 3.922571 12 H s 80 -3.473890 3 C s
340 3.363807 15 H s 134 2.700498 5 C s
77 -2.523555 3 C px 284 -2.243038 10 C px
135 -2.093111 5 C px 48 2.082382 2 C px
Vector 240 Occ=0.000000D+00 E= 3.011525D+00
MO Center= 1.7D+00, 6.7D-02, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872994 2 C s 254 -3.637058 9 C s
340 -3.095912 15 H s 330 -2.596835 14 H s
310 2.541367 12 H s 196 2.340734 7 C s
139 2.275204 5 C px 250 -2.002490 9 C s
252 -1.957559 9 C py 167 -1.691416 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034832D+00
MO Center= 7.0D-01, 2.5D-01, 9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.061003 2 C s 310 -2.478051 12 H s
81 1.977998 3 C px 139 1.651053 5 C px
163 1.551773 6 C s 135 -1.385603 5 C px
43 1.374678 2 C s 168 1.370827 6 C px
254 -1.241481 9 C s 83 -1.207782 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060339D+00
MO Center= 9.0D-02, -1.9D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.208375 2 C s 300 -3.900349 11 H s
76 -3.313629 3 C s 78 2.584726 3 C py
163 2.367529 6 C s 135 -2.121911 5 C px
48 1.842941 2 C px 350 1.715784 16 H s
136 -1.479965 5 C py 77 -1.464934 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091846D+00
MO Center= -8.9D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.588978 2 C s 279 2.506641 10 C s
47 -2.299350 2 C s 196 -2.067467 7 C s
134 -1.940787 5 C s 76 1.775823 3 C s
250 -1.755725 9 C s 78 -1.619066 3 C py
310 1.520240 12 H s 254 1.162755 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134143D+00
MO Center= 6.8D-01, 9.5D-01, 1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.806377 13 H s 350 -4.226855 16 H s
163 3.804919 6 C s 281 -3.377312 10 C py
159 -3.201924 6 C s 279 -3.160133 10 C s
196 3.095731 7 C s 250 3.041235 9 C s
165 -2.697621 6 C py 192 -2.520239 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149469D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.623958 5 C s 330 3.640235 14 H s
225 3.367604 8 C s 51 3.193259 2 C s
283 -3.193784 10 C s 76 -2.999750 3 C s
222 -3.014592 8 C px 163 -2.651367 6 C s
47 2.543295 2 C s 221 2.356771 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196000D+00
MO Center= 1.2D+00, 1.6D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.077904 2 C s 167 -3.870092 6 C s
135 3.733535 5 C px 47 3.548134 2 C s
221 3.480357 8 C s 139 3.437776 5 C px
254 -3.430399 9 C s 279 -3.184309 10 C s
196 3.114040 7 C s 105 -3.067514 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228369D+00
MO Center= 4.6D-01, 3.1D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.553400 3 C s 225 2.502878 8 C s
284 -2.423407 10 C px 167 1.854088 6 C s
81 -1.818953 3 C px 283 -1.813057 10 C s
149 1.647637 5 C dxy 227 -1.606314 8 C py
255 -1.524872 9 C px 80 -1.484387 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248035D+00
MO Center= 1.2D+00, 2.5D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.974620 2 C s 47 1.812419 2 C s
300 -1.629818 11 H s 284 -1.500092 10 C px
221 1.443369 8 C s 196 -1.404109 7 C s
168 1.243800 6 C px 80 -1.188865 3 C s
197 1.067067 7 C px 255 -1.016590 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270729D+00
MO Center= 6.9D-01, 6.3D-01, 4.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.500226 6 C s 168 3.185577 6 C px
196 -3.089394 7 C s 254 2.907633 9 C s
105 -2.620224 4 O s 284 -2.585802 10 C px
140 2.319142 5 C py 350 -2.091262 16 H s
296 1.899643 10 C dyy 255 -1.864495 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279966D+00
MO Center= 1.6D+00, 6.4D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.270146 6 C px 196 -2.158595 7 C s
51 1.722723 2 C s 254 1.599697 9 C s
140 1.312598 5 C py 167 1.266165 6 C s
284 -1.179122 10 C px 197 1.136846 7 C px
300 -1.055136 11 H s 255 -1.026152 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303596D+00
MO Center= 3.6D-02, 7.0D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.360083 4 O s 167 -2.726530 6 C s
80 2.699227 3 C s 254 -2.435495 9 C s
279 2.440143 10 C s 168 -2.374319 6 C px
140 -2.354009 5 C py 221 2.173701 8 C s
109 -2.037884 4 O s 227 2.020265 8 C py
Vector 252 Occ=0.000000D+00 E= 3.336295D+00
MO Center= -3.5D-01, -9.5D-02, 5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.831414 2 C s 310 2.582313 12 H s
51 2.547863 2 C s 225 2.357821 8 C s
48 2.270296 2 C px 139 2.019436 5 C px
167 -1.934323 6 C s 300 -1.693741 11 H s
105 -1.608605 4 O s 82 1.590708 3 C py
Vector 253 Occ=0.000000D+00 E= 3.339997D+00
MO Center= 1.6D-01, 3.4D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.018127 4 O s 80 5.693476 3 C s
134 -3.255510 5 C s 284 2.990478 10 C px
254 -2.851772 9 C s 250 2.695874 9 C s
225 -2.513976 8 C s 47 -2.372988 2 C s
255 2.223600 9 C px 78 -2.184986 3 C py
Vector 254 Occ=0.000000D+00 E= 3.364968D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.306047 4 O s 51 4.530844 2 C s
134 3.912656 5 C s 279 -3.713136 10 C s
80 3.365937 3 C s 221 -3.024642 8 C s
163 -2.473087 6 C s 252 2.436941 9 C py
250 2.409767 9 C s 281 -2.320348 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383735D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.836160 5 C s 221 -6.551141 8 C s
279 -6.319852 10 C s 250 6.040962 9 C s
225 4.830595 8 C s 163 -4.665008 6 C s
281 -4.164776 10 C py 252 3.628274 9 C py
283 -3.303589 10 C s 135 3.139902 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419476D+00
MO Center= 1.0D+00, 7.1D-01, -5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.451493 9 C s 105 -3.313736 4 O s
320 2.312029 13 H s 164 2.211977 6 C px
47 2.194105 2 C s 78 2.146122 3 C py
280 -2.022672 10 C px 300 -1.910217 11 H s
279 -1.899108 10 C s 169 -1.766308 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437845D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.509504 5 C s 300 -3.132041 11 H s
47 -2.994364 2 C s 43 2.493348 2 C s
225 2.172631 8 C s 51 -2.091373 2 C s
62 -1.921247 2 C dxy 105 -1.900715 4 O s
310 -1.740404 12 H s 281 -1.686053 10 C py
Vector 258 Occ=0.000000D+00 E= 3.462814D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.070482 9 C s 76 -2.270947 3 C s
134 1.808672 5 C s 80 -1.793146 3 C s
283 -1.515368 10 C s 285 1.439947 10 C py
139 -1.371947 5 C px 246 -1.270973 9 C s
256 -1.271288 9 C py 284 -1.202151 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467557D+00
MO Center= 1.8D+00, 1.4D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.507039 9 C s 196 2.173189 7 C s
139 -1.882286 5 C px 80 -1.829266 3 C s
135 -1.758432 5 C px 246 -1.741346 9 C s
138 -1.688637 5 C s 136 1.529741 5 C py
76 -1.390993 3 C s 330 -1.388190 14 H s
Vector 260 Occ=0.000000D+00 E= 3.483969D+00
MO Center= 1.1D+00, 2.0D-01, -4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.889807 5 C px 255 1.852810 9 C px
167 -1.630206 6 C s 139 1.554019 5 C px
226 -1.528493 8 C px 196 -1.432591 7 C s
264 1.385363 9 C dxx 80 1.347662 3 C s
227 1.314529 8 C py 281 -1.320956 10 C py
Vector 261 Occ=0.000000D+00 E= 3.489793D+00
MO Center= 1.1D+00, 4.6D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.632011 8 C s 51 2.305728 2 C s
134 -2.278346 5 C s 105 -1.750445 4 O s
225 -1.635347 8 C s 340 -1.457577 15 H s
47 1.351849 2 C s 78 1.220471 3 C py
279 1.115382 10 C s 22 -1.050710 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499469D+00
MO Center= -6.8D-01, -5.1D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.106489 5 C s 250 3.441644 9 C s
51 -3.361844 2 C s 76 2.555221 3 C s
105 -2.450829 4 O s 225 2.458529 8 C s
135 2.431722 5 C px 163 -2.421014 6 C s
279 -2.277501 10 C s 281 -2.156560 10 C py
Vector 263 Occ=0.000000D+00 E= 3.509954D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.055847 9 C s 51 2.353295 2 C s
47 2.099339 2 C s 76 -2.048552 3 C s
251 -1.639056 9 C px 330 -1.561864 14 H s
80 -1.514663 3 C s 164 1.459914 6 C px
246 -1.441904 9 C s 222 1.368077 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541678D+00
MO Center= 6.0D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.273553 9 C s 163 -2.471722 6 C s
76 2.387464 3 C s 80 -2.349333 3 C s
225 2.088221 8 C s 284 -1.974395 10 C px
105 -1.892902 4 O s 279 -1.858304 10 C s
280 -1.566359 10 C px 136 1.261722 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558639D+00
MO Center= 1.3D+00, 4.2D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.612628 6 C s 250 -3.957722 9 C s
279 3.572928 10 C s 138 -2.875200 5 C s
281 2.618592 10 C py 225 -2.343810 8 C s
135 -2.260854 5 C px 192 -1.992046 7 C s
196 1.934959 7 C s 254 1.933815 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561145D+00
MO Center= 5.4D-01, 2.7D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.246589 5 C s 76 -2.144553 3 C s
78 2.152216 3 C py 80 2.107965 3 C s
279 -2.003594 10 C s 136 -1.886061 5 C py
281 -1.869919 10 C py 254 -1.538388 9 C s
285 -1.473537 10 C py 47 1.443161 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586645D+00
MO Center= 1.1D-01, 3.5D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.979722 5 C s 51 2.580740 2 C s
78 2.111103 3 C py 136 -1.729788 5 C py
275 -1.684416 10 C s 192 -1.569998 7 C s
350 1.342361 16 H s 296 -1.321919 10 C dyy
76 -1.300724 3 C s 62 1.272352 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599055D+00
MO Center= 1.0D+00, 1.2D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.875470 8 C s 134 3.664811 5 C s
279 3.670371 10 C s 221 -3.509406 8 C s
192 -2.713955 7 C s 256 2.657278 9 C py
252 2.240566 9 C py 149 -2.086650 5 C dxy
285 -2.024998 10 C py 164 1.905992 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619931D+00
MO Center= 9.1D-01, 2.2D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.378761 10 C s 134 -5.812260 5 C s
250 -4.927965 9 C s 275 -3.258555 10 C s
281 3.246001 10 C py 221 3.024165 8 C s
136 2.605038 5 C py 252 -2.497443 9 C py
340 -2.237875 15 H s 246 2.111930 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647559D+00
MO Center= 1.1D+00, 4.6D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.050679 3 C s 221 6.010793 8 C s
192 -4.827537 7 C s 168 -4.065343 6 C px
254 -3.932135 9 C s 340 -3.516316 15 H s
135 3.443376 5 C px 252 -3.406366 9 C py
136 3.350492 5 C py 139 3.039426 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659129D+00
MO Center= 1.8D-01, 6.1D-01, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.521282 2 C s 250 -1.413372 9 C s
79 -1.334663 3 C pz 94 1.311825 3 C dyz
167 -1.277397 6 C s 49 1.246276 2 C py
310 -1.168551 12 H s 81 1.158693 3 C px
284 1.137385 10 C px 64 1.128200 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663921D+00
MO Center= 4.5D-01, -2.0D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.613646 10 C s 134 -4.276622 5 C s
250 -3.878842 9 C s 221 3.491874 8 C s
105 3.411054 4 O s 136 3.052355 5 C py
192 -2.949835 7 C s 254 -2.938585 9 C s
78 -2.622766 3 C py 139 2.445261 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671314D+00
MO Center= -3.0D-01, -2.6D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.706771 9 C s 47 -5.877690 2 C s
279 -5.351220 10 C s 221 -4.216715 8 C s
51 4.144367 2 C s 192 4.143566 7 C s
80 -3.609245 3 C s 134 3.616413 5 C s
254 3.122306 9 C s 196 -2.866048 7 C s
Vector 274 Occ=0.000000D+00 E= 3.677974D+00
MO Center= 1.7D+00, 5.6D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.310351 9 C s 134 -5.186668 5 C s
80 4.960553 3 C s 139 4.136716 5 C px
138 3.291473 5 C s 225 3.234534 8 C s
163 2.704933 6 C s 283 -2.562765 10 C s
192 -2.493791 7 C s 164 -2.078890 6 C px
Vector 275 Occ=0.000000D+00 E= 3.694716D+00
MO Center= 5.1D-01, 3.0D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.235468 3 C s 250 5.073254 9 C s
279 -4.160601 10 C s 135 4.060493 5 C px
221 -3.370569 8 C s 163 -3.036697 6 C s
51 -2.745216 2 C s 280 -2.749206 10 C px
251 -2.110357 9 C px 77 1.815768 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731106D+00
MO Center= 1.5D+00, 6.7D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.983734 10 C s 47 -3.626507 2 C s
80 -3.016337 3 C s 136 2.889016 5 C py
78 -2.517292 3 C py 138 -2.452263 5 C s
134 -2.391713 5 C s 192 -2.271856 7 C s
135 -1.832227 5 C px 281 1.798318 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735358D+00
MO Center= 1.1D+00, 6.4D-02, -2.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.669424 10 C s 136 5.162157 5 C py
134 -3.804519 5 C s 78 -3.388033 3 C py
105 2.926811 4 O s 47 -2.684709 2 C s
149 -2.335898 5 C dxy 163 -2.288982 6 C s
294 -1.694877 10 C dxy 91 -1.605215 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750981D+00
MO Center= 1.1D+00, 2.1D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.840280 10 C s 136 1.704407 5 C py
254 1.673758 9 C s 80 -1.589970 3 C s
310 -1.480971 12 H s 139 -1.406714 5 C px
134 1.339848 5 C s 44 -1.186806 2 C px
192 -1.129578 7 C s 47 -1.109058 2 C s
Vector 279 Occ=0.000000D+00 E= 3.769297D+00
MO Center= 3.7D-01, 1.2D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.996440 10 C s 250 -4.542643 9 C s
51 4.078206 2 C s 192 -3.982277 7 C s
136 3.503910 5 C py 138 -3.403404 5 C s
135 -3.132903 5 C px 196 2.993378 7 C s
80 -2.798317 3 C s 281 2.725335 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774050D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.973666 6 C s 192 -3.349287 7 C s
136 -2.042341 5 C py 221 2.043980 8 C s
134 -1.796094 5 C s 250 -1.484025 9 C s
51 1.324460 2 C s 94 -1.268576 3 C dyz
76 1.175754 3 C s 152 1.101719 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806328D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.444501 7 C s 254 -3.670826 9 C s
196 2.980205 7 C s 221 -2.381358 8 C s
77 -2.336587 3 C px 163 -2.221584 6 C s
340 -2.067792 15 H s 267 2.055976 9 C dyy
135 -1.905708 5 C px 227 -1.905831 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818299D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.360272 7 C s 221 -4.133976 8 C s
279 -3.383503 10 C s 227 -2.977924 8 C py
250 2.966057 9 C s 255 -2.574815 9 C px
136 -2.492784 5 C py 196 2.500346 7 C s
76 -2.455602 3 C s 222 2.365041 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825781D+00
MO Center= 1.3D+00, 6.5D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.433551 6 C s 192 -7.170307 7 C s
250 -5.827224 9 C s 134 -5.612573 5 C s
221 4.769893 8 C s 136 -4.202987 5 C py
279 3.573459 10 C s 135 -3.385468 5 C px
165 -3.400618 6 C py 280 2.766044 10 C px
Vector 284 Occ=0.000000D+00 E= 3.848218D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.951384 5 C s 192 6.670584 7 C s
221 -5.420043 8 C s 163 -5.157936 6 C s
227 3.667126 8 C py 279 -3.601657 10 C s
194 -3.080564 7 C py 223 -2.993705 8 C py
281 -2.991121 10 C py 168 -2.690387 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868822D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.196311 7 C s 163 -9.293404 6 C s
279 -9.269934 10 C s 221 -8.358566 8 C s
134 7.977900 5 C s 250 7.118050 9 C s
135 6.012068 5 C px 281 -4.289458 10 C py
194 -3.597829 7 C py 222 3.262399 8 C px
Vector 286 Occ=0.000000D+00 E= 3.874734D+00
MO Center= 3.0D-01, 4.7D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.810912 7 C s 279 -8.401564 10 C s
51 7.352002 2 C s 250 6.830135 9 C s
221 -5.561788 8 C s 225 -5.542184 8 C s
163 -5.212404 6 C s 134 4.457920 5 C s
135 4.032572 5 C px 164 -3.411470 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915674D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.423570 3 C s 221 -4.431704 8 C s
135 4.082703 5 C px 254 -3.801557 9 C s
192 3.643478 7 C s 250 3.452315 9 C s
163 -2.983477 6 C s 275 2.911030 10 C s
279 -2.903299 10 C s 77 2.802502 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928190D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.670948 8 C s 163 -3.535138 6 C s
135 3.447878 5 C px 192 3.024485 7 C s
196 3.021909 7 C s 51 2.977363 2 C s
254 -2.832096 9 C s 76 2.785146 3 C s
279 -2.767316 10 C s 250 2.628084 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950908D+00
MO Center= 9.6D-01, 5.4D-01, -2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.180055 7 C s 163 -4.118618 6 C s
254 -3.086529 9 C s 192 3.058583 7 C s
76 2.738510 3 C s 47 -2.391741 2 C s
225 -2.126921 8 C s 236 -2.132576 8 C dxy
105 2.035805 4 O s 340 2.038136 15 H s
Vector 290 Occ=0.000000D+00 E= 4.001053D+00
MO Center= 6.4D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.652435 10 C dyy 350 -4.207642 16 H s
135 -3.729673 5 C px 149 3.226757 5 C dxy
51 -3.088053 2 C s 225 -3.093894 8 C s
340 2.848378 15 H s 265 2.730238 9 C dxy
91 2.695400 3 C dxy 267 -2.475844 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019816D+00
MO Center= 9.3D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.010328 8 C s 168 -3.936738 6 C px
265 3.955763 9 C dxy 196 3.930326 7 C s
279 -3.766598 10 C s 294 3.683703 10 C dxy
135 3.589415 5 C px 350 -3.486998 16 H s
340 3.270355 15 H s 134 2.938817 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056195D+00
MO Center= -5.2D-01, -9.1D-01, 9.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.405767 3 C px 105 2.229948 4 O s
254 -2.190290 9 C s 167 -2.027287 6 C s
135 1.999702 5 C px 139 1.970807 5 C px
80 1.927678 3 C s 255 1.544702 9 C px
284 1.527536 10 C px 81 1.437425 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102652D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.857386 3 C s 192 2.925059 7 C s
294 -2.813179 10 C dxy 265 -2.167505 9 C dxy
51 -1.856730 2 C s 138 1.831654 5 C s
284 1.840801 10 C px 254 -1.824483 9 C s
151 -1.806487 5 C dyy 163 -1.784442 6 C s
Vector 294 Occ=0.000000D+00 E= 4.117050D+00
MO Center= 1.1D+00, 2.3D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.347557 9 C dxy 196 3.150316 7 C s
168 -2.550516 6 C px 294 2.531908 10 C dxy
254 -2.517597 9 C s 167 -2.294845 6 C s
284 2.146774 10 C px 178 -2.056579 6 C dxy
340 1.891246 15 H s 140 -1.865120 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124704D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.472472 8 C py 168 -3.960318 6 C px
283 3.954684 10 C s 136 3.692665 5 C py
294 -3.532693 10 C dxy 149 3.329291 5 C dxy
197 -3.317900 7 C px 255 3.302558 9 C px
51 -3.112772 2 C s 284 3.099126 10 C px
Vector 296 Occ=0.000000D+00 E= 4.149929D+00
MO Center= 6.8D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.425615 9 C s 80 3.349366 3 C s
134 -2.990569 5 C s 76 2.835328 3 C s
51 -2.762340 2 C s 138 1.607414 5 C s
77 1.552606 3 C px 265 1.467750 9 C dxy
140 -1.438871 5 C py 284 1.359914 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158834D+00
MO Center= 2.0D+00, -4.1D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.790593 3 C s 76 1.763864 3 C s
254 -1.540242 9 C s 250 1.277929 9 C s
192 1.261347 7 C s 134 -1.203053 5 C s
51 -1.196151 2 C s 284 1.055935 10 C px
225 -1.001891 8 C s 163 -0.799798 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170710D+00
MO Center= 1.0D+00, 1.8D+00, 3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.858553 3 C s 254 -1.791718 9 C s
192 1.339777 7 C s 168 -1.299773 6 C px
221 -1.301000 8 C s 76 1.275847 3 C s
51 -1.268518 2 C s 139 1.214633 5 C px
135 1.056420 5 C px 225 1.049961 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190777D+00
MO Center= -5.3D-01, -1.2D-01, 7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.729914 5 C s 279 -5.781637 10 C s
51 4.526755 2 C s 76 -3.903094 3 C s
163 -2.624218 6 C s 281 -2.326804 10 C py
275 2.263927 10 C s 192 2.150509 7 C s
130 -2.065990 5 C s 221 -1.751612 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222749D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.466478 5 C s 279 -3.420628 10 C s
76 -2.608903 3 C s 192 2.349732 7 C s
275 1.906521 10 C s 130 -1.765786 5 C s
221 -1.732537 8 C s 91 1.605914 3 C dxy
250 1.603104 9 C s 136 -1.464439 5 C py
Vector 301 Occ=0.000000D+00 E= 4.234967D+00
MO Center= 1.4D+00, 5.1D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.938981 2 C s 196 -3.751533 7 C s
221 -3.649596 8 C s 330 -3.585021 14 H s
235 3.474855 8 C dxx 217 3.122688 8 C s
279 2.527088 10 C s 149 -2.491801 5 C dxy
225 2.130449 8 C s 168 1.994834 6 C px
Vector 302 Occ=0.000000D+00 E= 4.245657D+00
MO Center= 7.1D-01, -1.0D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.148919 8 C s 192 4.782792 7 C s
250 4.423396 9 C s 225 3.756828 8 C s
340 3.692530 15 H s 246 -3.531907 9 C s
267 -3.179929 9 C dyy 51 -3.000863 2 C s
279 -2.745591 10 C s 217 2.483363 8 C s
Vector 303 Occ=0.000000D+00 E= 4.248979D+00
MO Center= 1.0D+00, 5.0D-01, -2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.443722 6 C s 149 3.279896 5 C dxy
254 -2.944057 9 C s 178 2.618049 6 C dxy
265 -2.514026 9 C dxy 80 2.501334 3 C s
136 -2.501210 5 C py 320 2.502085 13 H s
134 -2.293479 5 C s 279 -2.229213 10 C s
Vector 304 Occ=0.000000D+00 E= 4.272281D+00
MO Center= 7.0D-01, 7.6D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.455373 13 H s 163 3.066269 6 C s
180 -2.708500 6 C dyy 159 -2.648272 6 C s
51 2.512248 2 C s 148 2.522885 5 C dxx
76 -2.485215 3 C s 178 2.431870 6 C dxy
47 2.394563 2 C s 265 2.188678 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.290805D+00
MO Center= 9.0D-01, 1.7D-01, 5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.430000 10 C s 134 7.950661 5 C s
250 6.052580 9 C s 163 -3.691823 6 C s
51 -3.598971 2 C s 130 -3.342877 5 C s
139 -2.947320 5 C px 296 2.793606 10 C dyy
148 -2.764025 5 C dxx 221 -2.599470 8 C s
Vector 306 Occ=0.000000D+00 E= 4.333255D+00
MO Center= -7.9D-02, -5.1D-01, 6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.309031 10 C s 250 -3.867923 9 C s
47 2.655552 2 C s 221 2.599377 8 C s
51 2.545457 2 C s 254 2.488745 9 C s
275 -2.183278 10 C s 225 -2.171281 8 C s
296 -2.144520 10 C dyy 192 -2.030873 7 C s
Vector 307 Occ=0.000000D+00 E= 4.350426D+00
MO Center= 1.5D+00, 4.2D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.163245 9 C s 279 -6.004549 10 C s
192 3.608931 7 C s 196 -3.406525 7 C s
148 3.218328 5 C dxx 221 -2.941238 8 C s
164 -2.801978 6 C px 320 2.554632 13 H s
251 -2.509546 9 C px 168 2.490329 6 C px
Vector 308 Occ=0.000000D+00 E= 4.367991D+00
MO Center= 9.8D-01, 1.9D-01, 4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.470996 8 C s 250 5.955046 9 C s
279 -4.951576 10 C s 196 -4.843415 7 C s
350 -4.674308 16 H s 192 4.631072 7 C s
275 4.177371 10 C s 296 3.845741 10 C dyy
159 3.697051 6 C s 246 -3.673608 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423277D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.450224 8 C s 250 -4.769780 9 C s
223 -4.516876 8 C py 252 -4.208531 9 C py
283 3.062870 10 C s 225 -2.999022 8 C s
227 2.975849 8 C py 265 2.972039 9 C dxy
281 2.946148 10 C py 255 2.882182 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487192D+00
MO Center= 1.5D+00, -2.9D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.707729 9 C s 196 3.604295 7 C s
246 -3.375402 9 C s 238 2.834954 8 C dyy
275 2.834338 10 C s 264 -2.715571 9 C dxx
254 -2.651220 9 C s 134 -2.619387 5 C s
280 -2.459583 10 C px 217 2.322959 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520429D+00
MO Center= 1.4D+00, 5.1D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.168734 5 C py 280 -6.047547 10 C px
223 -4.982798 8 C py 227 4.981782 8 C py
163 -4.618968 6 C s 164 4.365349 6 C px
168 -4.339970 6 C px 251 -4.334653 9 C px
165 4.235628 6 C py 197 -3.885635 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547613D+00
MO Center= 1.4D+00, 2.9D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.470250 10 C dxy 350 -6.464582 16 H s
265 5.925169 9 C dxy 340 5.783089 15 H s
196 -4.994475 7 C s 279 4.903012 10 C s
254 4.483586 9 C s 296 4.408433 10 C dyy
192 4.267175 7 C s 250 -3.608647 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627705D+00
MO Center= 1.1D+00, 3.8D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.069245 5 C s 151 -5.561398 5 C dyy
340 5.226527 15 H s 246 -4.509764 9 C s
163 -4.267969 6 C s 267 -4.183876 9 C dyy
130 -4.136195 5 C s 275 4.061933 10 C s
178 3.980300 6 C dxy 293 3.905517 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709224D+00
MO Center= -1.9D+00, -1.5D+00, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.667210 1 Cl s 51 -6.376735 2 C s
5 6.123206 1 Cl s 32 -4.378304 1 Cl dxx
35 -4.342142 1 Cl dyy 37 -4.327196 1 Cl dzz
4 -3.578492 1 Cl s 26 -3.041040 1 Cl dxx
29 -3.047784 1 Cl dyy 31 -3.045392 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716927D+00
MO Center= 3.7D-01, 3.5D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.566009 3 C s 51 4.986537 2 C s
80 -4.676510 3 C s 178 4.002164 6 C dxy
320 3.885652 13 H s 330 -3.903414 14 H s
163 -3.756752 6 C s 148 3.729681 5 C dxx
254 3.745750 9 C s 225 -3.428017 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841873D+00
MO Center= 1.9D+00, -5.7D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.339285 5 C px 250 3.195818 9 C s
80 2.859273 3 C s 320 2.727493 13 H s
138 2.659290 5 C s 178 2.620378 6 C dxy
163 -2.263128 6 C s 254 -2.186434 9 C s
196 -1.928363 7 C s 225 1.795984 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864857D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.928240 2 C s 279 2.870194 10 C s
294 2.480923 10 C dxy 350 -2.368386 16 H s
167 -2.314545 6 C s 192 -2.184544 7 C s
330 2.145439 14 H s 163 2.018852 6 C s
22 -1.931880 1 Cl s 81 1.783461 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989826D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.716170 2 C s 134 -3.183544 5 C s
139 2.600672 5 C px 178 -2.604564 6 C dxy
151 2.446872 5 C dyy 254 -2.159602 9 C s
167 -2.064390 6 C s 225 2.043814 8 C s
279 1.972925 10 C s 221 1.852862 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111670D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.918257 5 C s 80 3.817775 3 C s
139 3.593188 5 C px 225 3.385798 8 C s
196 -3.291122 7 C s 254 -2.393658 9 C s
51 -2.143091 2 C s 131 -1.911118 5 C px
285 -1.575026 10 C py 169 1.435637 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210770D+00
MO Center= -1.5D+00, 2.4D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.359877 5 C px 83 -1.341766 3 C pz
51 1.256270 2 C s 80 1.169966 3 C s
91 1.173224 3 C dxy 53 1.102784 2 C py
81 1.066669 3 C px 104 1.043448 4 O pz
57 0.922774 2 C dxz 255 0.913781 9 C px
Vector 321 Occ=0.000000D+00 E= 5.226947D+00
MO Center= 7.0D-01, 1.5D+00, -8.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.661960 8 C s 168 2.531038 6 C px
254 2.251624 9 C s 140 1.899523 5 C py
226 1.806934 8 C px 167 1.730880 6 C s
189 -1.366596 7 C px 80 -1.319083 3 C s
322 1.295909 13 H s 196 -1.195480 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242815D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.890244 5 C dxy 267 1.803824 9 C dyy
350 1.577684 16 H s 161 1.448990 6 C py
217 -1.438228 8 C s 132 1.400739 5 C py
218 1.370335 8 C px 246 1.356300 9 C s
277 1.348268 10 C py 294 -1.314106 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263036D+00
MO Center= -7.1D-01, 7.1D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.047058 2 C s 225 1.800218 8 C s
283 -1.588373 10 C s 149 -1.348593 5 C dxy
80 -1.309114 3 C s 280 1.297055 10 C px
250 -1.235838 9 C s 91 -1.224347 3 C dxy
136 -1.179847 5 C py 284 -1.122426 10 C px
Vector 324 Occ=0.000000D+00 E= 5.321720D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.272202 9 C dxy 294 3.228286 10 C dxy
296 2.838696 10 C dyy 340 2.657433 15 H s
350 -2.654946 16 H s 267 -2.527447 9 C dyy
246 -2.399186 9 C s 275 2.354347 10 C s
76 -2.097474 3 C s 196 -2.033107 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375124D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.807470 5 C dxy 276 -2.425900 10 C px
227 2.367009 8 C py 51 -2.330400 2 C s
219 -2.181268 8 C py 247 -2.184324 9 C px
132 2.115129 5 C py 283 2.083583 10 C s
236 1.965093 8 C dxy 255 1.838392 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552726D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.641943 5 C dxy 47 -3.206192 2 C s
135 -3.076150 5 C px 77 -2.939932 3 C px
167 -2.550617 6 C s 51 2.130010 2 C s
196 2.096991 7 C s 138 -2.008210 5 C s
296 1.967429 10 C dyy 91 1.910116 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381880D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.536584 3 C dxy 73 2.079185 3 C px
74 -1.970007 3 C py 103 -1.876289 4 O py
151 1.881646 5 C dyy 163 1.819093 6 C s
294 1.702179 10 C dxy 72 -1.518375 3 C s
93 -1.499615 3 C dyy 102 1.469580 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958412D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.535827 2 C s 196 1.386418 7 C s
225 -1.308352 8 C s 284 1.294721 10 C px
115 1.266550 4 O dxz 167 -1.071906 6 C s
117 0.864104 4 O dyz 138 -0.809784 5 C s
283 0.777887 10 C s 255 0.737509 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023445D+00
MO Center= -1.7D+00, 1.5D+00, 3.9D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.822563 2 C s 91 -1.300134 3 C dxy
139 1.296552 5 C px 196 -1.232733 7 C s
138 1.122673 5 C s 47 -1.080874 2 C s
283 -1.051753 10 C s 80 1.032763 3 C s
254 -1.024411 9 C s 225 1.005280 8 C s
Vector 330 Occ=0.000000D+00 E= 7.193977D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.418536 4 O dyz 115 -1.162785 4 O dxz
123 -1.047569 4 O dyz 134 -0.864100 5 C s
121 0.854807 4 O dxz 136 0.811518 5 C py
94 -0.661528 3 C dyz 279 0.578490 10 C s
92 0.551141 3 C dxz 135 0.549314 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409289D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.590491 5 C dxy 80 1.361432 3 C s
91 1.324268 3 C dxy 279 -1.269758 10 C s
93 1.238743 3 C dyy 138 1.218827 5 C s
105 -1.152753 4 O s 47 1.126321 2 C s
106 -1.119958 4 O px 78 1.096714 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463812D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.319112 4 O s 134 -3.048832 5 C s
47 -2.912185 2 C s 78 -2.881951 3 C py
279 2.843771 10 C s 90 -2.506769 3 C dxx
51 -2.461117 2 C s 107 -2.412952 4 O py
93 -2.158125 3 C dyy 76 1.906106 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747667D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.568216 9 C s 275 3.253754 10 C s
217 2.997927 8 C s 130 2.773912 5 C s
159 2.504432 6 C s 188 2.458054 7 C s
279 2.348207 10 C s 250 2.282512 9 C s
80 -2.206677 3 C s 134 2.205488 5 C s
Vector 334 Occ=0.000000D+00 E= 8.870023D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.455881 7 C s 275 -3.544460 10 C s
159 3.244771 6 C s 163 2.944283 6 C s
250 -2.713623 9 C s 246 -2.461413 9 C s
192 2.233370 7 C s 279 -1.955525 10 C s
200 -1.803055 7 C dxx 205 -1.807531 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873436D+00
MO Center= 7.7D-01, 3.5D-01, 3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.142183 5 C s 47 3.960482 2 C s
134 -3.215960 5 C s 217 2.989697 8 C s
221 2.730646 8 C s 76 -2.699145 3 C s
43 2.351664 2 C s 246 2.263860 9 C s
159 -2.064432 6 C s 72 -2.032498 3 C s
Vector 336 Occ=0.000000D+00 E= 8.901059D+00
MO Center= -9.7D-01, -5.1D-01, 8.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.497117 2 C s 43 5.240778 2 C s
55 -2.907859 2 C dxx 58 -2.892002 2 C dyy
60 -2.902566 2 C dzz 61 -2.715045 2 C dxx
66 -2.725489 2 C dzz 64 -2.678804 2 C dyy
254 2.006315 9 C s 196 -1.904233 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986786D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.915796 3 C s 72 5.492758 3 C s
87 -2.801762 3 C dyy 89 -2.780730 3 C dzz
84 -2.763204 3 C dxx 93 -2.606159 3 C dyy
90 -2.366313 3 C dxx 95 -2.349897 3 C dzz
51 -2.194914 2 C s 275 -1.827926 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098684D+00
MO Center= 1.5D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.837421 7 C s 279 -6.517330 10 C s
192 -4.523960 7 C s 225 -4.400013 8 C s
134 4.160600 5 C s 188 -3.353153 7 C s
76 -3.280443 3 C s 250 3.257382 9 C s
254 -3.039785 9 C s 275 -2.989880 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117012D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.845335 8 C s 250 5.453456 9 C s
221 -5.089030 8 C s 163 4.891215 6 C s
254 -4.784420 9 C s 134 -4.463388 5 C s
283 -3.632561 10 C s 167 -3.325467 6 C s
139 3.015126 5 C px 159 2.935733 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221459D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.014737 7 C s 163 6.510104 6 C s
221 6.065028 8 C s 134 -5.775579 5 C s
250 -5.684044 9 C s 279 5.458782 10 C s
196 3.726799 7 C s 225 -3.702998 8 C s
188 -2.903964 7 C s 51 2.601218 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446235D+01
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.456871 1 Cl s 5 4.840484 1 Cl s
3 -3.142784 1 Cl s 26 -2.642255 1 Cl dxx
29 -2.642483 1 Cl dyy 31 -2.641610 1 Cl dzz
51 -2.574517 2 C s 32 -2.125691 1 Cl dxx
35 -2.123300 1 Cl dyy 37 -2.124227 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793853D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580643 4 O s 105 7.317321 4 O s
113 -3.320450 4 O dxx 116 -3.321498 4 O dyy
118 -3.316850 4 O dzz 124 -2.830389 4 O dzz
119 -2.791131 4 O dxx 122 -2.772006 4 O dyy
80 2.658316 3 C s 51 2.249359 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609846D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.701280 1 Cl py 8 2.679126 1 Cl py
12 -2.007815 1 Cl pz 9 -1.991484 1 Cl pz
14 -1.923551 1 Cl py 196 1.633380 7 C s
284 1.476347 10 C px 80 1.443844 3 C s
15 1.431852 1 Cl pz 254 -1.279582 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620837D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.811558 1 Cl px 7 2.791165 1 Cl px
13 -2.017157 1 Cl px 12 -1.931739 1 Cl pz
9 -1.918060 1 Cl pz 15 1.390243 1 Cl pz
284 -1.225290 10 C px 283 -1.161761 10 C s
255 -1.155911 9 C px 16 1.122215 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727927D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.986645 2 C s 8 -2.138307 1 Cl py
9 -2.122209 1 Cl pz 11 -2.132589 1 Cl py
12 -2.116253 1 Cl pz 7 -1.923695 1 Cl px
10 -1.918891 1 Cl px 14 1.668342 1 Cl py
15 1.659146 1 Cl pz 13 1.496342 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458657D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.390462 7 C s 254 3.127571 9 C s
279 3.033294 10 C s 196 -2.928106 7 C s
47 2.869803 2 C s 192 2.870065 7 C s
80 -2.823137 3 C s 246 2.798454 9 C s
184 -2.310358 7 C s 225 2.268288 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526168D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.858917 2 C s 43 4.690679 2 C s
39 -4.188915 2 C s 61 -3.017905 2 C dxx
64 -2.994550 2 C dyy 66 -2.988455 2 C dzz
225 2.744454 8 C s 196 -2.691492 7 C s
60 -2.581106 2 C dzz 55 -2.559375 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569482D+01
MO Center= 1.6D+00, 7.4D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.082026 3 C s 221 -5.069374 8 C s
225 3.869225 8 C s 217 -3.397742 8 C s
163 3.305383 6 C s 47 -2.775491 2 C s
159 2.584541 6 C s 213 2.592402 8 C s
192 2.553020 7 C s 246 -2.300633 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584146D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.451230 9 C s 196 6.165728 7 C s
254 -4.740738 9 C s 192 -4.702319 7 C s
188 -3.969812 7 C s 140 -3.681565 5 C py
168 -3.268473 6 C px 279 -3.232912 10 C s
76 2.792001 3 C s 184 2.775824 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593246D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.606938 7 C s 225 -6.097641 8 C s
279 -5.880595 10 C s 221 4.300949 8 C s
76 -4.114673 3 C s 163 3.566068 6 C s
275 -3.468189 10 C s 138 -3.411670 5 C s
159 3.221841 6 C s 134 3.067177 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613484D+01
MO Center= 6.8D-01, 7.2D-01, -3.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.099009 8 C s 221 -4.935706 8 C s
163 4.459994 6 C s 76 -4.290743 3 C s
250 4.184374 9 C s 254 -3.965348 9 C s
283 -3.909027 10 C s 72 -3.650829 3 C s
134 -3.418774 5 C s 80 3.215603 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625345D+01
MO Center= 6.6D-01, 2.3D-01, -7.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.648586 5 C s 225 -4.327419 8 C s
76 -4.250741 3 C s 130 4.006969 5 C s
275 3.518292 10 C s 126 -3.144589 5 C s
151 -2.788140 5 C dyy 250 -2.211071 9 C s
271 -2.160036 10 C s 93 2.016848 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651832D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.241187 6 C s 134 -5.519750 5 C s
192 -5.543313 7 C s 279 5.188826 10 C s
221 5.104403 8 C s 250 -5.061936 9 C s
76 4.054499 3 C s 196 3.469875 7 C s
225 -3.370420 8 C s 275 3.174273 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750712D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.396876 4 O s 101 5.180140 4 O s
97 -4.359051 4 O s 80 3.032561 3 C s
96 2.717203 4 O s 124 -2.585453 4 O dzz
119 -2.563175 4 O dxx 122 -2.553747 4 O dyy
51 2.506238 2 C s 113 -2.369245 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212353D+02
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766741 1 Cl s
1 -1.555302 1 Cl s 6 1.226868 1 Cl s
5 1.081509 1 Cl s 4 0.775819 1 Cl s
26 -0.624822 1 Cl dxx 29 -0.624848 1 Cl dyy
31 -0.624645 1 Cl dzz 51 -0.601335 2 C s
center of mass
--------------
x = -0.11277540 y = 0.00514895 z = -0.02901172
moments of inertia (a.u.)
------------------
1110.140577588733 -699.408748687909 319.567336160724
-699.408748687909 2334.984468478710 4.293530611929
319.567336160724 4.293530611929 3170.538219805886
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832605 -0.087258 -0.087258 -1.658090
1 0 1 0 -2.864742 -1.672993 -1.672993 0.481244
1 0 0 1 0.988863 0.700168 0.700168 -0.411473
2 2 0 0 -77.031977 -612.809742 -612.809742 1148.587506
2 1 1 0 -12.651790 -177.934933 -177.934933 343.218076
2 1 0 1 2.032459 91.578660 91.578660 -181.124861
2 0 2 0 -69.943881 -288.189228 -288.189228 506.434576
2 0 1 1 1.664982 4.034108 4.034108 -6.403235
2 0 0 2 -52.533197 -66.884822 -66.884822 81.236448
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.525789 -3.394497 -0.350362 0.000039 0.000074 0.000071
2 C -2.990195 -1.388156 2.024489 -0.000092 -0.000201 -0.000103
3 C -1.873214 1.017417 0.832786 0.000017 0.000171 0.000093
4 O -3.276800 2.858370 0.724321 0.000019 -0.000047 -0.000005
5 C 0.789414 1.016327 0.084307 -0.000118 -0.000062 -0.000105
6 C 2.097667 3.340588 -0.157614 0.000022 0.000053 0.000004
7 C 4.632648 3.574042 -0.912844 -0.000011 0.000016 -0.000003
8 C 5.826538 1.229604 -1.316263 0.000045 0.000048 -0.000039
9 C 4.676830 -1.126893 -0.903022 -0.000029 -0.000137 0.000110
10 C 2.148261 -1.250583 -0.243293 0.000072 0.000045 0.000057
11 H -1.604112 -2.580306 2.944478 0.000006 -0.000019 0.000004
12 H -4.481895 -0.842091 3.317580 0.000047 0.000028 0.000002
13 H 1.016768 5.012440 0.346852 -0.000037 0.000020 -0.000025
14 H 7.759253 1.191541 -2.035214 0.000032 -0.000002 0.000011
15 H 5.731609 -2.866769 -1.191558 0.000008 0.000008 -0.000047
16 H 1.225398 -3.068154 -0.083303 -0.000022 0.000004 -0.000026
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 68.39 |
----------------------------------------
| WALL | 0.03 | 68.48 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -844.00565165 -6.2D-07 0.00011 0.00003 0.00097 0.00318 4399.7
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 1.83491 -0.00011
2 Stretch 2 3 1.53868 0.00008
3 Stretch 2 11 1.08305 0.00002
4 Stretch 2 12 1.08390 -0.00003
5 Stretch 3 4 1.22638 -0.00005
6 Stretch 3 5 1.46361 -0.00002
7 Stretch 5 6 1.41719 0.00006
8 Stretch 5 10 1.40931 0.00003
9 Stretch 6 7 1.40516 0.00003
10 Stretch 6 13 1.08680 0.00003
11 Stretch 7 8 1.40850 0.00005
12 Stretch 8 9 1.40463 0.00009
13 Stretch 8 14 1.09140 0.00003
14 Stretch 9 10 1.38440 0.00000
15 Stretch 9 15 1.08745 0.00000
16 Stretch 10 16 1.08201 0.00000
17 Bend 1 2 3 111.59983 -0.00001
18 Bend 1 2 11 105.70886 0.00001
19 Bend 1 2 12 105.31444 0.00001
20 Bend 2 3 4 116.34116 0.00001
21 Bend 2 3 5 118.71156 -0.00003
22 Bend 3 2 11 113.95180 0.00001
23 Bend 3 2 12 108.53856 -0.00003
24 Bend 3 5 6 119.62859 0.00001
25 Bend 3 5 10 121.65583 -0.00001
26 Bend 4 3 5 124.79833 0.00002
27 Bend 5 6 7 124.63493 -0.00001
28 Bend 5 6 13 115.29016 -0.00000
29 Bend 5 10 9 118.94212 0.00003
30 Bend 5 10 16 121.11296 -0.00003
31 Bend 6 5 10 118.57921 0.00000
32 Bend 6 7 8 113.19619 0.00001
33 Bend 7 6 13 120.04857 0.00001
34 Bend 7 8 9 124.33905 -0.00001
35 Bend 7 8 14 119.30261 0.00001
36 Bend 8 9 10 119.99158 -0.00002
37 Bend 8 9 15 120.49535 -0.00000
38 Bend 9 8 14 116.34507 0.00000
39 Bend 9 10 16 119.86729 -0.00001
40 Bend 10 9 15 119.43748 0.00002
41 Bend 11 2 12 111.39076 0.00000
42 Torsion 1 2 3 4 89.72658 -0.00002
43 Torsion 1 2 3 5 -94.49538 -0.00001
44 Torsion 2 3 5 6 -157.66727 -0.00002
45 Torsion 2 3 5 10 18.02662 -0.00004
46 Torsion 3 5 6 7 -178.60500 -0.00002
47 Torsion 3 5 6 13 3.26926 -0.00002
48 Torsion 3 5 10 9 -178.69785 0.00002
49 Torsion 3 5 10 16 4.51077 0.00002
50 Torsion 4 3 2 11 -150.63566 -0.00001
51 Torsion 4 3 2 12 -25.89221 -0.00002
52 Torsion 4 3 5 6 17.72434 -0.00001
53 Torsion 4 3 5 10 -166.58177 -0.00003
54 Torsion 5 3 2 11 25.14237 0.00000
55 Torsion 5 3 2 12 149.88582 -0.00001
56 Torsion 5 6 7 8 -2.61521 -0.00000
57 Torsion 5 10 9 8 -2.09179 -0.00000
58 Torsion 5 10 9 15 -178.94619 0.00001
59 Torsion 6 5 10 9 -2.96020 0.00001
60 Torsion 6 5 10 16 -179.75158 0.00001
61 Torsion 6 7 8 9 -2.86752 0.00000
62 Torsion 6 7 8 14 175.75678 0.00001
63 Torsion 7 6 5 10 5.56877 -0.00000
64 Torsion 7 8 9 10 5.30812 -0.00000
65 Torsion 7 8 9 15 -177.87118 -0.00001
66 Torsion 8 7 6 13 175.42701 0.00000
67 Torsion 8 9 10 16 174.74045 -0.00001
68 Torsion 10 5 6 13 -172.55697 -0.00001
69 Torsion 10 9 8 14 -173.35317 -0.00000
70 Torsion 14 8 9 15 3.46753 -0.00001
71 Torsion 15 9 10 16 -2.11396 0.00001
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12812E-06
Largest S eigenvalue : 4.71870E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 4403.5
Time prior to 1st pass: 4403.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056463289 -1.37D+03 1.08D-04 2.94D-05 4430.1
d= 0,ls=0.0,diis 2 -844.0056523648 -6.04D-06 1.59D-05 5.73D-07 4456.7
d= 0,ls=0.0,diis 3 -844.0056524070 -4.22D-08 1.43D-05 6.14D-07 4481.9
d= 0,ls=0.0,diis 4 -844.0056524780 -7.09D-08 4.37D-06 1.22D-07 4508.7
Total DFT energy = -844.005652477989
One electron energy = -2220.133967924087
Coulomb energy = 928.044452756074
Exchange-Corr. energy = -82.674735759365
Nuclear repulsion energy = 530.758598449389
Numeric. integr. density = 79.999961350989
Total iterative time = 105.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898644D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041032 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013676D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452960 3 C s
76 0.065760 3 C s 72 0.031309 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012569D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453219 2 C s
47 0.072391 2 C s 43 0.027444 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003775D+01
MO Center= 6.7D-01, 1.2D-01, -1.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.456058 5 C s 126 0.365211 5 C s
270 0.333526 10 C s 271 0.267164 10 C s
134 0.043703 5 C s 130 0.029078 5 C s
275 0.025460 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003721D+01
MO Center= 8.9D-01, -2.4D-01, -6.9D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.455697 10 C s 271 0.365048 10 C s
125 -0.333814 5 C s 126 -0.267369 5 C s
279 0.041721 10 C s 196 -0.038961 7 C s
134 -0.034166 5 C s 225 0.032528 8 C s
275 0.028988 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002982D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564569 9 C s 242 0.452393 9 C s
250 0.059318 9 C s 225 0.036155 8 C s
246 0.033888 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001711D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565054 8 C s 213 0.452826 8 C s
221 0.066039 8 C s 225 -0.056106 8 C s
217 0.031723 8 C s 196 0.025453 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001364D+01
MO Center= 1.1D+00, 1.8D+00, -8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565154 6 C s 155 0.452840 6 C s
163 0.056736 6 C s 159 0.034498 6 C s
167 -0.027167 6 C s 254 -0.026022 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963220D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059124 7 C s 192 0.045232 7 C s
188 0.037663 7 C s 254 0.033513 9 C s
225 0.028224 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355097D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119437D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.831442 1 Cl pz 8 0.724258 1 Cl py
7 0.552842 1 Cl px 12 0.224829 1 Cl pz
11 0.195848 1 Cl py 10 0.149496 1 Cl px
15 0.035727 1 Cl pz 14 0.031107 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109933D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.905420 1 Cl pz 8 -0.743084 1 Cl py
7 -0.388243 1 Cl px 12 0.244753 1 Cl pz
11 -0.200872 1 Cl py 10 -0.104952 1 Cl px
15 0.038240 1 Cl pz 14 -0.031369 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109791D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.032523 1 Cl px 8 -0.667504 1 Cl py
10 0.279112 1 Cl px 11 -0.180439 1 Cl py
9 -0.105086 1 Cl pz 13 0.043582 1 Cl px
12 -0.028407 1 Cl pz 14 -0.028180 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.124999D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473380 4 O s 105 0.326452 4 O s
72 0.218015 3 C s 97 -0.162399 4 O s
96 -0.105408 4 O s 76 0.099211 3 C s
68 -0.097037 3 C s 103 -0.089609 4 O py
74 0.074518 3 C py 43 0.068263 2 C s
Vector 16 Occ=2.000000D+00 E=-7.463153D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.585022 1 Cl s 4 -0.327480 1 Cl s
43 0.250663 2 C s 6 0.222268 1 Cl s
3 -0.181711 1 Cl s 2 0.088976 1 Cl s
39 -0.088003 2 C s 101 -0.084621 4 O s
22 0.078100 1 Cl s 105 -0.070748 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000441D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255565 10 C s 130 0.250847 5 C s
246 0.210573 9 C s 159 0.175525 6 C s
217 0.167006 8 C s 5 -0.113006 1 Cl s
188 0.112978 7 C s 134 0.098347 5 C s
126 -0.094506 5 C s 271 -0.094190 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190097D-01
MO Center= 2.8D-01, -9.3D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257422 1 Cl s 246 0.206132 9 C s
43 -0.200935 2 C s 72 -0.201030 3 C s
217 0.199039 8 C s 130 -0.186081 5 C s
4 -0.144138 1 Cl s 101 0.137895 4 O s
6 0.122040 1 Cl s 105 0.118815 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865808D-01
MO Center= 3.9D-01, 1.6D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256858 6 C s 43 -0.234084 2 C s
5 0.223274 1 Cl s 246 -0.205287 9 C s
130 0.168438 5 C s 4 -0.124224 1 Cl s
275 -0.111871 10 C s 6 0.107449 1 Cl s
188 0.105250 7 C s 163 0.104206 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714215D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248077 10 C s 188 -0.227140 7 C s
43 -0.216349 2 C s 217 -0.210756 8 C s
5 0.173930 1 Cl s 159 -0.147148 6 C s
279 0.108169 10 C s 130 0.098825 5 C s
4 -0.096723 1 Cl s 271 -0.091987 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818629D-01
MO Center= 6.6D-01, 3.5D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243421 3 C s 217 0.211451 8 C s
159 -0.175627 6 C s 275 -0.148966 10 C s
43 -0.130969 2 C s 131 -0.125910 5 C px
101 -0.114904 4 O s 105 -0.108104 4 O s
73 0.096801 3 C px 130 0.095742 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401417D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234802 9 C s 188 -0.194257 7 C s
159 0.165636 6 C s 275 -0.162951 10 C s
132 0.138171 5 C py 219 -0.119781 8 C py
340 0.116563 15 H s 250 0.107505 9 C s
217 -0.102176 8 C s 128 0.097196 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014448D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218972 3 C s 130 -0.173113 5 C s
51 -0.168204 2 C s 188 0.149765 7 C s
105 -0.144425 4 O s 101 -0.140118 4 O s
45 0.135834 2 C py 76 0.120311 3 C s
217 -0.112338 8 C s 103 -0.102841 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798667D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139485 10 C py 196 -0.136155 7 C s
45 0.134726 2 C py 300 -0.127874 11 H s
51 -0.126517 2 C s 350 -0.126557 16 H s
167 0.123896 6 C s 44 -0.120982 2 C px
254 0.106889 9 C s 131 0.104366 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390182D-01
MO Center= 9.8D-02, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180689 2 C px 310 -0.143962 12 H s
40 0.127183 2 C px 48 0.120982 2 C px
350 -0.115199 16 H s 330 -0.114143 14 H s
309 -0.112836 12 H s 16 0.109428 1 Cl px
218 -0.106716 8 C px 277 0.100768 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302887D-01
MO Center= -7.5D-01, -5.0D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183811 1 Cl py 46 -0.175252 2 C pz
51 -0.152733 2 C s 102 -0.146776 4 O px
196 -0.137102 7 C s 74 -0.132170 3 C py
50 -0.131228 2 C pz 8 -0.119475 1 Cl py
6 -0.118583 1 Cl s 105 0.116996 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233687D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212482 1 Cl pz 17 0.165331 1 Cl py
75 -0.141034 3 C pz 6 -0.139744 1 Cl s
9 -0.137353 1 Cl pz 45 -0.127605 2 C py
102 0.119224 4 O px 44 -0.112726 2 C px
16 0.108938 1 Cl px 8 -0.107679 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008572D-01
MO Center= -6.5D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192129 4 O py 105 0.180836 4 O s
73 0.168392 3 C px 188 0.142327 7 C s
99 0.136292 4 O py 107 0.130730 4 O py
101 0.122555 4 O s 69 0.116978 3 C px
131 -0.111668 5 C px 102 -0.099504 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783527D-01
MO Center= 9.3D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175922 9 C px 276 -0.169652 10 C px
103 -0.142565 4 O py 225 -0.138918 8 C s
243 0.125094 9 C px 160 0.122544 6 C px
272 -0.119549 10 C px 132 -0.115733 5 C py
340 0.108303 15 H s 189 -0.102984 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729762D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201466 9 C py 161 0.190552 6 C py
219 -0.148631 8 C py 244 0.140164 9 C py
157 0.132606 6 C py 340 -0.123361 15 H s
252 0.118247 9 C py 132 -0.114121 5 C py
320 0.106555 13 H s 215 -0.105535 8 C py
Vector 31 Occ=2.000000D+00 E=-2.539152D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259955 2 C s 104 -0.232441 4 O pz
18 -0.200523 1 Cl pz 108 -0.197739 4 O pz
75 -0.165715 3 C pz 100 -0.158771 4 O pz
9 0.127678 1 Cl pz 21 -0.116331 1 Cl pz
79 -0.112692 3 C pz 71 -0.111785 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342784D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180997 10 C py 350 -0.145213 16 H s
132 -0.144364 5 C py 218 0.142943 8 C px
161 0.137127 6 C py 273 0.127111 10 C py
330 0.125862 14 H s 349 -0.124587 16 H s
281 0.120446 10 C py 351 -0.107031 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094846D-01
MO Center= 3.9D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203027 1 Cl px 17 -0.161796 1 Cl py
278 -0.156050 10 C pz 19 0.138982 1 Cl px
249 -0.139008 9 C pz 7 -0.127089 1 Cl px
104 0.124983 4 O pz 196 0.124505 7 C s
225 -0.120556 8 C s 282 -0.118768 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065498D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370978 3 C s 18 0.365858 1 Cl pz
17 -0.332537 1 Cl py 51 -0.294880 2 C s
254 -0.290562 9 C s 21 0.253467 1 Cl pz
82 -0.234742 3 C py 284 0.229340 10 C px
9 -0.227839 1 Cl pz 20 -0.225376 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984806D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.404470 1 Cl px 284 0.383862 10 C px
80 0.327746 3 C s 255 0.309071 9 C px
19 0.286762 1 Cl px 168 -0.267695 6 C px
254 -0.267147 9 C s 167 -0.265091 6 C s
225 -0.259028 8 C s 227 0.258493 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796639D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177234 6 C px 189 -0.162552 7 C px
218 0.157232 8 C px 320 -0.130860 13 H s
225 -0.127786 8 C s 156 0.123867 6 C px
185 -0.119928 7 C px 330 0.118463 14 H s
219 -0.114365 8 C py 214 0.109075 8 C px
Vector 37 Occ=2.000000D+00 E=-1.321035D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269553 4 O px 106 0.260520 4 O px
103 0.205759 4 O py 107 0.196203 4 O py
98 0.187133 4 O px 196 0.155975 7 C s
104 -0.150406 4 O pz 99 0.144477 4 O py
51 0.143234 2 C s 108 -0.143200 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050259D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210017 5 C pz 249 -0.188252 9 C pz
137 0.179315 5 C pz 220 -0.174350 8 C pz
253 -0.171566 9 C pz 162 0.144727 6 C pz
224 -0.140933 8 C pz 104 -0.138643 4 O pz
129 0.137815 5 C pz 108 -0.131070 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.826584D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.205543 3 C s 278 0.205762 10 C pz
191 -0.200571 7 C pz 282 0.191786 10 C pz
162 -0.173867 6 C pz 284 0.171677 10 C px
195 -0.156979 7 C pz 254 -0.154067 9 C s
166 -0.151859 6 C pz 255 0.142219 9 C px
Vector 40 Occ=2.000000D+00 E=-8.135944D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.625026 9 C s 192 0.274976 7 C s
80 -0.266511 3 C s 190 0.265839 7 C py
194 0.246080 7 C py 283 0.239368 10 C s
196 -0.234074 7 C s 225 -0.231756 8 C s
188 0.230528 7 C s 139 -0.213096 5 C px
Vector 41 Occ=0.000000D+00 E= 5.580528D-02
MO Center= -7.6D-01, 6.0D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.159766 7 C s 22 -0.951981 1 Cl s
139 -0.774383 5 C px 53 -0.503672 2 C py
225 -0.504457 8 C s 138 -0.436042 5 C s
352 0.418049 16 H s 285 0.399244 10 C py
54 -0.353029 2 C pz 82 -0.346825 3 C py
Vector 42 Occ=0.000000D+00 E= 8.582440D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.408106 2 C s 225 3.859616 8 C s
196 -2.571975 7 C s 312 -2.462282 12 H s
139 2.359194 5 C px 284 -2.172163 10 C px
302 -2.120706 11 H s 342 -2.066671 15 H s
254 1.915587 9 C s 256 -1.752078 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792722D-02
MO Center= 1.8D+00, -2.0D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.925831 5 C px 342 -4.748182 15 H s
225 4.601678 8 C s 80 3.701272 3 C s
255 3.551881 9 C px 138 2.958148 5 C s
167 -2.933565 6 C s 254 -2.749134 9 C s
256 -2.727651 9 C py 312 2.616637 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067655D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.181076 7 C s 22 -3.402050 1 Cl s
51 3.361363 2 C s 352 3.024866 16 H s
284 2.901783 10 C px 254 -2.312592 9 C s
312 1.988090 12 H s 54 -1.810239 2 C pz
285 1.780796 10 C py 140 -1.686213 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158757D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.252468 7 C s 312 -3.960444 12 H s
332 -3.929589 14 H s 352 3.478257 16 H s
302 3.301905 11 H s 285 2.998745 10 C py
226 2.973682 8 C px 52 -2.264335 2 C px
254 -2.128201 9 C s 284 1.724991 10 C px
Vector 46 Occ=0.000000D+00 E= 1.297002D-01
MO Center= 2.5D+00, -7.8D-01, -5.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.091487 8 C s 80 7.788394 3 C s
226 -7.621728 8 C px 332 7.363709 14 H s
138 7.064724 5 C s 51 -6.894539 2 C s
342 -5.872159 15 H s 196 -4.994220 7 C s
254 -4.849634 9 C s 302 4.429583 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325831D-01
MO Center= 4.5D-03, 2.5D+00, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.089786 9 C s 80 -12.437018 3 C s
139 -10.350520 5 C px 322 7.551502 13 H s
284 -7.253466 10 C px 196 -7.125044 7 C s
168 5.907660 6 C px 169 -5.676605 6 C py
81 -5.361037 3 C px 140 5.364523 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419337D-01
MO Center= 1.3D+00, 4.2D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.462860 9 C s 322 3.399449 13 H s
168 3.274347 6 C px 80 -3.208105 3 C s
352 -3.194424 16 H s 196 -3.064474 7 C s
225 -2.933229 8 C s 140 2.563239 5 C py
342 2.359819 15 H s 169 -2.200516 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447502D-01
MO Center= 9.2D-01, -8.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.664814 16 H s 225 6.786025 8 C s
256 -5.329598 9 C py 302 -5.134946 11 H s
342 -4.959746 15 H s 285 4.917753 10 C py
283 -4.755387 10 C s 168 -3.324923 6 C px
332 3.146210 14 H s 226 -3.112738 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608746D-01
MO Center= -9.8D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.799986 8 C s 283 -6.585299 10 C s
256 -5.120997 9 C py 352 5.077000 16 H s
342 -4.070329 15 H s 254 -3.840372 9 C s
167 -2.722748 6 C s 22 2.676358 1 Cl s
285 2.663369 10 C py 51 -2.437580 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643059D-01
MO Center= -9.7D-01, -3.4D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.838938 2 C s 80 -9.662260 3 C s
82 6.292099 3 C py 138 -6.018731 5 C s
196 5.783805 7 C s 285 4.937491 10 C py
256 -4.903127 9 C py 283 -4.512702 10 C s
53 4.062406 2 C py 322 -3.920701 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681444D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.172537 8 C s 283 -9.147711 10 C s
51 8.945789 2 C s 139 8.821560 5 C px
254 -7.459308 9 C s 196 -5.787136 7 C s
138 5.339607 5 C s 256 -5.265459 9 C py
54 -5.049468 2 C pz 22 -4.433500 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775128D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.130065 7 C s 284 7.157349 10 C px
51 -7.010017 2 C s 225 -6.989932 8 C s
168 -5.139872 6 C px 138 -4.913863 5 C s
82 -4.732142 3 C py 139 -4.752330 5 C px
283 4.392005 10 C s 197 -3.713100 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851115D-01
MO Center= 2.6D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.729642 7 C s 254 -15.537007 9 C s
225 -10.964441 8 C s 284 10.876152 10 C px
80 10.584794 3 C s 140 -10.444461 5 C py
168 -9.833624 6 C px 255 7.696540 9 C px
283 7.445035 10 C s 197 -5.819890 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896637D-01
MO Center= 7.6D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.803715 9 C s 80 -5.240020 3 C s
284 -3.633122 10 C px 139 -3.287895 5 C px
312 -3.189152 12 H s 196 -2.472448 7 C s
283 2.316851 10 C s 81 -2.021881 3 C px
22 1.952494 1 Cl s 54 1.826807 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966418D-01
MO Center= 4.5D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.338338 5 C px 80 17.945520 3 C s
254 -14.994123 9 C s 138 14.149281 5 C s
196 -14.089440 7 C s 225 12.935532 8 C s
51 12.007649 2 C s 167 -9.983439 6 C s
285 -7.274497 10 C py 283 -6.723420 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043743D-01
MO Center= 1.6D+00, 1.5D-01, 4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.567767 7 C s 225 -13.931498 8 C s
284 11.423815 10 C px 283 9.183497 10 C s
140 -7.809935 5 C py 80 7.749846 3 C s
255 7.777584 9 C px 254 -7.521076 9 C s
168 -5.328337 6 C px 197 -4.993445 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089180D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.612826 2 C s 139 10.662548 5 C px
167 -8.907866 6 C s 255 8.208815 9 C px
225 6.025548 8 C s 342 -5.893277 15 H s
81 5.275956 3 C px 285 -5.212615 10 C py
227 5.139281 8 C py 140 -4.833956 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131260D-01
MO Center= 5.9D-01, 4.6D-01, -4.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.755905 2 C s 139 15.315831 5 C px
167 -12.103631 6 C s 254 -10.236736 9 C s
81 9.272026 3 C px 255 7.334184 9 C px
83 -6.848406 3 C pz 284 6.684471 10 C px
80 5.994217 3 C s 82 5.336826 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172393D-01
MO Center= 4.3D-01, -1.8D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.011428 8 C s 51 24.751707 2 C s
138 -16.156518 5 C s 196 11.932381 7 C s
81 10.526919 3 C px 80 -9.601271 3 C s
256 7.397227 9 C py 283 7.112267 10 C s
226 7.033803 8 C px 22 -6.773139 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185634D-01
MO Center= -1.0D+00, -6.6D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.729851 9 C s 196 -16.107203 7 C s
283 8.087399 10 C s 140 7.346395 5 C py
284 -7.279141 10 C px 256 7.236865 9 C py
80 -7.067144 3 C s 352 -6.675349 16 H s
51 5.684010 2 C s 312 -5.283013 12 H s
Vector 62 Occ=0.000000D+00 E= 2.256011D-01
MO Center= -3.0D-01, -9.1D-04, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.210044 10 C s 225 -9.051323 8 C s
256 8.406215 9 C py 284 8.291185 10 C px
227 7.781619 8 C py 312 6.692574 12 H s
255 6.544582 9 C px 51 -5.297369 2 C s
285 -5.135294 10 C py 169 -4.861131 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301647D-01
MO Center= 9.4D-01, -1.4D+00, 7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.448455 8 C s 256 -13.272516 9 C py
283 -11.198532 10 C s 285 10.426004 10 C py
80 -10.005705 3 C s 284 -7.988475 10 C px
342 -6.964851 15 H s 302 6.590858 11 H s
227 -6.524227 8 C py 352 6.343559 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371149D-01
MO Center= 5.0D-02, -4.8D-01, -6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.395120 5 C px 80 13.215208 3 C s
254 -11.879477 9 C s 81 10.472829 3 C px
22 9.677736 1 Cl s 196 -9.551065 7 C s
285 -9.423042 10 C py 167 -8.205873 6 C s
53 8.069471 2 C py 255 8.004956 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441724D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.357995 9 C s 80 -15.759836 3 C s
196 -15.341681 7 C s 284 -14.579384 10 C px
225 11.246344 8 C s 226 -7.596173 8 C px
139 -7.124141 5 C px 332 6.621810 14 H s
352 -6.651643 16 H s 168 5.750576 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465354D-01
MO Center= 1.1D+00, -2.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.934945 3 C s 51 19.386995 2 C s
138 -14.724863 5 C s 254 11.831621 9 C s
226 9.421729 8 C px 196 8.485143 7 C s
225 -8.459981 8 C s 255 -7.346658 9 C px
139 -6.765942 5 C px 302 -6.486221 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525755D-01
MO Center= 5.6D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.525345 9 C s 51 -19.246021 2 C s
139 -18.394641 5 C px 80 -16.488871 3 C s
225 -16.126077 8 C s 167 14.227360 6 C s
168 13.032927 6 C px 196 -12.287489 7 C s
140 11.254410 5 C py 283 10.878655 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585044D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.172310 2 C s 168 20.765564 6 C px
225 -19.832765 8 C s 81 17.026357 3 C px
197 15.406190 7 C px 82 14.468710 3 C py
196 -12.485400 7 C s 169 12.197550 6 C py
198 -9.532214 7 C py 227 -8.969838 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618237D-01
MO Center= 1.4D+00, 4.9D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.839504 7 C s 254 -6.107070 9 C s
51 5.814334 2 C s 284 4.811047 10 C px
168 -4.473385 6 C px 167 -4.280367 6 C s
228 -3.903862 8 C pz 83 -3.491491 3 C pz
139 3.404127 5 C px 199 3.351621 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658003D-01
MO Center= 9.9D-01, 4.3D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.202138 9 C s 80 -6.562124 3 C s
225 -6.116387 8 C s 285 6.067813 10 C py
352 5.908037 16 H s 139 -4.923539 5 C px
196 -3.841391 7 C s 342 -3.529699 15 H s
168 3.501193 6 C px 52 -2.945253 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693662D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.064464 9 C s 139 7.667981 5 C px
169 7.614430 6 C py 322 -6.679759 13 H s
22 6.130583 1 Cl s 140 -5.309142 5 C py
82 5.140564 3 C py 80 4.137319 3 C s
168 -3.893340 6 C px 227 -3.832498 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752785D-01
MO Center= 8.7D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.689175 2 C s 80 -9.067242 3 C s
284 -7.442431 10 C px 254 5.906074 9 C s
196 -5.828819 7 C s 82 5.755789 3 C py
140 4.643484 5 C py 168 4.547153 6 C px
83 -4.256781 3 C pz 141 4.047237 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.793053D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.512978 8 C s 51 -17.913508 2 C s
197 -10.495887 7 C px 81 -9.724926 3 C px
168 -9.417404 6 C px 82 -7.933459 3 C py
352 -7.621360 16 H s 255 -7.107798 9 C px
198 5.613829 7 C py 227 5.343018 8 C py
Vector 74 Occ=0.000000D+00 E= 2.857226D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.161220 8 C py 254 12.645708 9 C s
80 -11.789415 3 C s 168 -9.497157 6 C px
352 9.010730 16 H s 255 8.659221 9 C px
51 8.364696 2 C s 167 -8.317072 6 C s
285 7.926816 10 C py 138 -7.431080 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930379D-01
MO Center= 6.8D-01, 3.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.298785 8 C s 196 14.582447 7 C s
227 -14.285060 8 C py 283 -13.540269 10 C s
80 -12.970508 3 C s 284 -12.844050 10 C px
51 12.722747 2 C s 255 -12.319537 9 C px
256 -9.528659 9 C py 254 -7.278417 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990976D-01
MO Center= 6.1D-01, 7.1D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.142507 2 C s 225 -16.883459 8 C s
283 8.514763 10 C s 22 -8.029184 1 Cl s
254 6.896184 9 C s 256 6.005388 9 C py
83 -5.300927 3 C pz 140 5.029720 5 C py
139 4.667392 5 C px 196 -4.215159 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088384D-01
MO Center= 4.4D-01, 1.9D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.277931 9 C s 51 -25.847470 2 C s
225 -20.409381 8 C s 283 20.017686 10 C s
139 -18.460875 5 C px 81 -16.227350 3 C px
227 14.711497 8 C py 285 12.535034 10 C py
80 -11.264411 3 C s 167 10.883014 6 C s
Vector 78 Occ=0.000000D+00 E= 3.151505D-01
MO Center= 1.9D-01, 5.0D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.684588 3 C s 196 -26.033366 7 C s
225 -22.744081 8 C s 138 16.388133 5 C s
22 -14.050226 1 Cl s 140 12.558058 5 C py
256 12.037704 9 C py 283 11.539942 10 C s
168 10.777548 6 C px 285 -10.828996 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235367D-01
MO Center= 1.3D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.588288 2 C s 80 -34.836256 3 C s
254 34.524539 9 C s 225 -29.087580 8 C s
138 -23.574868 5 C s 140 16.045972 5 C py
168 12.326605 6 C px 283 11.763417 10 C s
226 10.439637 8 C px 139 -9.452216 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276931D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.543592 8 C s 51 48.850988 2 C s
196 -45.085082 7 C s 283 -33.487397 10 C s
167 -30.906713 6 C s 82 19.351079 3 C py
81 18.257643 3 C px 139 14.404893 5 C px
198 11.874118 7 C py 80 -11.777802 3 C s
Vector 81 Occ=0.000000D+00 E= 3.345049D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.921551 9 C s 196 48.011696 7 C s
227 -40.227212 8 C py 283 -37.304600 10 C s
225 27.081831 8 C s 255 -24.930387 9 C px
256 -23.320584 9 C py 197 13.713091 7 C px
198 -10.228617 7 C py 167 9.830282 6 C s
Vector 82 Occ=0.000000D+00 E= 3.394264D-01
MO Center= 6.3D-01, 2.1D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.609828 3 C s 139 27.868876 5 C px
167 -26.661998 6 C s 255 23.741289 9 C px
254 -22.575269 9 C s 227 21.843005 8 C py
138 17.211077 5 C s 284 16.625205 10 C px
140 -13.438624 5 C py 285 -13.422406 10 C py
Vector 83 Occ=0.000000D+00 E= 3.443442D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.731770 9 C s 139 -32.285450 5 C px
225 -31.612364 8 C s 283 28.533050 10 C s
138 -23.348344 5 C s 80 -20.213675 3 C s
227 18.469943 8 C py 256 17.286032 9 C py
197 -13.018551 7 C px 51 -11.905820 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532251D-01
MO Center= 1.3D+00, 2.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.427753 8 C py 255 -42.258929 9 C px
167 41.559707 6 C s 80 -36.277442 3 C s
284 -36.145389 10 C px 283 -34.264839 10 C s
139 -29.204967 5 C px 197 27.744287 7 C px
225 23.349836 8 C s 140 22.429584 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617042D-01
MO Center= 1.1D+00, 9.6D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.669067 7 C s 225 -46.660315 8 C s
284 46.632786 10 C px 168 -44.152457 6 C px
283 38.062311 10 C s 138 -37.376760 5 C s
197 -34.441970 7 C px 167 -33.031641 6 C s
140 -32.168016 5 C py 255 31.037902 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694370D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.178839 6 C s 227 -29.832568 8 C py
168 23.470472 6 C px 284 -22.619376 10 C px
255 -22.498040 9 C px 197 22.101909 7 C px
256 -17.338861 9 C py 283 -16.878092 10 C s
139 -15.972347 5 C px 198 -14.519942 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823316D-01
MO Center= 8.4D-01, 1.2D+00, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.191223 6 C px 197 47.256680 7 C px
227 -44.500667 8 C py 80 37.653144 3 C s
254 -37.234122 9 C s 169 36.598464 6 C py
196 -34.870081 7 C s 225 -32.748159 8 C s
51 31.181278 2 C s 138 28.960526 5 C s
Vector 88 Occ=0.000000D+00 E= 3.965936D-01
MO Center= -4.9D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.440443 2 C s 168 28.221317 6 C px
227 -25.875141 8 C py 225 -22.017445 8 C s
197 21.853547 7 C px 255 -19.179905 9 C px
22 -17.272855 1 Cl s 80 -16.483759 3 C s
81 16.214522 3 C px 169 15.515099 6 C py
Vector 89 Occ=0.000000D+00 E= 4.036617D-01
MO Center= 6.4D-01, -2.0D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.962393 7 C s 138 -27.110411 5 C s
168 -26.750444 6 C px 284 21.383303 10 C px
197 -19.009931 7 C px 51 17.033104 2 C s
140 -17.057985 5 C py 225 -13.891829 8 C s
169 -13.461967 6 C py 167 -13.062504 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136197D-01
MO Center= 4.1D-01, 2.7D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.742142 7 C s 80 -12.837765 3 C s
168 -12.431838 6 C px 138 -11.106016 5 C s
256 9.941952 9 C py 139 -8.688918 5 C px
342 7.963153 15 H s 81 -7.615146 3 C px
255 -6.700788 9 C px 51 5.839265 2 C s
Vector 91 Occ=0.000000D+00 E= 4.152132D-01
MO Center= -2.5D-01, 1.2D+00, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.723248 2 C s 168 19.095382 6 C px
196 -17.298564 7 C s 82 16.021576 3 C py
80 -15.283742 3 C s 284 -13.707529 10 C px
254 12.991862 9 C s 256 -12.312238 9 C py
283 -11.482174 10 C s 22 -8.188515 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188449D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.856620 3 C s 254 -24.314710 9 C s
138 18.375552 5 C s 139 15.935171 5 C px
226 -14.681516 8 C px 169 12.590611 6 C py
255 11.165778 9 C px 196 -9.971156 7 C s
332 9.053982 14 H s 284 8.723312 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344037D-01
MO Center= -4.4D-01, 9.7D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.802282 7 C s 254 -23.793150 9 C s
168 -19.389885 6 C px 225 19.363872 8 C s
140 -16.451736 5 C py 139 15.290449 5 C px
256 -10.768448 9 C py 167 -10.326276 6 C s
283 -10.180908 10 C s 51 8.858761 2 C s
Vector 94 Occ=0.000000D+00 E= 4.427097D-01
MO Center= 1.3D-01, 4.7D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.127536 8 C s 254 -14.292967 9 C s
283 -14.136303 10 C s 82 13.036072 3 C py
51 11.839312 2 C s 256 -11.515402 9 C py
139 10.715063 5 C px 140 -7.283249 5 C py
227 -7.211155 8 C py 167 -5.995812 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545464D-01
MO Center= -8.1D-01, 6.1D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.672340 2 C s 139 13.995225 5 C px
284 13.690916 10 C px 167 -13.615876 6 C s
285 -12.989825 10 C py 80 12.472895 3 C s
81 12.142138 3 C px 254 -10.996014 9 C s
256 10.911791 9 C py 83 -8.618304 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676641D-01
MO Center= -1.7D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.287592 6 C px 225 -24.004840 8 C s
51 18.443636 2 C s 254 16.944933 9 C s
196 -16.704375 7 C s 140 14.683324 5 C py
167 12.924710 6 C s 226 10.937617 8 C px
197 10.800439 7 C px 80 -10.606840 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850862D-01
MO Center= -2.9D-01, 6.8D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.287603 8 C s 80 -25.832980 3 C s
168 -23.348557 6 C px 196 20.144379 7 C s
167 -14.901921 6 C s 283 -13.345674 10 C s
138 -13.214027 5 C s 140 -12.993723 5 C py
226 -12.448184 8 C px 256 -11.107024 9 C py
Vector 98 Occ=0.000000D+00 E= 4.937766D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.916420 2 C s 167 -13.720829 6 C s
255 10.103641 9 C px 168 -9.966686 6 C px
227 9.414199 8 C py 139 8.472423 5 C px
285 -8.164744 10 C py 284 7.341967 10 C px
197 -6.673337 7 C px 47 -6.028825 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973336D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.060654 2 C s 284 11.613702 10 C px
225 -9.438829 8 C s 167 -9.125458 6 C s
81 7.784152 3 C px 196 6.874491 7 C s
138 -6.261931 5 C s 169 6.181128 6 C py
250 -5.728369 9 C s 254 -5.702550 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096971D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.183946 2 C s 80 10.945771 3 C s
254 -9.602765 9 C s 285 -9.466666 10 C py
81 9.236924 3 C px 284 7.700472 10 C px
352 -6.915911 16 H s 167 -6.284164 6 C s
225 -6.234939 8 C s 256 5.592424 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180777D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.230956 3 C s 196 -11.058791 7 C s
139 10.507116 5 C px 167 -9.550055 6 C s
255 8.955680 9 C px 227 8.728558 8 C py
81 7.692283 3 C px 76 6.843511 3 C s
82 6.384846 3 C py 138 6.015102 5 C s
Vector 102 Occ=0.000000D+00 E= 5.283707D-01
MO Center= 1.0D-01, -8.3D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.219734 7 C s 254 -13.772248 9 C s
168 -11.885253 6 C px 284 11.269602 10 C px
140 -11.093695 5 C py 139 10.785086 5 C px
255 10.325357 9 C px 167 -10.044629 6 C s
80 8.562235 3 C s 227 6.643638 8 C py
Vector 103 Occ=0.000000D+00 E= 5.422833D-01
MO Center= -5.7D-01, -3.3D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.902611 2 C s 196 11.876999 7 C s
167 -8.476883 6 C s 138 -8.092024 5 C s
82 7.358385 3 C py 284 7.345377 10 C px
225 -7.131058 8 C s 140 -6.251125 5 C py
81 6.212668 3 C px 254 -5.450626 9 C s
Vector 104 Occ=0.000000D+00 E= 5.561781D-01
MO Center= 6.0D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.711530 3 C s 254 -22.188456 9 C s
138 21.556933 5 C s 139 17.852063 5 C px
225 15.662738 8 C s 283 -12.393339 10 C s
196 -11.035047 7 C s 169 10.545975 6 C py
227 -8.517482 8 C py 256 -8.509459 9 C py
Vector 105 Occ=0.000000D+00 E= 5.603402D-01
MO Center= -1.2D+00, -8.1D-01, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.943269 7 C s 51 13.274693 2 C s
139 11.795639 5 C px 168 11.299037 6 C px
197 8.688854 7 C px 283 -8.055185 10 C s
169 7.594049 6 C py 227 -7.521983 8 C py
81 7.275157 3 C px 138 6.464731 5 C s
Vector 106 Occ=0.000000D+00 E= 5.659138D-01
MO Center= -3.2D-01, -9.6D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.926030 6 C s 82 -6.326211 3 C py
81 -5.587614 3 C px 140 5.362452 5 C py
279 5.066876 10 C s 51 -4.897679 2 C s
163 -4.640307 6 C s 134 4.429330 5 C s
197 3.801312 7 C px 47 3.760416 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800524D-01
MO Center= -3.0D-01, -5.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.889608 9 C s 80 -10.518206 3 C s
139 -9.177882 5 C px 283 8.576826 10 C s
227 8.011806 8 C py 138 -6.924765 5 C s
197 -5.551707 7 C px 134 5.167201 5 C s
169 -4.976207 6 C py 250 -4.619288 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823194D-01
MO Center= 3.0D-01, 1.2D-01, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.568351 2 C s 163 6.706575 6 C s
225 -4.947699 8 C s 254 4.448113 9 C s
196 -4.201469 7 C s 168 4.116201 6 C px
250 -3.853012 9 C s 134 3.715791 5 C s
109 -3.339903 4 O s 76 3.312704 3 C s
Vector 109 Occ=0.000000D+00 E= 5.938167D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.376604 7 C s 139 -9.962988 5 C px
51 -7.292313 2 C s 225 -6.706353 8 C s
138 -6.441044 5 C s 82 -6.327102 3 C py
168 -6.220541 6 C px 284 4.644904 10 C px
76 -3.868014 3 C s 140 -3.547596 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044273D-01
MO Center= 3.2D-01, -5.1D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.067465 1 Cl s 279 5.521047 10 C s
76 4.804490 3 C s 51 -4.435308 2 C s
53 4.335868 2 C py 352 4.321779 16 H s
81 4.197435 3 C px 221 -3.949618 8 C s
82 3.382315 3 C py 255 3.264570 9 C px
Vector 111 Occ=0.000000D+00 E= 6.127481D-01
MO Center= 8.5D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.008811 3 C s 284 19.281334 10 C px
255 16.760028 9 C px 167 -14.389313 6 C s
227 14.330286 8 C py 254 -11.905344 9 C s
168 -11.487369 6 C px 283 11.510047 10 C s
197 -9.315815 7 C px 140 -9.087409 5 C py
Vector 112 Occ=0.000000D+00 E= 6.187485D-01
MO Center= -6.9D-01, -5.9D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.359589 10 C s 168 11.775039 6 C px
227 -11.454320 8 C py 255 -9.537899 9 C px
225 8.761212 8 C s 197 8.357563 7 C px
256 -7.752927 9 C py 284 -6.542359 10 C px
167 6.442815 6 C s 22 5.643921 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.242603D-01
MO Center= 4.8D-01, -9.8D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.015087 8 C s 196 -9.204591 7 C s
51 8.558569 2 C s 22 -7.113573 1 Cl s
279 6.141831 10 C s 254 4.864503 9 C s
283 -4.623542 10 C s 76 -4.424212 3 C s
138 4.404649 5 C s 140 3.690962 5 C py
Vector 114 Occ=0.000000D+00 E= 6.399586D-01
MO Center= 7.0D-01, -1.7D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.586530 6 C px 283 -17.466480 10 C s
196 -16.334137 7 C s 227 -14.386398 8 C py
51 13.268651 2 C s 197 12.865870 7 C px
255 -11.810642 9 C px 284 -11.775952 10 C px
256 -11.630466 9 C py 225 11.170392 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477212D-01
MO Center= 1.2D+00, 4.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.802292 3 C s 283 13.138470 10 C s
284 12.946784 10 C px 254 -12.309172 9 C s
225 -11.318377 8 C s 255 11.147742 9 C px
139 10.024248 5 C px 196 9.965778 7 C s
168 -9.651995 6 C px 285 -9.428989 10 C py
Vector 116 Occ=0.000000D+00 E= 6.486990D-01
MO Center= -5.0D-01, -1.1D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.119977 6 C s 168 12.520835 6 C px
197 10.030350 7 C px 196 -9.271203 7 C s
284 -9.059687 10 C px 225 -8.754570 8 C s
227 -8.500579 8 C py 139 -7.542337 5 C px
254 6.613395 9 C s 140 6.436000 5 C py
Vector 117 Occ=0.000000D+00 E= 6.612475D-01
MO Center= 8.6D-01, 5.8D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.453558 7 C s 254 -12.423506 9 C s
284 9.310071 10 C px 80 8.953549 3 C s
140 -7.708655 5 C py 225 -7.693085 8 C s
167 -7.571611 6 C s 221 -7.172322 8 C s
250 6.543592 9 C s 279 -6.212753 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742531D-01
MO Center= 7.9D-01, -2.9D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.275150 8 C s 254 7.639381 9 C s
47 7.575576 2 C s 22 -5.954879 1 Cl s
196 -5.722255 7 C s 139 -4.976251 5 C px
284 -4.411006 10 C px 227 4.062041 8 C py
51 -3.916830 2 C s 76 -3.906189 3 C s
Vector 119 Occ=0.000000D+00 E= 6.780000D-01
MO Center= 8.9D-01, 2.4D-01, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.480612 2 C s 168 16.828105 6 C px
196 -15.863892 7 C s 80 -15.018686 3 C s
254 14.457021 9 C s 284 -12.006308 10 C px
140 11.644404 5 C py 227 -11.142691 8 C py
197 11.045765 7 C px 255 -10.442947 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830155D-01
MO Center= 1.6D-01, 1.6D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.360362 5 C px 138 10.216972 5 C s
47 10.107138 2 C s 225 10.060091 8 C s
196 -9.645313 7 C s 51 8.904819 2 C s
254 -7.476845 9 C s 283 -6.738499 10 C s
80 6.515201 3 C s 169 5.956978 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881052D-01
MO Center= 4.4D-01, 3.8D-02, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.287768 2 C s 225 -15.119176 8 C s
284 11.386508 10 C px 139 10.966203 5 C px
80 9.419973 3 C s 81 9.255555 3 C px
283 8.611066 10 C s 256 8.355672 9 C py
167 -7.888318 6 C s 285 -7.199756 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039370D-01
MO Center= 1.1D+00, 2.6D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.339182 8 C s 196 -9.913513 7 C s
283 -6.484837 10 C s 138 6.355906 5 C s
284 -6.354597 10 C px 6 4.880262 1 Cl s
22 -3.311862 1 Cl s 250 2.825538 9 C s
256 -2.811340 9 C py 47 2.348660 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094119D-01
MO Center= -1.3D-01, -1.9D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.855082 9 C s 80 20.211463 3 C s
284 13.138146 10 C px 196 11.354382 7 C s
51 -8.802126 2 C s 225 -8.535839 8 C s
139 8.140241 5 C px 140 -8.060485 5 C py
255 7.166975 9 C px 6 6.304205 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200353D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.086392 8 C s 196 -10.095480 7 C s
284 -7.082521 10 C px 51 -6.196242 2 C s
283 -5.049347 10 C s 254 4.831051 9 C s
138 4.742707 5 C s 76 -3.401011 3 C s
80 -3.283385 3 C s 81 -3.236582 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251729D-01
MO Center= 8.6D-01, -2.7D-02, 3.9D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.303303 3 C s 80 -5.618147 3 C s
283 -4.968648 10 C s 255 -4.801442 9 C px
227 -4.591699 8 C py 225 4.520190 8 C s
279 4.304795 10 C s 6 -4.133978 1 Cl s
284 -4.099588 10 C px 256 -3.660468 9 C py
Vector 126 Occ=0.000000D+00 E= 7.287298D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.222299 8 C s 51 15.297104 2 C s
192 -9.645539 7 C s 255 9.370594 9 C px
82 8.425515 3 C py 81 8.288026 3 C px
76 -7.971678 3 C s 283 7.502377 10 C s
140 -6.686965 5 C py 227 6.314582 8 C py
Vector 127 Occ=0.000000D+00 E= 7.479138D-01
MO Center= 1.5D-01, -5.8D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.966790 2 C s 80 -16.671197 3 C s
284 -14.393405 10 C px 255 -13.231043 9 C px
76 -12.389172 3 C s 227 -11.421409 8 C py
168 10.623816 6 C px 254 9.792885 9 C s
140 8.955289 5 C py 197 8.782981 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565463D-01
MO Center= 7.6D-01, 5.6D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.336143 2 C s 168 10.506085 6 C px
80 10.401525 3 C s 196 -9.022928 7 C s
81 8.916526 3 C px 225 -8.890664 8 C s
279 7.997332 10 C s 254 -7.669021 9 C s
250 -7.539681 9 C s 169 7.419882 6 C py
Vector 129 Occ=0.000000D+00 E= 7.674442D-01
MO Center= 1.2D+00, 3.4D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.024774 2 C s 225 -14.978772 8 C s
196 13.770818 7 C s 227 -12.840343 8 C py
80 -12.229780 3 C s 167 11.294659 6 C s
138 -11.103820 5 C s 139 -10.942011 5 C px
255 -10.931087 9 C px 197 8.414404 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704917D-01
MO Center= 1.1D+00, 1.4D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.566625 3 C s 51 -16.994686 2 C s
284 9.801081 10 C px 254 -9.571113 9 C s
138 9.101736 5 C s 256 6.965529 9 C py
225 -6.903854 8 C s 285 -6.605156 10 C py
255 6.215115 9 C px 283 5.930713 10 C s
Vector 131 Occ=0.000000D+00 E= 7.799424D-01
MO Center= 6.3D-01, 8.8D-02, -9.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.567033 2 C s 139 15.271876 5 C px
80 14.422100 3 C s 254 -13.309463 9 C s
285 -9.819911 10 C py 163 8.863747 6 C s
81 8.212006 3 C px 167 -8.033438 6 C s
196 -7.599266 7 C s 192 -7.441663 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828940D-01
MO Center= 2.0D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.774591 8 C s 51 -18.549412 2 C s
196 -18.392333 7 C s 221 -16.059789 8 C s
284 -13.114086 10 C px 226 -11.075850 8 C px
283 -10.806671 10 C s 138 10.750900 5 C s
250 10.393050 9 C s 254 8.377275 9 C s
Vector 133 Occ=0.000000D+00 E= 7.927980D-01
MO Center= 1.6D+00, 6.2D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.498134 8 C s 254 -22.499816 9 C s
283 -22.545956 10 C s 221 -14.700631 8 C s
139 14.526081 5 C px 138 14.127021 5 C s
80 12.430346 3 C s 250 11.597207 9 C s
256 -10.854934 9 C py 227 -8.839046 8 C py
Vector 134 Occ=0.000000D+00 E= 8.004802D-01
MO Center= 1.0D+00, -6.6D-03, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.447432 7 C s 139 -17.673402 5 C px
51 -17.506945 2 C s 225 -16.307747 8 C s
138 -14.980267 5 C s 192 -12.550023 7 C s
168 -11.303514 6 C px 163 10.135224 6 C s
167 9.339881 6 C s 80 -8.739873 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102888D-01
MO Center= 2.6D-02, 1.9D-02, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.103327 2 C s 138 -10.344054 5 C s
80 -10.221435 3 C s 196 8.773558 7 C s
22 -7.280323 1 Cl s 221 6.799733 8 C s
225 -5.905751 8 C s 192 -5.370184 7 C s
54 -4.944218 2 C pz 301 -4.374919 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120654D-01
MO Center= 8.2D-01, -8.8D-02, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.660662 2 C s 196 23.680741 7 C s
138 -13.695026 5 C s 254 -11.524023 9 C s
82 9.494774 3 C py 80 -9.110972 3 C s
167 -8.929624 6 C s 226 8.414467 8 C px
285 8.160093 10 C py 81 8.056962 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202168D-01
MO Center= 1.3D+00, 5.3D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.352514 9 C s 225 19.826515 8 C s
139 14.646368 5 C px 196 14.578522 7 C s
168 -14.192129 6 C px 140 -12.279152 5 C py
167 -12.057934 6 C s 256 -10.391161 9 C py
283 -10.005952 10 C s 250 9.024947 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281264D-01
MO Center= 1.5D+00, 1.3D+00, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.419747 8 C s 254 -16.772333 9 C s
139 11.892064 5 C px 80 11.718054 3 C s
168 -10.416217 6 C px 226 -10.313451 8 C px
283 -9.510212 10 C s 138 9.020812 5 C s
140 -8.205702 5 C py 169 7.653650 6 C py
Vector 139 Occ=0.000000D+00 E= 8.294519D-01
MO Center= 1.1D+00, 6.9D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -13.119284 8 C s 167 12.412128 6 C s
168 12.304219 6 C px 254 11.868038 9 C s
139 -10.217637 5 C px 192 -8.902957 7 C s
140 8.779772 5 C py 80 -8.368345 3 C s
284 -8.133692 10 C px 250 7.323246 9 C s
Vector 140 Occ=0.000000D+00 E= 8.420637D-01
MO Center= 7.5D-01, 8.3D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.847135 9 C s 80 -13.895502 3 C s
196 -13.028314 7 C s 139 -10.406318 5 C px
140 9.106067 5 C py 51 7.862441 2 C s
134 7.759670 5 C s 284 -7.184858 10 C px
168 6.291165 6 C px 221 -5.450980 8 C s
Vector 141 Occ=0.000000D+00 E= 8.522883D-01
MO Center= 5.2D-01, 2.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.714193 9 C s 225 -11.741628 8 C s
134 -11.066072 5 C s 256 9.694630 9 C py
283 9.401211 10 C s 76 9.112830 3 C s
196 -9.015619 7 C s 250 -8.190633 9 C s
51 7.732360 2 C s 227 5.857140 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543314D-01
MO Center= 9.5D-01, 3.2D-01, 1.9D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.907278 9 C s 76 11.780553 3 C s
51 9.608738 2 C s 196 9.584859 7 C s
168 -8.696809 6 C px 284 8.527561 10 C px
167 -8.428462 6 C s 279 7.939328 10 C s
80 6.940885 3 C s 134 -6.235615 5 C s
Vector 143 Occ=0.000000D+00 E= 8.701065D-01
MO Center= 7.5D-01, 1.3D-01, -9.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.252235 5 C s 80 -6.950020 3 C s
192 -6.164981 7 C s 196 5.833566 7 C s
225 5.462943 8 C s 221 -4.913174 8 C s
138 -3.670402 5 C s 81 -3.567855 3 C px
168 -3.559978 6 C px 281 -3.563498 10 C py
Vector 144 Occ=0.000000D+00 E= 8.772855D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.462706 6 C s 51 8.034640 2 C s
196 -7.975258 7 C s 225 6.144846 8 C s
254 5.107792 9 C s 76 -5.023012 3 C s
279 -4.303143 10 C s 284 -3.934361 10 C px
82 3.898679 3 C py 167 -3.638943 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866171D-01
MO Center= 5.0D-01, 5.3D-01, -6.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.702664 3 C s 138 8.752660 5 C s
279 8.191900 10 C s 196 -7.167214 7 C s
254 -6.734038 9 C s 168 6.039017 6 C px
163 -5.993512 6 C s 197 5.674610 7 C px
225 -4.519724 8 C s 109 -4.214938 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101806D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.120658 3 C s 139 4.385992 5 C px
284 4.144337 10 C px 254 -4.000871 9 C s
192 3.415450 7 C s 255 2.985155 9 C px
6 -2.695516 1 Cl s 283 2.656086 10 C s
168 -2.611627 6 C px 225 -2.623930 8 C s
Vector 147 Occ=0.000000D+00 E= 9.224392D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.239497 6 C s 192 -15.851503 7 C s
279 15.048875 10 C s 250 -14.186891 9 C s
134 -13.396590 5 C s 221 12.584724 8 C s
227 8.412112 8 C py 254 7.860419 9 C s
255 6.743518 9 C px 225 -6.075782 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382619D-01
MO Center= 3.1D-01, 9.1D-02, -8.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.932521 6 C s 192 -12.736071 7 C s
51 8.388761 2 C s 80 -7.423385 3 C s
227 -6.609757 8 C py 168 6.300285 6 C px
255 -6.057874 9 C px 134 -5.753470 5 C s
221 5.425790 8 C s 139 -5.352246 5 C px
Vector 149 Occ=0.000000D+00 E= 9.603032D-01
MO Center= 9.1D-01, 1.4D-01, -1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.256276 5 C px 196 -11.045853 7 C s
51 10.814758 2 C s 80 9.852405 3 C s
47 -8.119117 2 C s 192 7.093090 7 C s
138 6.923567 5 C s 254 -5.740281 9 C s
168 5.649293 6 C px 81 5.237485 3 C px
Vector 150 Occ=0.000000D+00 E= 9.636900D-01
MO Center= 4.8D-01, -9.1D-02, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.674195 8 C py 80 10.864153 3 C s
283 10.202701 10 C s 255 9.704520 9 C px
284 9.634788 10 C px 225 -7.578983 8 C s
51 -7.247203 2 C s 256 7.167640 9 C py
197 -6.756435 7 C px 167 -6.607183 6 C s
Vector 151 Occ=0.000000D+00 E= 9.729268D-01
MO Center= 9.4D-01, 7.3D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.950949 2 C s 168 -11.887392 6 C px
225 10.826770 8 C s 197 -9.898832 7 C px
227 9.542524 8 C py 167 -8.162331 6 C s
165 7.430791 6 C py 51 -6.652464 2 C s
80 -6.332911 3 C s 221 -5.920830 8 C s
Vector 152 Occ=0.000000D+00 E= 9.930258D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.516002 6 C px 283 -7.380270 10 C s
51 6.551681 2 C s 196 -6.477560 7 C s
227 -5.584851 8 C py 197 5.097395 7 C px
82 4.692740 3 C py 225 4.647535 8 C s
163 4.446073 6 C s 81 4.375021 3 C px
Vector 153 Occ=0.000000D+00 E= 1.010948D+00
MO Center= 5.9D-01, 6.2D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.531017 8 C s 134 4.591463 5 C s
196 3.449848 7 C s 168 -2.953567 6 C px
279 -2.739652 10 C s 80 -2.588972 3 C s
81 -2.305781 3 C px 283 -2.046504 10 C s
139 -1.948981 5 C px 51 -1.863783 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018526D+00
MO Center= 4.5D-01, 1.4D-01, 7.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.841219 5 C py 163 -10.691089 6 C s
284 9.915368 10 C px 167 -8.722941 6 C s
280 -8.720775 10 C px 168 -8.340433 6 C px
227 8.001036 8 C py 255 7.703814 9 C px
47 -7.540156 2 C s 80 7.337112 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035491D+00
MO Center= 6.1D-01, 3.5D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.336056 2 C s 192 -9.217723 7 C s
279 7.080891 10 C s 51 -6.224213 2 C s
250 -5.679723 9 C s 221 5.060962 8 C s
167 4.919223 6 C s 76 -4.883942 3 C s
284 -4.320582 10 C px 225 4.150249 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077670D+00
MO Center= 5.0D-01, -7.5D-03, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.358679 5 C s 76 -8.680912 3 C s
51 -5.437534 2 C s 225 4.594452 8 C s
254 4.414898 9 C s 284 -4.361471 10 C px
196 -4.139942 7 C s 77 -3.941514 3 C px
163 -3.794677 6 C s 279 -3.208519 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086109D+00
MO Center= 3.7D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.836144 5 C s 136 -8.272739 5 C py
78 7.610160 3 C py 254 7.054896 9 C s
109 -5.895231 4 O s 139 -5.632731 5 C px
163 5.449964 6 C s 168 -4.897745 6 C px
80 -4.194951 3 C s 227 4.157285 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133534D+00
MO Center= 1.1D+00, 4.6D-03, 8.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.331297 9 C s 221 18.905634 8 C s
192 -18.381072 7 C s 134 -17.005654 5 C s
279 15.866269 10 C s 163 14.390740 6 C s
252 -9.649002 9 C py 222 -8.711405 8 C px
80 8.043696 3 C s 47 7.981588 2 C s
Vector 159 Occ=0.000000D+00 E= 1.149627D+00
MO Center= 8.8D-01, 3.0D-01, 1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.686215 10 C s 250 -11.942801 9 C s
221 6.897960 8 C s 136 6.758485 5 C py
135 -6.053639 5 C px 281 5.826047 10 C py
168 4.883841 6 C px 227 -4.795863 8 C py
163 -4.759032 6 C s 197 4.762995 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153927D+00
MO Center= 1.2D-01, -5.4D-03, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.495048 5 C px 163 -6.263760 6 C s
77 5.805163 3 C px 76 5.428697 3 C s
168 -5.112690 6 C px 196 4.902617 7 C s
283 4.726185 10 C s 284 4.712491 10 C px
250 4.348344 9 C s 192 4.139540 7 C s
Vector 161 Occ=0.000000D+00 E= 1.168229D+00
MO Center= 4.8D-01, 1.4D-01, -1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.133028 10 C s 250 -12.423103 9 C s
221 11.386859 8 C s 254 10.852102 9 C s
80 -8.742094 3 C s 192 -8.655335 7 C s
139 -8.222512 5 C px 281 8.196147 10 C py
136 7.540661 5 C py 135 -6.182954 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182038D+00
MO Center= 2.7D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.317646 3 C s 135 7.061164 5 C px
136 6.959866 5 C py 80 -6.827624 3 C s
134 -6.571303 5 C s 163 -6.440678 6 C s
279 6.119306 10 C s 221 5.565654 8 C s
196 4.985073 7 C s 225 4.845137 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194520D+00
MO Center= 7.5D-01, -5.3D-02, 4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.173716 9 C s 134 8.379834 5 C s
76 -7.760767 3 C s 139 -7.239501 5 C px
135 -6.196684 5 C px 80 -5.551475 3 C s
51 -5.428460 2 C s 283 4.584993 10 C s
279 4.455132 10 C s 82 -3.840868 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199058D+00
MO Center= 6.0D-01, 4.8D-01, 2.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.504019 10 C s 136 7.834747 5 C py
254 7.647409 9 C s 192 -7.521526 7 C s
134 -7.180176 5 C s 138 -7.208624 5 C s
164 7.209418 6 C px 139 -6.612870 5 C px
80 -6.293962 3 C s 135 -6.115570 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224910D+00
MO Center= 1.1D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.614601 9 C s 80 5.386565 3 C s
76 -4.371977 3 C s 225 -4.378099 8 C s
196 -4.225171 7 C s 136 -3.153583 5 C py
109 3.102024 4 O s 138 2.950447 5 C s
284 2.954640 10 C px 51 -2.770850 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235886D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.914093 6 C s 279 -4.654187 10 C s
80 -2.278459 3 C s 136 -2.219305 5 C py
82 2.205795 3 C py 192 -2.151670 7 C s
81 2.071956 3 C px 51 2.000493 2 C s
221 -1.846150 8 C s 281 -1.815237 10 C py
Vector 167 Occ=0.000000D+00 E= 1.242983D+00
MO Center= 2.9D-01, 4.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.559102 5 C s 163 -13.445804 6 C s
192 13.476186 7 C s 279 -11.302903 10 C s
250 10.601088 9 C s 135 9.349867 5 C px
221 -8.588816 8 C s 281 -7.672447 10 C py
252 6.161641 9 C py 164 -6.008144 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252049D+00
MO Center= 1.5D-01, 2.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.035063 6 C s 167 9.741430 6 C s
134 -9.672284 5 C s 51 -8.057862 2 C s
139 -7.969799 5 C px 221 7.528189 8 C s
47 -7.424316 2 C s 168 7.383599 6 C px
80 -6.532268 3 C s 254 6.476625 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263142D+00
MO Center= -5.1D-01, 3.7D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.928212 5 C px 80 6.114989 3 C s
279 4.899342 10 C s 284 4.910852 10 C px
134 -4.867400 5 C s 250 -4.693592 9 C s
254 -4.573232 9 C s 167 -4.514359 6 C s
285 -4.163730 10 C py 255 3.861261 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277271D+00
MO Center= 6.4D-01, 3.5D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.118813 10 C s 76 -10.853227 3 C s
135 -10.614505 5 C px 51 -9.041250 2 C s
221 7.548533 8 C s 139 -6.952895 5 C px
254 6.606618 9 C s 77 -6.114752 3 C px
82 -5.738850 3 C py 167 5.279615 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289250D+00
MO Center= -8.3D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.240472 10 C s 134 -15.109686 5 C s
250 -12.070780 9 C s 221 9.835589 8 C s
163 9.230016 6 C s 192 -8.960317 7 C s
281 8.068347 10 C py 135 -8.026303 5 C px
196 6.726273 7 C s 251 5.317100 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297352D+00
MO Center= -1.0D+00, 3.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.743552 2 C s 105 -5.744659 4 O s
134 -5.467304 5 C s 51 -4.913228 2 C s
78 4.561972 3 C py 80 3.645662 3 C s
254 -3.168040 9 C s 192 -3.010566 7 C s
76 -2.945067 3 C s 6 -2.790204 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315210D+00
MO Center= 1.8D-01, 2.8D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.858834 2 C s 225 -10.343819 8 C s
47 9.731480 2 C s 279 -6.826110 10 C s
76 -6.184050 3 C s 81 6.036267 3 C px
136 -5.319282 5 C py 80 4.941355 3 C s
78 4.774862 3 C py 254 -4.443036 9 C s
Vector 174 Occ=0.000000D+00 E= 1.315629D+00
MO Center= 6.1D-01, 6.4D-01, 5.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.391274 9 C s 76 10.719173 3 C s
167 -9.061275 6 C s 279 8.833353 10 C s
51 8.359360 2 C s 284 7.614074 10 C px
196 7.552643 7 C s 134 -6.894835 5 C s
138 -6.569917 5 C s 227 6.148111 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335183D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.978396 10 C s 51 3.939549 2 C s
192 -3.835409 7 C s 80 -3.624818 3 C s
283 -3.038218 10 C s 196 -2.877414 7 C s
47 2.846986 2 C s 284 -2.818648 10 C px
140 2.804075 5 C py 168 2.766580 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347225D+00
MO Center= 8.9D-01, 1.2D+00, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.297264 7 C s 279 -10.500426 10 C s
76 8.795080 3 C s 164 -7.822023 6 C px
135 7.721949 5 C px 134 -6.949210 5 C s
225 -6.950462 8 C s 196 -6.669872 7 C s
80 6.452840 3 C s 163 -5.420783 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358915D+00
MO Center= 9.0D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.439100 5 C s 250 -8.300334 9 C s
227 6.797511 8 C py 167 -6.432205 6 C s
80 -6.140313 3 C s 197 -6.024114 7 C px
168 -5.774963 6 C px 254 5.696036 9 C s
223 -5.032942 8 C py 138 -4.724242 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365778D+00
MO Center= 5.7D-01, 3.7D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.418680 7 C s 279 -7.392765 10 C s
227 7.284143 8 C py 167 -7.085618 6 C s
251 -6.182668 9 C px 255 6.209914 9 C px
168 -5.635543 6 C px 223 -5.627569 8 C py
47 -5.252301 2 C s 105 4.804269 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384354D+00
MO Center= 2.6D-01, 5.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.858078 3 C s 51 -13.085021 2 C s
225 11.831451 8 C s 134 -11.280381 5 C s
135 9.791759 5 C px 168 -9.046605 6 C px
163 -8.816071 6 C s 77 8.088231 3 C px
221 6.335777 8 C s 192 -5.658002 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396345D+00
MO Center= -4.2D-01, 6.5D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.672688 2 C s 82 4.915568 3 C py
250 -4.774218 9 C s 280 4.726149 10 C px
163 4.667117 6 C s 78 4.129697 3 C py
135 -4.059822 5 C px 136 -3.923721 5 C py
221 3.452685 8 C s 134 3.414559 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401894D+00
MO Center= -2.4D-01, 6.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.338445 3 C s 254 6.050795 9 C s
196 -5.753697 7 C s 81 -5.572294 3 C px
136 -5.489846 5 C py 47 5.459427 2 C s
51 -5.412146 2 C s 167 5.234162 6 C s
163 4.605085 6 C s 78 4.054928 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419943D+00
MO Center= 3.9D-01, 8.6D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.981556 2 C s 192 -5.505486 7 C s
134 -5.268227 5 C s 77 3.130259 3 C px
135 2.925410 5 C px 225 2.811111 8 C s
138 2.596871 5 C s 283 -2.485732 10 C s
254 -2.466655 9 C s 6 -2.438660 1 Cl s
Vector 183 Occ=0.000000D+00 E= 1.439295D+00
MO Center= 1.1D+00, 7.9D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.587447 9 C s 280 -7.426200 10 C px
251 -6.299054 9 C px 196 5.277272 7 C s
279 -4.912455 10 C s 225 -4.644882 8 C s
136 4.116668 5 C py 138 -3.569564 5 C s
168 -3.448983 6 C px 283 3.300651 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456333D+00
MO Center= 6.7D-01, 4.0D-01, -3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.292646 5 C s 279 -10.406750 10 C s
163 -9.238869 6 C s 105 -8.995969 4 O s
76 8.421835 3 C s 168 -5.009227 6 C px
283 4.863719 10 C s 280 -4.710496 10 C px
80 -4.634096 3 C s 221 4.595408 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464708D+00
MO Center= -5.2D-02, -1.6D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.260827 3 C s 254 -7.952399 9 C s
250 7.448789 9 C s 284 7.292330 10 C px
192 6.287238 7 C s 280 -6.018254 10 C px
225 -5.548987 8 C s 255 5.443624 9 C px
139 5.091568 5 C px 283 4.897559 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470026D+00
MO Center= 1.0D+00, 1.6D-01, -2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.615859 10 C s 134 -10.577453 5 C s
254 -8.206443 9 C s 225 7.033055 8 C s
80 6.582803 3 C s 139 6.173627 5 C px
163 -6.082591 6 C s 283 -5.437004 10 C s
192 4.873616 7 C s 138 4.652956 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485678D+00
MO Center= 9.8D-01, 5.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.881935 10 C s 225 7.316896 8 C s
250 -6.630620 9 C s 134 -6.276765 5 C s
136 5.196088 5 C py 283 -5.078606 10 C s
76 -4.750697 3 C s 256 -4.650156 9 C py
51 4.554128 2 C s 196 -4.298172 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498459D+00
MO Center= 1.1D+00, 1.2D-01, -8.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.695651 7 C s 225 -7.469089 8 C s
76 6.875805 3 C s 250 -6.334391 9 C s
284 6.125844 10 C px 51 5.496167 2 C s
105 4.892426 4 O s 77 4.726841 3 C px
279 4.163241 10 C s 254 -4.091681 9 C s
Vector 189 Occ=0.000000D+00 E= 1.504741D+00
MO Center= 9.5D-01, -3.5D-01, -4.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.175458 10 C s 250 -8.675299 9 C s
80 -7.310677 3 C s 134 -7.303437 5 C s
192 7.084924 7 C s 76 6.141596 3 C s
275 -4.702352 10 C s 254 4.478537 9 C s
138 -4.143668 5 C s 47 3.999809 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509348D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.566621 9 C s 192 -7.757723 7 C s
221 -6.187799 8 C s 223 5.303838 8 C py
279 4.228643 10 C s 252 4.177147 9 C py
134 3.360887 5 C s 196 3.188371 7 C s
227 -2.958395 8 C py 283 -2.630867 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516233D+00
MO Center= 1.2D+00, 1.6D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.177332 5 C s 250 -10.925844 9 C s
80 -9.640400 3 C s 139 -8.284232 5 C px
254 8.121572 9 C s 280 7.904235 10 C px
279 6.364013 10 C s 251 6.134692 9 C px
285 4.645452 10 C py 76 -4.620041 3 C s
Vector 192 Occ=0.000000D+00 E= 1.525438D+00
MO Center= 1.3D+00, 5.2D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.512428 9 C s 221 -11.756511 8 C s
163 10.269194 6 C s 252 8.151850 9 C py
136 -7.731968 5 C py 223 7.445373 8 C py
76 7.082830 3 C s 227 -7.084773 8 C py
283 -6.856490 10 C s 255 -6.687623 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545083D+00
MO Center= 1.9D+00, 1.3D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.589871 8 C s 250 6.988250 9 C s
139 6.634211 5 C px 134 -6.293306 5 C s
167 -5.844293 6 C s 51 5.046543 2 C s
221 -4.903826 8 C s 227 3.895867 8 C py
223 -3.707038 8 C py 80 3.668216 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547213D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.343702 5 C s 192 -7.858383 7 C s
80 6.206111 3 C s 163 -6.035160 6 C s
255 5.912043 9 C px 225 -4.727664 8 C s
221 4.697715 8 C s 51 -4.303436 2 C s
283 4.134234 10 C s 222 -3.773808 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561986D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.388581 5 C py 163 -6.895852 6 C s
165 6.347830 6 C py 164 6.241663 6 C px
135 6.184138 5 C px 196 6.152856 7 C s
134 5.998386 5 C s 51 5.818474 2 C s
167 -5.840724 6 C s 105 5.655921 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574856D+00
MO Center= 1.3D+00, 3.5D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.819884 10 C s 221 6.613090 8 C s
136 6.544802 5 C py 192 -6.118411 7 C s
250 -5.689741 9 C s 252 -4.393244 9 C py
164 3.790260 6 C px 223 -3.641819 8 C py
281 3.409687 10 C py 255 3.232011 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581210D+00
MO Center= 1.3D+00, 5.7D-02, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.601036 8 C s 80 -9.161750 3 C s
254 7.601576 9 C s 138 -6.852274 5 C s
169 -6.399936 6 C py 196 6.149562 7 C s
192 -5.281978 7 C s 197 -4.957994 7 C px
139 -4.908951 5 C px 285 4.571143 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599529D+00
MO Center= -5.2D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.259931 2 C s 283 -7.114916 10 C s
225 6.439252 8 C s 254 -6.377862 9 C s
196 6.038687 7 C s 250 -5.359505 9 C s
136 -5.329943 5 C py 280 5.108836 10 C px
227 -4.851040 8 C py 221 -4.746945 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626857D+00
MO Center= 1.3D-01, 4.5D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.988475 5 C py 279 9.166098 10 C s
163 -8.257110 6 C s 192 7.521907 7 C s
281 6.829851 10 C py 168 -6.689091 6 C px
196 6.564809 7 C s 76 6.318718 3 C s
165 5.304174 6 C py 78 -4.589704 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635609D+00
MO Center= 1.1D+00, 4.4D-01, -9.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.689750 7 C s 134 13.154467 5 C s
279 -11.478362 10 C s 163 -10.418716 6 C s
221 -10.025731 8 C s 250 9.904299 9 C s
47 -6.736227 2 C s 281 -4.934850 10 C py
222 4.511454 8 C px 252 4.447046 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656066D+00
MO Center= 9.3D-02, 6.1D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.078144 8 C s 47 8.861176 2 C s
163 -6.786615 6 C s 168 -6.506602 6 C px
51 -5.870950 2 C s 134 5.222043 5 C s
165 4.894237 6 C py 136 4.789664 5 C py
135 4.041395 5 C px 43 -4.005753 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675549D+00
MO Center= -1.8D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.770731 2 C s 80 -16.538681 3 C s
134 16.439700 5 C s 279 -15.241281 10 C s
254 11.748326 9 C s 76 -11.037949 3 C s
47 9.574220 2 C s 138 -8.400769 5 C s
163 -8.400390 6 C s 284 -7.069835 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688279D+00
MO Center= 1.4D+00, 3.9D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.466021 8 C s 196 -15.731643 7 C s
221 -11.792200 8 C s 138 8.258897 5 C s
192 7.948313 7 C s 283 -7.637874 10 C s
226 -7.189509 8 C px 134 -6.568173 5 C s
250 6.202140 9 C s 284 -5.721990 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695655D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.900884 8 C s 221 -17.414295 8 C s
192 16.181802 7 C s 250 14.695738 9 C s
196 -14.563663 7 C s 279 -12.625764 10 C s
138 11.031186 5 C s 283 -9.902859 10 C s
51 -9.241564 2 C s 163 -9.209919 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704145D+00
MO Center= 1.1D+00, 8.3D-01, 1.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.533562 9 C s 163 18.887108 6 C s
51 18.339501 2 C s 139 14.276888 5 C px
192 -12.475838 7 C s 196 11.456906 7 C s
225 10.805484 8 C s 140 -10.101586 5 C py
283 -9.741503 10 C s 167 -9.508118 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708677D+00
MO Center= 8.4D-01, -5.9D-01, 4.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.594171 7 C s 279 -16.885123 10 C s
51 -14.062731 2 C s 250 13.017073 9 C s
134 9.631011 5 C s 254 -8.371884 9 C s
163 -8.218843 6 C s 140 -7.798362 5 C py
168 -7.122363 6 C px 221 -5.992944 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746608D+00
MO Center= 9.5D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.883216 7 C s 76 7.822699 3 C s
134 -7.853423 5 C s 138 -6.833281 5 C s
47 -6.625331 2 C s 163 6.322489 6 C s
72 -4.309761 3 C s 225 -4.181428 8 C s
80 -4.052713 3 C s 105 4.055958 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779977D+00
MO Center= 6.6D-01, 5.1D-01, 8.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.732756 2 C s 80 4.686987 3 C s
135 4.037609 5 C px 138 3.773150 5 C s
225 3.734762 8 C s 76 3.307754 3 C s
254 -2.824858 9 C s 285 -2.632419 10 C py
51 -2.545475 2 C s 78 2.527477 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815339D+00
MO Center= -7.3D-01, 3.2D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.928773 2 C s 51 -9.853301 2 C s
168 -7.277004 6 C px 135 5.836873 5 C px
77 5.751536 3 C px 80 5.079321 3 C s
134 -4.841591 5 C s 140 -4.683564 5 C py
225 4.609840 8 C s 255 4.517557 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852123D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.990607 6 C px 227 -8.386911 8 C py
167 7.754032 6 C s 197 7.296760 7 C px
134 -6.293550 5 C s 255 -5.794972 9 C px
51 5.302720 2 C s 165 -5.235006 6 C py
140 5.100889 5 C py 136 -5.054449 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870738D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.674517 5 C s 250 7.453960 9 C s
279 -7.236966 10 C s 163 -6.381169 6 C s
281 -5.043492 10 C py 76 -4.526578 3 C s
6 3.746284 1 Cl s 330 3.418476 14 H s
221 -3.051615 8 C s 168 2.769512 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894950D+00
MO Center= 1.9D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.409145 1 Cl s 227 5.907615 8 C py
197 -4.587911 7 C px 283 4.576712 10 C s
255 4.462715 9 C px 47 -3.889728 2 C s
284 3.708434 10 C px 168 -3.684293 6 C px
167 -3.307858 6 C s 169 -3.249342 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919891D+00
MO Center= -7.3D-01, -1.3D-01, -7.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.117444 1 Cl s 225 -4.371882 8 C s
47 -3.683246 2 C s 22 -3.408751 1 Cl s
37 -3.255976 1 Cl dzz 139 -3.161492 5 C px
32 -3.115820 1 Cl dxx 35 -3.107625 1 Cl dyy
135 -2.829853 5 C px 167 2.483839 6 C s
Vector 214 Occ=0.000000D+00 E= 1.947440D+00
MO Center= 4.6D-01, 6.8D-01, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.460099 6 C s 227 -4.160946 8 C py
197 3.988071 7 C px 284 -3.371224 10 C px
255 -3.287707 9 C px 283 -3.243850 10 C s
340 3.209372 15 H s 51 -3.178402 2 C s
169 3.166564 6 C py 138 2.972639 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970269D+00
MO Center= -5.9D-01, 4.0D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.211811 1 Cl s 279 7.191183 10 C s
250 -4.491511 9 C s 136 4.405798 5 C py
281 3.000873 10 C py 135 -2.806782 5 C px
47 -2.694843 2 C s 35 -2.228360 1 Cl dyy
254 2.232868 9 C s 22 -2.210431 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.053995D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.982611 2 C s 6 -6.167712 1 Cl s
43 -4.598571 2 C s 90 3.853518 3 C dxx
105 -3.609014 4 O s 72 2.873609 3 C s
64 -2.797559 2 C dyy 148 -2.726274 5 C dxx
22 2.648896 1 Cl s 66 -2.657010 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127057D+00
MO Center= 2.3D+00, -2.1D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.210941 8 C s 223 -4.265375 8 C py
135 4.231612 5 C px 251 -3.948097 9 C px
280 -3.274500 10 C px 136 3.185353 5 C py
279 -3.192369 10 C s 294 3.189630 10 C dxy
252 -3.039178 9 C py 165 2.918672 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151258D+00
MO Center= 2.0D+00, 1.8D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.833322 9 C s 279 -4.846118 10 C s
265 4.302185 9 C dxy 294 3.683968 10 C dxy
236 3.596018 8 C dxy 51 3.577999 2 C s
223 3.073623 8 C py 254 2.414437 9 C s
136 -2.385918 5 C py 196 -2.270157 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188690D+00
MO Center= 5.9D-01, 1.2D+00, -2.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.917295 7 C s 134 -3.190232 5 C s
207 -3.012448 7 C dxy 135 2.854597 5 C px
51 2.790785 2 C s 225 -2.580856 8 C s
151 -2.536014 5 C dyy 164 -2.486887 6 C px
238 -2.091787 8 C dyy 178 -2.028668 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.200771D+00
MO Center= 8.5D-01, 9.3D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.280907 8 C dyy 265 -4.630380 9 C dxy
207 4.025355 7 C dxy 279 4.017746 10 C s
178 3.932805 6 C dxy 294 -3.723496 10 C dxy
136 3.429026 5 C py 206 -3.288021 7 C dxx
130 -3.187667 5 C s 246 -3.086938 9 C s
Vector 221 Occ=0.000000D+00 E= 2.239773D+00
MO Center= 3.1D-01, 7.1D-01, 7.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.686069 3 C s 275 -5.393804 10 C s
134 -5.051231 5 C s 151 4.730407 5 C dyy
177 -4.519652 6 C dxx 149 -4.146768 5 C dxy
130 4.123257 5 C s 296 -3.599501 10 C dyy
196 -3.528582 7 C s 188 3.416694 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295342D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.689904 16 H s 149 4.284989 5 C dxy
246 4.024948 9 C s 91 4.004660 3 C dxy
293 -3.917815 10 C dxx 296 -3.933237 10 C dyy
76 3.569215 3 C s 148 3.559927 5 C dxx
275 -3.541300 10 C s 267 3.419719 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396455D+00
MO Center= 3.3D-01, 3.7D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.338509 10 C dxy 350 -6.337286 16 H s
178 -5.033638 6 C dxy 148 -4.945745 5 C dxx
254 -4.725014 9 C s 296 4.642586 10 C dyy
284 4.507170 10 C px 320 -4.158995 13 H s
225 -4.040683 8 C s 151 4.001648 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423573D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.641117 9 C s 51 -2.163256 2 C s
196 2.152764 7 C s 320 1.826675 13 H s
330 -1.819282 14 H s 235 1.804933 8 C dxx
17 1.648394 1 Cl py 77 -1.651794 3 C px
148 1.654332 5 C dxx 178 1.580555 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455683D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.381246 7 C s 225 -2.301707 8 C s
140 -2.182905 5 C py 47 2.153196 2 C s
284 2.105863 10 C px 255 2.082760 9 C px
178 -1.872172 6 C dxy 283 1.810083 10 C s
51 -1.777164 2 C s 320 -1.724635 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471493D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.665488 15 H s 265 10.040478 9 C dxy
350 -8.532924 16 H s 294 8.201760 10 C dxy
267 -7.925475 9 C dyy 250 6.773129 9 C s
296 6.715751 10 C dyy 330 -6.514614 14 H s
235 6.292779 8 C dxx 246 -6.190050 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517151D+00
MO Center= -2.2D+00, -1.5D+00, -4.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.505989 3 C s 51 5.396950 2 C s
134 3.942358 5 C s 225 -2.931093 8 C s
81 2.456391 3 C px 47 2.205632 2 C s
168 2.111113 6 C px 82 2.071444 3 C py
196 -1.738415 7 C s 139 1.622682 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552402D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.715655 3 C s 284 6.495477 10 C px
283 4.459994 10 C s 225 -4.414289 8 C s
254 -4.387177 9 C s 168 -4.288174 6 C px
279 4.068173 10 C s 255 4.046491 9 C px
196 3.790673 7 C s 47 -3.685049 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564620D+00
MO Center= -2.1D+00, -1.6D+00, -5.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.920791 2 C s 50 -1.719013 2 C pz
151 1.479338 5 C dyy 265 1.417816 9 C dxy
294 1.303947 10 C dxy 16 -1.245933 1 Cl px
105 1.223495 4 O s 78 1.211584 3 C py
225 1.186655 8 C s 17 -1.162558 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636389D+00
MO Center= -1.6D+00, -5.1D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.407245 2 C s 149 -3.685248 5 C dxy
196 -3.182724 7 C s 250 -3.188826 9 C s
91 -3.083848 3 C dxy 81 2.964580 3 C px
82 2.969368 3 C py 134 2.508807 5 C s
296 -2.477084 10 C dyy 168 2.378223 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647618D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.696340 3 C s 284 3.936367 10 C px
51 -3.878751 2 C s 105 3.851838 4 O s
254 -3.812003 9 C s 255 3.506061 9 C px
285 -3.103442 10 C py 227 2.657668 8 C py
283 2.647161 10 C s 78 -2.590637 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675414D+00
MO Center= -1.4D+00, -3.4D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.140277 10 C s 196 4.234352 7 C s
149 -4.016042 5 C dxy 51 3.621409 2 C s
91 -3.590746 3 C dxy 138 -3.463903 5 C s
296 -3.365234 10 C dyy 250 -3.308061 9 C s
350 3.293344 16 H s 275 -3.253430 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732533D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604024 4 O s 78 -5.646848 3 C py
107 -4.476908 4 O py 47 -4.395604 2 C s
134 -4.384140 5 C s 51 -3.998668 2 C s
91 3.668740 3 C dxy 109 3.616146 4 O s
77 3.355221 3 C px 72 -3.143875 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801829D+00
MO Center= -1.0D+00, -8.3D-01, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.980794 1 Cl s 105 -3.226195 4 O s
225 2.743579 8 C s 51 -2.696041 2 C s
134 2.565169 5 C s 196 -2.043008 7 C s
279 -1.599729 10 C s 78 1.572791 3 C py
22 1.481661 1 Cl s 138 1.418402 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819342D+00
MO Center= 8.5D-01, -8.0D-02, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.177208 1 Cl s 51 -3.144376 2 C s
80 2.594761 3 C s 138 2.198704 5 C s
250 2.070367 9 C s 139 2.023533 5 C px
47 -1.922962 2 C s 254 -1.869845 9 C s
196 -1.780824 7 C s 279 -1.666427 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916098D+00
MO Center= -1.9D-01, -4.2D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.993548 3 C s 47 3.044044 2 C s
300 -2.847005 11 H s 196 -2.685555 7 C s
285 -2.559213 10 C py 76 -2.265945 3 C s
256 2.165486 9 C py 284 2.027495 10 C px
138 1.871407 5 C s 255 1.862491 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964910D+00
MO Center= 2.2D+00, 2.4D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.151752 8 C pz 279 0.976634 10 C s
216 -0.880125 8 C pz 196 -0.865208 7 C s
352 -0.858347 16 H s 302 0.841407 11 H s
76 -0.825747 3 C s 278 -0.761904 10 C pz
135 -0.753510 5 C px 168 0.703529 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972408D+00
MO Center= 1.9D+00, 5.5D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.381333 2 C s 139 2.645089 5 C px
254 -2.479631 9 C s 82 2.078087 3 C py
81 1.730756 3 C px 279 -1.669827 10 C s
283 -1.650708 10 C s 135 1.381652 5 C px
83 -1.360296 3 C pz 227 -1.317672 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986807D+00
MO Center= -2.0D-01, -3.8D-01, 5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.264086 9 C s 51 4.053413 2 C s
310 3.938503 12 H s 80 -3.453086 3 C s
340 3.339319 15 H s 134 2.694567 5 C s
77 -2.531913 3 C px 284 -2.235733 10 C px
48 2.103778 2 C px 135 -2.092606 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011651D+00
MO Center= 1.7D+00, 6.6D-02, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872958 2 C s 254 -3.700495 9 C s
340 -3.120171 15 H s 330 -2.599313 14 H s
310 2.502365 12 H s 196 2.371498 7 C s
139 2.308840 5 C px 250 -2.020583 9 C s
252 -1.974550 9 C py 167 -1.717599 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034804D+00
MO Center= 6.9D-01, 2.5D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.023852 2 C s 310 -2.497233 12 H s
81 1.962740 3 C px 139 1.623922 5 C px
163 1.534706 6 C s 43 1.386901 2 C s
135 -1.388113 5 C px 168 1.364651 6 C px
254 -1.217943 9 C s 83 -1.198361 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060554D+00
MO Center= 9.5D-02, -2.0D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.192416 2 C s 300 -3.897782 11 H s
76 -3.293641 3 C s 78 2.572127 3 C py
163 2.385129 6 C s 135 -2.132041 5 C px
48 1.827822 2 C px 350 1.736297 16 H s
136 -1.485643 5 C py 77 -1.454356 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091804D+00
MO Center= -9.0D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.605892 2 C s 279 2.495070 10 C s
47 -2.297547 2 C s 196 -2.071517 7 C s
134 -1.908359 5 C s 76 1.759506 3 C s
250 -1.754363 9 C s 78 -1.614795 3 C py
310 1.523390 12 H s 254 1.177193 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134301D+00
MO Center= 6.7D-01, 9.6D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.814296 13 H s 350 -4.210625 16 H s
163 3.836290 6 C s 281 -3.363888 10 C py
159 -3.210470 6 C s 279 -3.148241 10 C s
196 3.078432 7 C s 250 3.043039 9 C s
165 -2.712755 6 C py 192 -2.521628 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149637D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.634902 14 H s 134 3.610779 5 C s
225 3.365957 8 C s 51 3.178967 2 C s
283 -3.184248 10 C s 76 -2.997726 3 C s
222 -3.010565 8 C px 163 -2.634358 6 C s
47 2.556136 2 C s 221 2.358510 8 C s
Vector 246 Occ=0.000000D+00 E= 3.195919D+00
MO Center= 1.2D+00, 1.4D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.066869 2 C s 167 -3.875068 6 C s
135 3.728855 5 C px 47 3.547888 2 C s
221 3.477960 8 C s 139 3.422142 5 C px
254 -3.433636 9 C s 279 -3.187540 10 C s
196 3.154827 7 C s 105 -3.054201 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228286D+00
MO Center= 4.6D-01, 3.1D-01, 8.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.563693 3 C s 225 2.487745 8 C s
284 -2.423648 10 C px 167 1.868582 6 C s
81 -1.834161 3 C px 283 -1.795967 10 C s
149 1.648595 5 C dxy 227 -1.598199 8 C py
255 -1.525617 9 C px 80 -1.502347 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248081D+00
MO Center= 1.2D+00, 2.4D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.990741 2 C s 47 1.816045 2 C s
300 -1.629432 11 H s 284 -1.485062 10 C px
221 1.430412 8 C s 196 -1.400044 7 C s
168 1.240043 6 C px 80 -1.177093 3 C s
197 1.067995 7 C px 255 -1.008055 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270928D+00
MO Center= 6.9D-01, 6.3D-01, 5.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.505098 6 C s 168 3.185555 6 C px
196 -3.081175 7 C s 254 2.902471 9 C s
105 -2.631284 4 O s 284 -2.590248 10 C px
140 2.320997 5 C py 350 -2.109176 16 H s
296 1.909156 10 C dyy 255 -1.869125 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279938D+00
MO Center= 1.6D+00, 6.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.305517 6 C px 196 -2.186247 7 C s
51 1.752216 2 C s 254 1.602069 9 C s
140 1.332654 5 C py 167 1.291088 6 C s
284 -1.195972 10 C px 197 1.159472 7 C px
300 -1.059900 11 H s 255 -1.042993 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303438D+00
MO Center= 4.4D-02, 7.1D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.365355 4 O s 80 2.703801 3 C s
167 -2.698520 6 C s 279 2.436211 10 C s
254 -2.422819 9 C s 140 -2.324274 5 C py
168 -2.317651 6 C px 221 2.195789 8 C s
109 -2.042328 4 O s 250 -2.012810 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336321D+00
MO Center= -3.9D-01, -1.1D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.799814 2 C s 310 2.625646 12 H s
51 2.595145 2 C s 225 2.294045 8 C s
48 2.278417 2 C px 139 2.063648 5 C px
167 -1.958749 6 C s 300 -1.700123 11 H s
82 1.594557 3 C py 254 -1.512570 9 C s
Vector 253 Occ=0.000000D+00 E= 3.340147D+00
MO Center= 1.9D-01, 3.6D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.047925 4 O s 80 5.713139 3 C s
134 -3.273762 5 C s 284 3.002075 10 C px
254 -2.815954 9 C s 250 2.692176 9 C s
225 -2.584892 8 C s 47 -2.436754 2 C s
78 -2.210318 3 C py 255 2.213386 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364863D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.321017 4 O s 51 4.503249 2 C s
134 3.879625 5 C s 279 -3.699084 10 C s
80 3.386092 3 C s 221 -3.005572 8 C s
163 -2.462015 6 C s 252 2.424891 9 C py
250 2.393962 9 C s 281 -2.306293 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383794D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.810727 5 C s 221 -6.559707 8 C s
279 -6.311031 10 C s 250 6.045643 9 C s
225 4.814204 8 C s 163 -4.669236 6 C s
281 -4.156257 10 C py 252 3.630435 9 C py
283 -3.285573 10 C s 135 3.135484 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419398D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.433820 9 C s 105 -3.286300 4 O s
320 2.308574 13 H s 47 2.205126 2 C s
164 2.208750 6 C px 78 2.144050 3 C py
280 -2.016351 10 C px 300 -1.905844 11 H s
279 -1.890488 10 C s 169 -1.763466 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437702D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.535847 5 C s 300 -3.143229 11 H s
47 -2.979461 2 C s 43 2.491800 2 C s
225 2.198815 8 C s 51 -2.076514 2 C s
62 -1.921239 2 C dxy 105 -1.889176 4 O s
310 -1.730881 12 H s 281 -1.703781 10 C py
Vector 258 Occ=0.000000D+00 E= 3.462773D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.107367 9 C s 76 -2.292701 3 C s
134 1.818003 5 C s 80 -1.806842 3 C s
283 -1.526830 10 C s 285 1.439605 10 C py
139 -1.365772 5 C px 256 -1.281029 9 C py
246 -1.272141 9 C s 284 -1.212204 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467609D+00
MO Center= 1.8D+00, 1.5D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.495967 9 C s 196 2.173030 7 C s
139 -1.895776 5 C px 80 -1.838845 3 C s
135 -1.770836 5 C px 246 -1.744698 9 C s
138 -1.701580 5 C s 136 1.530904 5 C py
76 -1.389227 3 C s 330 -1.395983 14 H s
Vector 260 Occ=0.000000D+00 E= 3.484006D+00
MO Center= 1.1D+00, 2.0D-01, -3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.903438 5 C px 255 1.838256 9 C px
167 -1.622842 6 C s 139 1.556618 5 C px
226 -1.526127 8 C px 196 -1.448042 7 C s
264 1.371057 9 C dxx 80 1.344467 3 C s
281 -1.342219 10 C py 227 1.305518 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489776D+00
MO Center= 1.1D+00, 4.6D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.664507 8 C s 51 2.351739 2 C s
134 -2.322319 5 C s 105 -1.739257 4 O s
225 -1.637781 8 C s 340 -1.477847 15 H s
47 1.361566 2 C s 78 1.220432 3 C py
279 1.144725 10 C s 22 -1.059612 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499583D+00
MO Center= -6.7D-01, -5.1D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.086698 5 C s 250 3.393543 9 C s
51 -3.371637 2 C s 76 2.564335 3 C s
105 -2.463824 4 O s 135 2.434184 5 C px
225 2.438404 8 C s 163 -2.396374 6 C s
279 -2.257145 10 C s 281 -2.148406 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510004D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.099228 9 C s 51 2.307434 2 C s
47 2.119040 2 C s 76 -2.015809 3 C s
251 -1.638406 9 C px 330 -1.557424 14 H s
80 -1.533850 3 C s 164 1.450387 6 C px
246 -1.448079 9 C s 222 1.370403 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541606D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.241228 9 C s 163 -2.458834 6 C s
76 2.410795 3 C s 80 -2.365325 3 C s
225 2.092202 8 C s 284 -1.974631 10 C px
105 -1.902494 4 O s 279 -1.834049 10 C s
280 -1.558480 10 C px 136 1.267038 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558643D+00
MO Center= 1.2D+00, 4.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.624518 6 C s 250 -3.933384 9 C s
279 3.520219 10 C s 138 -2.857338 5 C s
281 2.557695 10 C py 225 -2.371540 8 C s
135 -2.237625 5 C px 192 -2.033011 7 C s
196 1.943310 7 C s 254 1.880872 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561177D+00
MO Center= 5.8D-01, 2.7D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.278702 5 C s 78 2.147239 3 C py
80 2.147814 3 C s 76 -2.122510 3 C s
279 -2.117558 10 C s 281 -1.949637 10 C py
136 -1.873758 5 C py 254 -1.588109 9 C s
285 -1.517642 10 C py 47 1.446461 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586722D+00
MO Center= 1.2D-01, 3.5D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.006094 5 C s 51 2.587246 2 C s
78 2.114770 3 C py 136 -1.726450 5 C py
275 -1.693846 10 C s 192 -1.581697 7 C s
350 1.338674 16 H s 296 -1.324491 10 C dyy
76 -1.313510 3 C s 62 1.276185 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599098D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.876046 8 C s 134 3.679962 5 C s
279 3.611120 10 C s 221 -3.539887 8 C s
192 -2.686874 7 C s 256 2.659461 9 C py
252 2.263107 9 C py 149 -2.090598 5 C dxy
285 -2.021543 10 C py 164 1.908266 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619946D+00
MO Center= 9.0D-01, 2.2D-01, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.427519 10 C s 134 -5.791271 5 C s
250 -4.934049 9 C s 275 -3.269155 10 C s
281 3.240381 10 C py 221 2.999506 8 C s
136 2.617492 5 C py 252 -2.478805 9 C py
340 -2.248453 15 H s 246 2.127394 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647599D+00
MO Center= 1.2D+00, 4.6D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.066157 3 C s 221 6.002847 8 C s
192 -4.838638 7 C s 168 -4.059814 6 C px
254 -3.958403 9 C s 340 -3.528488 15 H s
135 3.443624 5 C px 252 -3.405972 9 C py
136 3.371068 5 C py 139 3.065259 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659189D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.515203 2 C s 250 -1.438296 9 C s
79 -1.330690 3 C pz 94 1.308837 3 C dyz
167 -1.295716 6 C s 49 1.238393 2 C py
310 -1.182064 12 H s 81 1.153250 3 C px
284 1.151288 10 C px 64 1.133919 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663928D+00
MO Center= 4.5D-01, -1.5D-04, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.561206 10 C s 134 -4.203927 5 C s
250 -3.839623 9 C s 221 3.435231 8 C s
105 3.401769 4 O s 136 3.037511 5 C py
192 -2.910720 7 C s 254 -2.904976 9 C s
78 -2.617333 3 C py 139 2.413837 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671368D+00
MO Center= -2.9D-01, -2.6D-01, 4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.734508 9 C s 47 -5.863229 2 C s
279 -5.370693 10 C s 221 -4.247163 8 C s
51 4.152134 2 C s 192 4.149970 7 C s
80 -3.609125 3 C s 134 3.609249 5 C s
254 3.111036 9 C s 196 -2.888817 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678048D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.372661 9 C s 134 -5.259618 5 C s
80 5.006247 3 C s 139 4.171225 5 C px
138 3.310068 5 C s 225 3.232107 8 C s
163 2.744614 6 C s 192 -2.558870 7 C s
283 -2.566978 10 C s 164 -2.070214 6 C px
Vector 275 Occ=0.000000D+00 E= 3.694785D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.219586 3 C s 250 5.107259 9 C s
279 -4.175861 10 C s 135 4.068034 5 C px
221 -3.392915 8 C s 163 -3.025128 6 C s
51 -2.741983 2 C s 280 -2.752762 10 C px
251 -2.104073 9 C px 77 1.810614 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731039D+00
MO Center= 1.5D+00, 7.8D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.185423 10 C s 47 -3.698752 2 C s
136 3.021033 5 C py 80 -2.981271 3 C s
78 -2.604904 3 C py 134 -2.486986 5 C s
138 -2.442670 5 C s 192 -2.310125 7 C s
135 -1.831054 5 C px 281 1.837125 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735213D+00
MO Center= 1.0D+00, 5.2D-02, 3.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.469993 10 C s 136 5.055537 5 C py
134 -3.702562 5 C s 78 -3.305606 3 C py
105 2.878607 4 O s 47 -2.572235 2 C s
149 -2.310335 5 C dxy 163 -2.287618 6 C s
294 -1.684113 10 C dxy 91 -1.599386 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750980D+00
MO Center= 1.1D+00, 2.1D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -1.688230 10 C s 254 -1.649138 9 C s
136 -1.635637 5 C py 80 1.538907 3 C s
310 1.484837 12 H s 134 -1.399471 5 C s
139 1.390478 5 C px 44 1.199713 2 C px
300 -1.088792 11 H s 192 1.056173 7 C s
Vector 279 Occ=0.000000D+00 E= 3.769519D+00
MO Center= 3.8D-01, 1.2D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.046455 10 C s 250 -4.576296 9 C s
51 4.101766 2 C s 192 -4.066926 7 C s
136 3.497293 5 C py 138 -3.433708 5 C s
135 -3.162680 5 C px 196 2.991109 7 C s
80 -2.833652 3 C s 281 2.736199 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774065D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.982342 6 C s 192 -3.282427 7 C s
136 -2.128050 5 C py 221 2.003285 8 C s
134 -1.754892 5 C s 250 -1.404030 9 C s
51 1.288437 2 C s 94 -1.280871 3 C dyz
76 1.200879 3 C s 152 1.100804 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806241D+00
MO Center= 1.2D+00, 8.8D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.458954 7 C s 254 -3.651428 9 C s
196 2.991637 7 C s 221 -2.398511 8 C s
77 -2.343522 3 C px 163 -2.222262 6 C s
267 2.062152 9 C dyy 340 -2.069750 15 H s
135 -1.909239 5 C px 227 -1.916285 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818376D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.366132 7 C s 221 -4.134916 8 C s
279 -3.392089 10 C s 227 -2.960808 8 C py
250 2.955701 9 C s 255 -2.558053 9 C px
136 -2.506366 5 C py 196 2.491028 7 C s
76 -2.440275 3 C s 222 2.359203 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825795D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.439981 6 C s 192 -7.188438 7 C s
250 -5.824331 9 C s 134 -5.623513 5 C s
221 4.780696 8 C s 136 -4.197223 5 C py
279 3.567704 10 C s 165 -3.400886 6 C py
135 -3.381749 5 C px 254 2.753480 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848266D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.941848 5 C s 192 6.650329 7 C s
221 -5.406064 8 C s 163 -5.144961 6 C s
227 3.678692 8 C py 279 -3.594022 10 C s
194 -3.074566 7 C py 223 -2.995641 8 C py
281 -2.989043 10 C py 168 -2.697377 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868783D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.268340 7 C s 163 -9.344232 6 C s
279 -9.332078 10 C s 221 -8.401049 8 C s
134 8.010201 5 C s 250 7.175279 9 C s
135 6.048584 5 C px 281 -4.311644 10 C py
194 -3.612930 7 C py 222 3.280832 8 C px
Vector 286 Occ=0.000000D+00 E= 3.874998D+00
MO Center= 2.9D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.679827 7 C s 279 -8.311577 10 C s
51 7.322528 2 C s 250 6.755134 9 C s
225 -5.535471 8 C s 221 -5.478228 8 C s
163 -5.112696 6 C s 134 4.395173 5 C s
135 3.969292 5 C px 164 -3.377136 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915685D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.458817 3 C s 221 -4.466142 8 C s
135 4.128955 5 C px 254 -3.867914 9 C s
192 3.689427 7 C s 250 3.483623 9 C s
163 -3.035443 6 C s 279 -2.939985 10 C s
275 2.923820 10 C s 77 2.829843 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928232D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.630128 8 C s 163 -3.491221 6 C s
135 3.417757 5 C px 196 3.009362 7 C s
51 2.974497 2 C s 192 2.979047 7 C s
254 -2.812404 9 C s 76 2.746939 3 C s
279 -2.747342 10 C s 250 2.598393 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950933D+00
MO Center= 9.7D-01, 5.4D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.153810 7 C s 163 -4.102153 6 C s
254 -3.058218 9 C s 192 3.040095 7 C s
76 2.719727 3 C s 47 -2.394380 2 C s
225 -2.147817 8 C s 236 -2.129874 8 C dxy
340 2.036991 15 H s 105 2.024566 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000936D+00
MO Center= 6.5D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.636545 10 C dyy 350 -4.182740 16 H s
135 -3.752946 5 C px 149 3.210645 5 C dxy
225 -3.117190 8 C s 51 -3.064298 2 C s
340 2.826702 15 H s 265 2.706024 9 C dxy
91 2.679868 3 C dxy 267 -2.463080 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019779D+00
MO Center= 9.3D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.988022 8 C s 265 3.980568 9 C dxy
168 -3.944560 6 C px 196 3.958254 7 C s
279 -3.759388 10 C s 294 3.704227 10 C dxy
135 3.566369 5 C px 350 -3.519461 16 H s
340 3.292863 15 H s 134 2.924371 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056199D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.403080 3 C px 105 2.237271 4 O s
254 -2.203765 9 C s 167 -2.031390 6 C s
135 1.975439 5 C px 139 1.978404 5 C px
80 1.958323 3 C s 255 1.559683 9 C px
284 1.550059 10 C px 81 1.450391 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102708D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.824276 3 C s 192 2.967362 7 C s
294 -2.818784 10 C dxy 265 -2.182573 9 C dxy
51 -1.859153 2 C s 138 1.819148 5 C s
284 1.824663 10 C px 151 -1.806820 5 C dyy
163 -1.796856 6 C s 254 -1.783006 9 C s
Vector 294 Occ=0.000000D+00 E= 4.117018D+00
MO Center= 1.1D+00, 2.0D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.326646 9 C dxy 196 3.146627 7 C s
168 -2.530883 6 C px 254 -2.522608 9 C s
294 2.529526 10 C dxy 167 -2.280639 6 C s
284 2.141853 10 C px 178 -2.053501 6 C dxy
340 1.877858 15 H s 140 -1.851929 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124790D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.468532 8 C py 168 -3.950153 6 C px
283 3.939787 10 C s 136 3.688001 5 C py
294 -3.520090 10 C dxy 149 3.327950 5 C dxy
197 -3.314051 7 C px 255 3.300412 9 C px
284 3.093015 10 C px 51 -3.064602 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149872D+00
MO Center= 6.7D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.441080 9 C s 80 3.365080 3 C s
134 -2.995323 5 C s 76 2.840298 3 C s
51 -2.739342 2 C s 138 1.614981 5 C s
77 1.565750 3 C px 265 1.467176 9 C dxy
140 -1.440597 5 C py 284 1.370698 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158813D+00
MO Center= 2.0D+00, -4.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.783490 3 C s 76 1.737203 3 C s
254 -1.527995 9 C s 250 1.262459 9 C s
192 1.244704 7 C s 134 -1.198384 5 C s
51 -1.187435 2 C s 284 1.051475 10 C px
225 -1.007412 8 C s 163 -0.794628 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170846D+00
MO Center= 1.0D+00, 1.8D+00, 3.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.880871 3 C s 254 -1.817488 9 C s
192 1.339384 7 C s 168 -1.310950 6 C px
221 -1.306564 8 C s 76 1.297744 3 C s
51 -1.264755 2 C s 139 1.240800 5 C px
135 1.066239 5 C px 225 1.060528 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190527D+00
MO Center= -5.2D-01, -1.1D-01, 7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.697632 5 C s 279 -5.776410 10 C s
51 4.545429 2 C s 76 -3.875532 3 C s
163 -2.623051 6 C s 281 -2.329395 10 C py
275 2.261240 10 C s 192 2.158981 7 C s
130 -2.058134 5 C s 221 -1.756953 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222537D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.444170 5 C s 279 -3.408956 10 C s
76 -2.601455 3 C s 192 2.358152 7 C s
275 1.909891 10 C s 130 -1.768253 5 C s
221 -1.722595 8 C s 91 1.610743 3 C dxy
250 1.582475 9 C s 136 -1.457426 5 C py
Vector 301 Occ=0.000000D+00 E= 4.234991D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.916023 2 C s 196 -3.743144 7 C s
221 -3.667072 8 C s 330 -3.597968 14 H s
235 3.486433 8 C dxx 217 3.131422 8 C s
279 2.518657 10 C s 149 -2.490683 5 C dxy
225 2.145080 8 C s 267 -2.003914 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245753D+00
MO Center= 6.8D-01, -9.7D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.160219 8 C s 192 4.813676 7 C s
250 4.361979 9 C s 225 3.747952 8 C s
340 3.642917 15 H s 246 -3.505754 9 C s
267 -3.163949 9 C dyy 51 -2.984370 2 C s
279 -2.810391 10 C s 217 2.523294 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249020D+00
MO Center= 1.1D+00, 4.9D-01, -3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.501298 6 C s 149 3.257839 5 C dxy
254 -2.920077 9 C s 178 2.586968 6 C dxy
265 -2.584909 9 C dxy 80 2.502329 3 C s
320 2.489577 13 H s 136 -2.474328 5 C py
134 -2.398566 5 C s 180 -2.169789 6 C dyy
Vector 304 Occ=0.000000D+00 E= 4.272479D+00
MO Center= 7.0D-01, 8.0D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.463823 13 H s 163 3.069579 6 C s
180 -2.718632 6 C dyy 159 -2.651565 6 C s
148 2.521521 5 C dxx 51 2.474092 2 C s
76 -2.486163 3 C s 178 2.443597 6 C dxy
47 2.405785 2 C s 265 2.194994 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.290850D+00
MO Center= 9.0D-01, 1.8D-01, 5.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.459813 10 C s 134 7.975604 5 C s
250 6.050641 9 C s 163 -3.683481 6 C s
51 -3.599042 2 C s 130 -3.349889 5 C s
139 -2.957762 5 C px 296 2.796208 10 C dyy
148 -2.765287 5 C dxx 221 -2.596594 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332834D+00
MO Center= -8.6D-02, -5.1D-01, 6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.345893 10 C s 250 -3.915412 9 C s
47 2.682631 2 C s 221 2.613476 8 C s
51 2.549593 2 C s 254 2.474914 9 C s
275 -2.177970 10 C s 225 -2.126644 8 C s
296 -2.134306 10 C dyy 192 -2.063284 7 C s
Vector 307 Occ=0.000000D+00 E= 4.350372D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.099770 9 C s 279 -5.944547 10 C s
192 3.592232 7 C s 196 -3.399292 7 C s
148 3.218933 5 C dxx 221 -2.901145 8 C s
164 -2.803418 6 C px 320 2.545266 13 H s
168 2.499546 6 C px 251 -2.501830 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368005D+00
MO Center= 9.8D-01, 1.9D-01, 4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.481253 8 C s 250 5.993729 9 C s
279 -5.001551 10 C s 196 -4.851370 7 C s
350 -4.678372 16 H s 192 4.641733 7 C s
275 4.186556 10 C s 296 3.849805 10 C dyy
159 3.696176 6 C s 246 -3.684889 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423267D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.453190 8 C s 250 -4.786311 9 C s
223 -4.517691 8 C py 252 -4.212350 9 C py
283 3.057286 10 C s 225 -2.982690 8 C s
227 2.978470 8 C py 265 2.972887 9 C dxy
281 2.944979 10 C py 255 2.880146 9 C px
Vector 310 Occ=0.000000D+00 E= 4.486997D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.697852 9 C s 196 3.604276 7 C s
246 -3.367158 9 C s 238 2.827934 8 C dyy
275 2.827827 10 C s 264 -2.707561 9 C dxx
134 -2.629026 5 C s 254 -2.632003 9 C s
280 -2.494698 10 C px 217 2.314556 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520390D+00
MO Center= 1.4D+00, 5.1D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.166443 5 C py 280 -6.038541 10 C px
223 -4.984595 8 C py 227 4.969095 8 C py
163 -4.622240 6 C s 164 4.366245 6 C px
168 -4.314781 6 C px 251 -4.326371 9 C px
165 4.234788 6 C py 197 -3.869017 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547614D+00
MO Center= 1.4D+00, 2.9D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.473026 10 C dxy 350 -6.467257 16 H s
265 5.932202 9 C dxy 340 5.788225 15 H s
196 -5.002901 7 C s 279 4.906805 10 C s
254 4.497936 9 C s 296 4.409763 10 C dyy
192 4.272010 7 C s 250 -3.616290 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627739D+00
MO Center= 1.1D+00, 3.8D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.081975 5 C s 151 -5.564856 5 C dyy
340 5.219974 15 H s 246 -4.509773 9 C s
163 -4.267605 6 C s 267 -4.179707 9 C dyy
130 -4.137277 5 C s 275 4.060551 10 C s
178 3.980390 6 C dxy 293 3.906051 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709215D+00
MO Center= -1.9D+00, -1.5D+00, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.675136 1 Cl s 51 -6.389083 2 C s
5 6.128116 1 Cl s 32 -4.382236 1 Cl dxx
35 -4.345793 1 Cl dyy 37 -4.330975 1 Cl dzz
4 -3.581445 1 Cl s 26 -3.043556 1 Cl dxx
29 -3.050280 1 Cl dyy 31 -3.047942 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716818D+00
MO Center= 3.7D-01, 3.5D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.560142 3 C s 51 4.957553 2 C s
80 -4.668145 3 C s 178 3.995441 6 C dxy
320 3.886335 13 H s 330 -3.896982 14 H s
163 -3.762609 6 C s 148 3.736589 5 C dxx
254 3.746574 9 C s 225 -3.421505 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841947D+00
MO Center= 1.9D+00, -5.7D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.350982 5 C px 250 3.195011 9 C s
80 2.881612 3 C s 320 2.724258 13 H s
138 2.675799 5 C s 178 2.615451 6 C dxy
163 -2.260574 6 C s 254 -2.218108 9 C s
196 -1.914535 7 C s 225 1.797070 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864799D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.934619 2 C s 279 2.869144 10 C s
294 2.477571 10 C dxy 350 -2.368024 16 H s
167 -2.315881 6 C s 192 -2.180710 7 C s
330 2.141728 14 H s 163 2.008479 6 C s
22 -1.930290 1 Cl s 81 1.783216 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989798D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.717137 2 C s 134 -3.186970 5 C s
139 2.601905 5 C px 178 -2.600653 6 C dxy
151 2.446317 5 C dyy 254 -2.166654 9 C s
167 -2.065758 6 C s 225 2.047603 8 C s
279 1.972312 10 C s 221 1.854672 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111659D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.924052 5 C s 80 3.818010 3 C s
139 3.597431 5 C px 225 3.387262 8 C s
196 -3.286458 7 C s 254 -2.401964 9 C s
51 -2.132361 2 C s 131 -1.908623 5 C px
285 -1.578693 10 C py 169 1.434611 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210696D+00
MO Center= -1.5D+00, 2.4D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.345772 5 C px 83 -1.337120 3 C pz
51 1.250768 2 C s 91 1.173866 3 C dxy
80 1.159263 3 C s 53 1.099477 2 C py
81 1.061451 3 C px 104 1.044230 4 O pz
57 0.923945 2 C dxz 255 0.914727 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227047D+00
MO Center= 7.0D-01, 1.5D+00, -8.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.655716 8 C s 168 2.524434 6 C px
254 2.249110 9 C s 140 1.896568 5 C py
226 1.804679 8 C px 167 1.729927 6 C s
189 -1.365991 7 C px 80 -1.322230 3 C s
322 1.295278 13 H s 196 -1.191250 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242855D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.890636 5 C dxy 267 1.803266 9 C dyy
350 1.577932 16 H s 161 1.451858 6 C py
217 -1.435448 8 C s 132 1.403498 5 C py
218 1.368293 8 C px 246 1.354351 9 C s
277 1.350475 10 C py 294 -1.315911 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263163D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.037055 2 C s 225 1.797590 8 C s
283 -1.579432 10 C s 149 -1.339861 5 C dxy
80 -1.314454 3 C s 280 1.295731 10 C px
250 -1.238108 9 C s 91 -1.220198 3 C dxy
136 -1.178163 5 C py 52 1.115949 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321689D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.272875 9 C dxy 294 3.230137 10 C dxy
296 2.837435 10 C dyy 340 2.658960 15 H s
350 -2.654837 16 H s 267 -2.528062 9 C dyy
246 -2.401091 9 C s 275 2.353635 10 C s
76 -2.094143 3 C s 196 -2.036600 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375341D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.809830 5 C dxy 276 -2.424659 10 C px
227 2.369152 8 C py 51 -2.319167 2 C s
219 -2.181211 8 C py 247 -2.183053 9 C px
132 2.117170 5 C py 283 2.083814 10 C s
236 1.964503 8 C dxy 255 1.839895 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552521D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.639480 5 C dxy 47 -3.214514 2 C s
135 -3.074672 5 C px 77 -2.938252 3 C px
167 -2.539208 6 C s 51 2.140161 2 C s
196 2.089208 7 C s 138 -2.011846 5 C s
296 1.964837 10 C dyy 91 1.908743 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381616D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.534559 3 C dxy 73 2.078407 3 C px
74 -1.969397 3 C py 103 -1.875919 4 O py
151 1.879915 5 C dyy 163 1.817256 6 C s
294 1.700506 10 C dxy 72 -1.520038 3 C s
93 -1.498786 3 C dyy 102 1.469270 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958440D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.535525 2 C s 196 1.390480 7 C s
225 -1.311059 8 C s 284 1.294393 10 C px
115 1.268233 4 O dxz 167 -1.073021 6 C s
117 0.864135 4 O dyz 138 -0.815451 5 C s
283 0.780960 10 C s 255 0.737704 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023323D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.806364 2 C s 91 -1.299549 3 C dxy
139 1.287329 5 C px 196 -1.227574 7 C s
138 1.125311 5 C s 47 -1.083920 2 C s
80 1.033532 3 C s 283 -1.038634 10 C s
254 -1.022958 9 C s 169 0.990339 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194013D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.417789 4 O dyz 115 -1.163557 4 O dxz
123 -1.047172 4 O dyz 134 -0.866248 5 C s
121 0.855465 4 O dxz 136 0.814107 5 C py
94 -0.660916 3 C dyz 279 0.583779 10 C s
92 0.551817 3 C dxz 135 0.549494 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409207D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.589610 5 C dxy 80 1.363353 3 C s
91 1.323737 3 C dxy 279 -1.271487 10 C s
93 1.239251 3 C dyy 138 1.218598 5 C s
105 -1.157060 4 O s 47 1.127404 2 C s
106 -1.121334 4 O px 78 1.098142 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463816D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.316147 4 O s 134 -3.046906 5 C s
47 -2.905140 2 C s 78 -2.876180 3 C py
279 2.839133 10 C s 90 -2.508250 3 C dxx
51 -2.451974 2 C s 107 -2.412669 4 O py
93 -2.156913 3 C dyy 76 1.904373 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747643D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566842 9 C s 275 3.253223 10 C s
217 2.997689 8 C s 130 2.773846 5 C s
159 2.505363 6 C s 188 2.459492 7 C s
279 2.347278 10 C s 250 2.282051 9 C s
80 -2.213570 3 C s 134 2.207481 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869956D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.466254 7 C s 275 -3.552935 10 C s
159 3.224499 6 C s 163 2.934169 6 C s
250 -2.698909 9 C s 246 -2.441228 9 C s
192 2.236731 7 C s 279 -1.959241 10 C s
200 -1.806851 7 C dxx 205 -1.811345 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873463D+00
MO Center= 7.7D-01, 3.5D-01, 3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.139305 5 C s 47 3.957369 2 C s
134 -3.213182 5 C s 217 2.982229 8 C s
221 2.719921 8 C s 76 -2.694113 3 C s
43 2.347675 2 C s 246 2.285374 9 C s
159 -2.094444 6 C s 72 -2.029473 3 C s
Vector 336 Occ=0.000000D+00 E= 8.901036D+00
MO Center= -9.8D-01, -5.1D-01, 8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.500298 2 C s 43 5.243037 2 C s
55 -2.908950 2 C dxx 58 -2.893095 2 C dyy
60 -2.903657 2 C dzz 61 -2.716148 2 C dxx
66 -2.726221 2 C dzz 64 -2.679633 2 C dyy
254 2.009797 9 C s 196 -1.886070 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986761D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.919646 3 C s 72 5.494580 3 C s
87 -2.802656 3 C dyy 89 -2.781696 3 C dzz
84 -2.764091 3 C dxx 93 -2.606693 3 C dyy
90 -2.366862 3 C dxx 95 -2.350846 3 C dzz
51 -2.196783 2 C s 275 -1.824779 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098736D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.846799 7 C s 279 -6.521160 10 C s
192 -4.522871 7 C s 225 -4.382437 8 C s
134 4.150555 5 C s 188 -3.353762 7 C s
76 -3.268978 3 C s 250 3.271942 9 C s
254 -3.043908 9 C s 275 -2.992524 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117025D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.858374 8 C s 250 5.446880 9 C s
221 -5.095469 8 C s 163 4.887439 6 C s
254 -4.783241 9 C s 134 -4.473100 5 C s
283 -3.642757 10 C s 167 -3.329556 6 C s
139 3.022748 5 C px 159 2.932916 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221484D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.016463 7 C s 163 6.511048 6 C s
221 6.065758 8 C s 134 -5.776254 5 C s
250 -5.682417 9 C s 279 5.457368 10 C s
196 3.725685 7 C s 225 -3.699252 8 C s
188 -2.904266 7 C s 51 2.595629 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446241D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.456674 1 Cl s 5 4.840659 1 Cl s
3 -3.142784 1 Cl s 26 -2.642291 1 Cl dxx
29 -2.642542 1 Cl dyy 31 -2.641666 1 Cl dzz
51 -2.572967 2 C s 32 -2.125829 1 Cl dxx
35 -2.123344 1 Cl dyy 37 -2.124303 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793830D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580971 4 O s 105 7.315216 4 O s
113 -3.320431 4 O dxx 116 -3.321474 4 O dyy
118 -3.316847 4 O dzz 124 -2.830103 4 O dzz
119 -2.790907 4 O dxx 122 -2.771813 4 O dyy
80 2.663098 3 C s 51 2.250082 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609835D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.696611 1 Cl py 8 2.674492 1 Cl py
12 -2.015027 1 Cl pz 9 -1.998635 1 Cl pz
14 -1.920204 1 Cl py 196 1.616417 7 C s
284 1.465194 10 C px 15 1.436974 1 Cl pz
80 1.444086 3 C s 254 -1.273091 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620882D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.814625 1 Cl px 7 2.794220 1 Cl px
13 -2.019429 1 Cl px 12 -1.926139 1 Cl pz
9 -1.912507 1 Cl pz 15 1.386267 1 Cl pz
284 -1.227125 10 C px 255 -1.155937 9 C px
283 -1.154678 10 C s 16 1.123616 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727965D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.989723 2 C s 8 -2.143472 1 Cl py
11 -2.137733 1 Cl py 9 -2.120347 1 Cl pz
12 -2.114390 1 Cl pz 7 -1.920068 1 Cl px
10 -1.915269 1 Cl px 14 1.672408 1 Cl py
15 1.657725 1 Cl pz 13 1.493528 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458692D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.390924 7 C s 254 3.129802 9 C s
279 3.030726 10 C s 196 -2.919371 7 C s
47 2.868057 2 C s 192 2.871818 7 C s
80 -2.836716 3 C s 246 2.798857 9 C s
184 -2.310720 7 C s 225 2.276797 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526145D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.861918 2 C s 43 4.690216 2 C s
39 -4.189076 2 C s 61 -3.018411 2 C dxx
64 -2.995258 2 C dyy 66 -2.988627 2 C dzz
225 2.760093 8 C s 196 -2.670808 7 C s
60 -2.581235 2 C dzz 55 -2.559400 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569506D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.075010 3 C s 221 -5.071025 8 C s
225 3.872454 8 C s 217 -3.397737 8 C s
163 3.307527 6 C s 47 -2.777597 2 C s
159 2.586167 6 C s 213 2.592471 8 C s
192 2.557819 7 C s 246 -2.301181 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584143D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.455158 9 C s 196 6.157796 7 C s
254 -4.742825 9 C s 192 -4.693268 7 C s
188 -3.968391 7 C s 140 -3.679215 5 C py
168 -3.272560 6 C px 279 -3.222428 10 C s
76 2.798946 3 C s 184 2.773830 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593253D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.613679 7 C s 225 -6.075784 8 C s
279 -5.889596 10 C s 221 4.286491 8 C s
76 -4.115340 3 C s 163 3.575205 6 C s
275 -3.467877 10 C s 138 -3.419228 5 C s
159 3.227256 6 C s 134 3.066337 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613506D+01
MO Center= 6.8D-01, 7.2D-01, -2.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.102088 8 C s 221 -4.938933 8 C s
163 4.443503 6 C s 76 -4.296908 3 C s
250 4.176748 9 C s 254 -3.959759 9 C s
283 -3.915396 10 C s 72 -3.655553 3 C s
134 -3.416266 5 C s 80 3.208210 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625296D+01
MO Center= 6.6D-01, 2.3D-01, -7.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.647628 5 C s 225 -4.342881 8 C s
76 -4.242680 3 C s 130 4.008366 5 C s
275 3.515660 10 C s 126 -3.145748 5 C s
151 -2.787983 5 C dyy 250 -2.225808 9 C s
271 -2.159038 10 C s 93 2.013690 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651848D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.245237 6 C s 134 -5.525738 5 C s
192 -5.546538 7 C s 279 5.185726 10 C s
221 5.105666 8 C s 250 -5.058685 9 C s
76 4.056494 3 C s 196 3.469414 7 C s
225 -3.363292 8 C s 275 3.170281 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750602D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.394428 4 O s 101 5.180335 4 O s
97 -4.358965 4 O s 80 3.038060 3 C s
96 2.717185 4 O s 124 -2.585088 4 O dzz
119 -2.562857 4 O dxx 122 -2.553471 4 O dyy
51 2.507225 2 C s 113 -2.369153 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766743 1 Cl s
1 -1.555303 1 Cl s 6 1.226802 1 Cl s
5 1.081553 1 Cl s 4 0.775807 1 Cl s
26 -0.624829 1 Cl dxx 29 -0.624860 1 Cl dyy
31 -0.624657 1 Cl dzz 51 -0.600963 2 C s
center of mass
--------------
x = -0.11193536 y = 0.00407222 z = -0.02902188
moments of inertia (a.u.)
------------------
1110.967483073338 -699.650646882664 319.695309694629
-699.650646882664 2333.814743350915 4.412387281237
319.695309694629 4.412387281237 3170.388480439271
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832618 -0.117536 -0.117536 -1.597546
1 0 1 0 -2.862338 -1.633026 -1.633026 0.403714
1 0 0 1 0.989097 0.700598 0.700598 -0.412099
2 2 0 0 -77.021402 -612.541857 -612.541857 1148.062313
2 1 1 0 -12.647851 -177.996713 -177.996713 343.345576
2 1 0 1 2.021130 91.611334 91.611334 -181.201539
2 0 2 0 -69.944482 -288.405760 -288.405760 506.867039
2 0 1 1 1.667943 4.053129 4.053129 -6.438315
2 0 0 2 -52.528340 -66.864562 -66.864562 81.200783
Line search:
step= 1.00 grad=-1.3D-06 hess= 4.4D-07 energy= -844.005652 mode=accept
new step= 1.00 predicted energy= -844.005652
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39288028 -1.79869057 -0.18452079
2 C 6.0000 -1.58269044 -0.73409126 1.07146594
3 C 6.0000 -0.99148101 0.53821752 0.43969825
4 O 8.0000 -1.73422924 1.51234053 0.38086329
5 C 6.0000 0.41810450 0.53769134 0.04546014
6 C 6.0000 1.11049605 1.76759318 -0.08169325
7 C 6.0000 2.45160401 1.89114768 -0.48240827
8 C 6.0000 3.08304885 0.65074187 -0.69729778
9 C 6.0000 2.47475511 -0.59637086 -0.47878108
10 C 6.0000 1.13689377 -0.66184615 -0.12891581
11 H 1.0000 -0.84929072 -1.36345407 1.56031783
12 H 1.0000 -2.37358659 -0.44459338 1.75381493
13 H 1.0000 0.53918567 2.65218585 0.18695868
14 H 1.0000 4.10527310 0.63064736 -1.07909498
15 H 1.0000 3.03309889 -1.51700044 -0.63087006
16 H 1.0000 0.64834846 -1.62363329 -0.04442172
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7585984494
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5975457778 0.4037143709 -0.4120993869
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12812E-06
Largest S eigenvalue : 4.71870E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 4517.7
Time prior to 1st pass: 4517.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056524925 -1.37D+03 4.58D-06 2.65D-08 4543.1
d= 0,ls=0.0,diis 2 -844.0056524817 1.08D-08 3.37D-06 1.15D-07 4568.4
Total DFT energy = -844.005652481713
One electron energy = -2220.133492797710
Coulomb energy = 928.043943020684
Exchange-Corr. energy = -82.674701154076
Nuclear repulsion energy = 530.758598449389
Numeric. integr. density = 79.999961350884
Total iterative time = 50.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898641D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041032 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013675D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452960 3 C s
76 0.065760 3 C s 72 0.031309 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012569D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453219 2 C s
47 0.072391 2 C s 43 0.027444 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003774D+01
MO Center= 6.7D-01, 1.2D-01, -1.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.455779 5 C s 126 0.364987 5 C s
270 0.333906 10 C s 271 0.267468 10 C s
134 0.043675 5 C s 130 0.029060 5 C s
275 0.025484 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003719D+01
MO Center= 8.9D-01, -2.4D-01, -6.8D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.455418 10 C s 271 0.364824 10 C s
125 -0.334195 5 C s 126 -0.267674 5 C s
279 0.041707 10 C s 196 -0.038950 7 C s
134 -0.034203 5 C s 225 0.032539 8 C s
275 0.028967 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002981D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564569 9 C s 242 0.452393 9 C s
250 0.059318 9 C s 225 0.036154 8 C s
246 0.033888 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001711D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565054 8 C s 213 0.452826 8 C s
221 0.066039 8 C s 225 -0.056107 8 C s
217 0.031723 8 C s 196 0.025453 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001363D+01
MO Center= 1.1D+00, 1.8D+00, -8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452840 6 C s
163 0.056737 6 C s 159 0.034498 6 C s
167 -0.027167 6 C s 254 -0.026023 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963225D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059124 7 C s 192 0.045232 7 C s
188 0.037663 7 C s 254 0.033513 9 C s
225 0.028224 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355109D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119449D+00
MO Center= -2.4D+00, -1.8D+00, -1.9D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.831438 1 Cl pz 8 0.724265 1 Cl py
7 0.552839 1 Cl px 12 0.224828 1 Cl pz
11 0.195850 1 Cl py 10 0.149496 1 Cl px
15 0.035727 1 Cl pz 14 0.031107 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109945D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.905423 1 Cl pz 8 -0.743090 1 Cl py
7 -0.388225 1 Cl px 12 0.244753 1 Cl pz
11 -0.200873 1 Cl py 10 -0.104947 1 Cl px
15 0.038240 1 Cl pz 14 -0.031369 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109803D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.032531 1 Cl px 8 -0.667490 1 Cl py
10 0.279114 1 Cl px 11 -0.180435 1 Cl py
9 -0.105095 1 Cl pz 13 0.043583 1 Cl px
12 -0.028410 1 Cl pz 14 -0.028179 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.124855D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473374 4 O s 105 0.326450 4 O s
72 0.218018 3 C s 97 -0.162398 4 O s
96 -0.105407 4 O s 76 0.099212 3 C s
68 -0.097038 3 C s 103 -0.089608 4 O py
74 0.074516 3 C py 43 0.068266 2 C s
Vector 16 Occ=2.000000D+00 E=-7.463180D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.585039 1 Cl s 4 -0.327489 1 Cl s
43 0.250653 2 C s 6 0.222273 1 Cl s
3 -0.181716 1 Cl s 2 0.088979 1 Cl s
39 -0.087999 2 C s 101 -0.084619 4 O s
22 0.078100 1 Cl s 105 -0.070746 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000353D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255561 10 C s 130 0.250841 5 C s
246 0.210576 9 C s 159 0.175526 6 C s
217 0.167014 8 C s 5 -0.112982 1 Cl s
188 0.112986 7 C s 134 0.098347 5 C s
126 -0.094503 5 C s 271 -0.094189 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190041D-01
MO Center= 2.8D-01, -9.3D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257430 1 Cl s 246 0.206113 9 C s
43 -0.200963 2 C s 72 -0.201028 3 C s
217 0.199034 8 C s 130 -0.186069 5 C s
4 -0.144142 1 Cl s 101 0.137898 4 O s
6 0.122044 1 Cl s 105 0.118818 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865752D-01
MO Center= 3.9D-01, 1.6D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256849 6 C s 43 -0.234089 2 C s
5 0.223263 1 Cl s 246 -0.205297 9 C s
130 0.168456 5 C s 4 -0.124217 1 Cl s
275 -0.111848 10 C s 6 0.107444 1 Cl s
188 0.105232 7 C s 163 0.104205 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714172D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248085 10 C s 188 -0.227152 7 C s
43 -0.216334 2 C s 217 -0.210748 8 C s
5 0.173908 1 Cl s 159 -0.147160 6 C s
279 0.108171 10 C s 130 0.098819 5 C s
4 -0.096711 1 Cl s 271 -0.091990 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818567D-01
MO Center= 6.6D-01, 3.5D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243420 3 C s 217 0.211453 8 C s
159 -0.175626 6 C s 275 -0.148964 10 C s
43 -0.130964 2 C s 131 -0.125906 5 C px
101 -0.114903 4 O s 105 -0.108103 4 O s
73 0.096800 3 C px 130 0.095747 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401363D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234799 9 C s 188 -0.194258 7 C s
159 0.165637 6 C s 275 -0.162960 10 C s
132 0.138167 5 C py 219 -0.119784 8 C py
340 0.116565 15 H s 250 0.107504 9 C s
217 -0.102165 8 C s 128 0.097194 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014387D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218971 3 C s 130 -0.173112 5 C s
51 -0.168204 2 C s 188 0.149763 7 C s
105 -0.144420 4 O s 101 -0.140112 4 O s
45 0.135838 2 C py 76 0.120312 3 C s
217 -0.112339 8 C s 103 -0.102832 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798607D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139481 10 C py 196 -0.136155 7 C s
45 0.134729 2 C py 300 -0.127877 11 H s
51 -0.126507 2 C s 350 -0.126555 16 H s
167 0.123891 6 C s 44 -0.120989 2 C px
254 0.106887 9 C s 131 0.104361 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390146D-01
MO Center= 9.8D-02, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180682 2 C px 310 -0.143957 12 H s
40 0.127178 2 C px 48 0.120978 2 C px
350 -0.115201 16 H s 330 -0.114148 14 H s
309 -0.112833 12 H s 16 0.109437 1 Cl px
218 -0.106723 8 C px 277 0.100769 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302840D-01
MO Center= -7.6D-01, -5.1D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183904 1 Cl py 46 -0.175301 2 C pz
51 -0.152763 2 C s 102 -0.146701 4 O px
196 -0.137135 7 C s 74 -0.132105 3 C py
50 -0.131262 2 C pz 8 -0.119536 1 Cl py
6 -0.118659 1 Cl s 16 0.116396 1 Cl px
Vector 27 Occ=2.000000D+00 E=-3.233645D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212459 1 Cl pz 17 0.165244 1 Cl py
75 -0.141002 3 C pz 6 -0.139679 1 Cl s
9 -0.137337 1 Cl pz 45 -0.127603 2 C py
102 0.119295 4 O px 44 -0.112727 2 C px
16 0.108873 1 Cl px 8 -0.107622 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008494D-01
MO Center= -6.5D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192124 4 O py 105 0.180848 4 O s
73 0.168381 3 C px 188 0.142323 7 C s
99 0.136288 4 O py 107 0.130727 4 O py
101 0.122569 4 O s 69 0.116970 3 C px
131 -0.111650 5 C px 102 -0.099521 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783451D-01
MO Center= 9.3D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175916 9 C px 276 -0.169652 10 C px
103 -0.142586 4 O py 225 -0.138932 8 C s
243 0.125089 9 C px 160 0.122538 6 C px
272 -0.119550 10 C px 132 -0.115728 5 C py
340 0.108286 15 H s 189 -0.102986 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729706D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201466 9 C py 161 0.190547 6 C py
219 -0.148629 8 C py 244 0.140164 9 C py
157 0.132603 6 C py 340 -0.123363 15 H s
252 0.118247 9 C py 132 -0.114115 5 C py
320 0.106551 13 H s 215 -0.105533 8 C py
Vector 31 Occ=2.000000D+00 E=-2.539073D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259962 2 C s 104 -0.232441 4 O pz
18 -0.200528 1 Cl pz 108 -0.197740 4 O pz
75 -0.165726 3 C pz 100 -0.158771 4 O pz
9 0.127681 1 Cl pz 21 -0.116338 1 Cl pz
79 -0.112699 3 C pz 71 -0.111792 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342728D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180994 10 C py 350 -0.145214 16 H s
132 -0.144363 5 C py 218 0.142939 8 C px
161 0.137125 6 C py 273 0.127109 10 C py
330 0.125859 14 H s 349 -0.124586 16 H s
281 0.120444 10 C py 351 -0.107034 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094796D-01
MO Center= 3.9D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203105 1 Cl px 17 -0.162098 1 Cl py
278 -0.156006 10 C pz 19 0.139036 1 Cl px
249 -0.138966 9 C pz 7 -0.127139 1 Cl px
104 0.124928 4 O pz 196 0.124734 7 C s
225 -0.120704 8 C s 282 -0.118738 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065511D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370900 3 C s 18 0.365828 1 Cl pz
17 -0.332413 1 Cl py 51 -0.294771 2 C s
254 -0.290505 9 C s 21 0.253447 1 Cl pz
82 -0.234712 3 C py 284 0.229247 10 C px
9 -0.227819 1 Cl pz 20 -0.225289 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984818D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.404376 1 Cl px 284 0.383868 10 C px
80 0.327790 3 C s 255 0.309078 9 C px
19 0.286695 1 Cl px 168 -0.267700 6 C px
254 -0.267182 9 C s 167 -0.265103 6 C s
225 -0.258988 8 C s 227 0.258494 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796606D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177231 6 C px 189 -0.162551 7 C px
218 0.157228 8 C px 320 -0.130864 13 H s
225 -0.127771 8 C s 156 0.123865 6 C px
185 -0.119927 7 C px 330 0.118460 14 H s
219 -0.114361 8 C py 214 0.109072 8 C px
Vector 37 Occ=2.000000D+00 E=-1.320917D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269559 4 O px 106 0.260529 4 O px
103 0.205762 4 O py 107 0.196208 4 O py
98 0.187137 4 O px 196 0.155965 7 C s
104 -0.150402 4 O pz 99 0.144480 4 O py
51 0.143266 2 C s 108 -0.143197 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050187D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210018 5 C pz 249 -0.188242 9 C pz
137 0.179316 5 C pz 220 -0.174354 8 C pz
253 -0.171558 9 C pz 162 0.144725 6 C pz
224 -0.140939 8 C pz 104 -0.138647 4 O pz
129 0.137815 5 C pz 108 -0.131076 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.826203D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.205539 3 C s 278 0.205762 10 C pz
191 -0.200573 7 C pz 282 0.191785 10 C pz
162 -0.173865 6 C pz 284 0.171672 10 C px
195 -0.156983 7 C pz 254 -0.154064 9 C s
166 -0.151857 6 C pz 255 0.142215 9 C px
Vector 40 Occ=2.000000D+00 E=-8.137919D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.624965 9 C s 192 0.274965 7 C s
80 -0.266474 3 C s 190 0.265839 7 C py
194 0.246085 7 C py 283 0.239359 10 C s
196 -0.234044 7 C s 225 -0.231751 8 C s
188 0.230524 7 C s 139 -0.213058 5 C px
Vector 41 Occ=0.000000D+00 E= 5.581063D-02
MO Center= -7.6D-01, 6.0D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.159828 7 C s 22 -0.952165 1 Cl s
139 -0.774440 5 C px 53 -0.503726 2 C py
225 -0.504523 8 C s 138 -0.436093 5 C s
352 0.418130 16 H s 285 0.399312 10 C py
54 -0.353111 2 C pz 82 -0.346821 3 C py
Vector 42 Occ=0.000000D+00 E= 8.582609D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.408169 2 C s 225 3.859787 8 C s
196 -2.572083 7 C s 312 -2.462329 12 H s
139 2.359311 5 C px 284 -2.172209 10 C px
302 -2.120634 11 H s 342 -2.066791 15 H s
254 1.915635 9 C s 256 -1.752177 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792801D-02
MO Center= 1.8D+00, -2.0D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.925818 5 C px 342 -4.748202 15 H s
225 4.601503 8 C s 80 3.701383 3 C s
255 3.551915 9 C px 138 2.958079 5 C s
167 -2.933586 6 C s 254 -2.749342 9 C s
256 -2.727654 9 C py 312 2.616721 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067669D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.181284 7 C s 22 -3.402087 1 Cl s
51 3.361755 2 C s 352 3.025134 16 H s
284 2.901669 10 C px 254 -2.312220 9 C s
312 1.987755 12 H s 54 -1.810187 2 C pz
285 1.781093 10 C py 140 -1.686051 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158763D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.252775 7 C s 312 -3.960377 12 H s
332 -3.930013 14 H s 352 3.478243 16 H s
302 3.301723 11 H s 285 2.998816 10 C py
226 2.974151 8 C px 52 -2.264239 2 C px
254 -2.127893 9 C s 284 1.724980 10 C px
Vector 46 Occ=0.000000D+00 E= 1.297005D-01
MO Center= 2.5D+00, -7.8D-01, -5.6D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.092061 8 C s 80 7.787238 3 C s
226 -7.621558 8 C px 332 7.363572 14 H s
138 7.064432 5 C s 51 -6.894906 2 C s
342 -5.872805 15 H s 196 -4.994341 7 C s
254 -4.848494 9 C s 302 4.429520 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325840D-01
MO Center= 4.4D-03, 2.5D+00, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.090618 9 C s 80 -12.438104 3 C s
139 -10.351104 5 C px 322 7.551821 13 H s
284 -7.253661 10 C px 196 -7.124859 7 C s
168 5.907992 6 C px 169 -5.676925 6 C py
81 -5.361240 3 C px 140 5.364945 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419368D-01
MO Center= 1.3D+00, 4.2D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.461886 9 C s 322 3.400371 13 H s
168 3.275521 6 C px 80 -3.205919 3 C s
352 -3.198100 16 H s 196 -3.065540 7 C s
225 -2.935903 8 C s 140 2.563745 5 C py
342 2.361921 15 H s 169 -2.200911 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447517D-01
MO Center= 9.2D-01, -8.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.663388 16 H s 225 6.784438 8 C s
256 -5.328540 9 C py 302 -5.134284 11 H s
342 -4.958441 15 H s 285 4.917269 10 C py
283 -4.754461 10 C s 168 -3.323536 6 C px
332 3.145174 14 H s 226 -3.111524 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608757D-01
MO Center= -9.8D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.800255 8 C s 283 -6.586021 10 C s
256 -5.121637 9 C py 352 5.077671 16 H s
342 -4.070775 15 H s 254 -3.840931 9 C s
167 -2.723024 6 C s 22 2.676162 1 Cl s
285 2.663982 10 C py 51 -2.436242 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643070D-01
MO Center= -9.7D-01, -3.4D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.838921 2 C s 80 -9.662592 3 C s
82 6.292132 3 C py 138 -6.019190 5 C s
196 5.783839 7 C s 285 4.937263 10 C py
256 -4.902345 9 C py 283 -4.511583 10 C s
53 4.062262 2 C py 322 -3.920437 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681458D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.172580 8 C s 283 -9.147978 10 C s
51 8.947056 2 C s 139 8.821559 5 C px
254 -7.458946 9 C s 196 -5.786958 7 C s
138 5.339136 5 C s 256 -5.265647 9 C py
54 -5.049616 2 C pz 22 -4.433587 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775143D-01
MO Center= -1.7D+00, -2.2D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.130891 7 C s 284 7.157488 10 C px
51 -7.009076 2 C s 225 -6.990597 8 C s
168 -5.140111 6 C px 138 -4.914427 5 C s
82 -4.731891 3 C py 139 -4.752266 5 C px
283 4.392444 10 C s 197 -3.713263 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851121D-01
MO Center= 2.6D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.730644 7 C s 254 -15.536290 9 C s
225 -10.965443 8 C s 284 10.876141 10 C px
80 10.583794 3 C s 140 -10.444598 5 C py
168 -9.833586 6 C px 255 7.696562 9 C px
283 7.445580 10 C s 197 -5.820116 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896659D-01
MO Center= 7.6D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.803899 9 C s 80 -5.240108 3 C s
284 -3.633468 10 C px 139 -3.287608 5 C px
312 -3.189385 12 H s 196 -2.473208 7 C s
283 2.316639 10 C s 81 -2.021727 3 C px
22 1.952847 1 Cl s 54 1.827052 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966422D-01
MO Center= 4.5D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.338579 5 C px 80 17.947071 3 C s
254 -14.995543 9 C s 138 14.149429 5 C s
196 -14.088067 7 C s 225 12.934169 8 C s
51 12.006463 2 C s 167 -9.983590 6 C s
285 -7.274613 10 C py 283 -6.722655 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043752D-01
MO Center= 1.6D+00, 1.5D-01, 4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.567959 7 C s 225 -13.932251 8 C s
284 11.423463 10 C px 283 9.183622 10 C s
140 -7.809596 5 C py 80 7.748440 3 C s
255 7.777104 9 C px 254 -7.519847 9 C s
168 -5.327813 6 C px 197 -4.993342 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089193D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.614888 2 C s 139 10.663716 5 C px
167 -8.908709 6 C s 255 8.208751 9 C px
225 6.026593 8 C s 342 -5.893738 15 H s
81 5.276830 3 C px 285 -5.212415 10 C py
227 5.138856 8 C py 140 -4.834120 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131269D-01
MO Center= 5.9D-01, 4.6D-01, -4.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.755699 2 C s 139 15.315571 5 C px
167 -12.103108 6 C s 254 -10.235911 9 C s
81 9.271761 3 C px 255 7.333965 9 C px
83 -6.848221 3 C pz 284 6.683989 10 C px
80 5.994256 3 C s 82 5.336665 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172401D-01
MO Center= 4.3D-01, -1.8D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -26.009723 8 C s 51 24.751877 2 C s
138 -16.155905 5 C s 196 11.932027 7 C s
81 10.527013 3 C px 80 -9.601076 3 C s
256 7.396306 9 C py 283 7.110362 10 C s
226 7.033177 8 C px 22 -6.773095 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185646D-01
MO Center= -1.0D+00, -6.6D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.729969 9 C s 196 -16.106422 7 C s
283 8.088426 10 C s 140 7.346312 5 C py
284 -7.278413 10 C px 256 7.237544 9 C py
80 -7.067264 3 C s 352 -6.675412 16 H s
51 5.684308 2 C s 312 -5.282717 12 H s
Vector 62 Occ=0.000000D+00 E= 2.256021D-01
MO Center= -3.0D-01, -9.9D-04, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.209751 10 C s 225 -9.052762 8 C s
256 8.405823 9 C py 284 8.292372 10 C px
227 7.780798 8 C py 312 6.692804 12 H s
255 6.544455 9 C px 51 -5.296399 2 C s
285 -5.134300 10 C py 169 -4.861055 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301663D-01
MO Center= 9.4D-01, -1.4D+00, 7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.447911 8 C s 256 -13.272751 9 C py
283 -11.199063 10 C s 285 10.427122 10 C py
80 -10.006626 3 C s 284 -7.988567 10 C px
342 -6.964519 15 H s 302 6.590360 11 H s
227 -6.525228 8 C py 352 6.344522 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371158D-01
MO Center= 5.0D-02, -4.8D-01, -6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.394809 5 C px 80 13.214392 3 C s
254 -11.878647 9 C s 81 10.472300 3 C px
22 9.677915 1 Cl s 196 -9.551665 7 C s
285 -9.422654 10 C py 167 -8.206015 6 C s
53 8.069578 2 C py 255 8.004979 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441729D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.355121 9 C s 80 -15.755702 3 C s
196 -15.343489 7 C s 284 -14.578732 10 C px
225 11.250053 8 C s 226 -7.598448 8 C px
139 -7.122252 5 C px 332 6.623141 14 H s
352 -6.652305 16 H s 168 5.749828 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465366D-01
MO Center= 1.1D+00, -2.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -19.938431 3 C s 51 19.389523 2 C s
138 -14.725247 5 C s 254 11.837096 9 C s
226 9.420422 8 C px 196 8.479918 7 C s
225 -8.459494 8 C s 255 -7.347870 9 C px
139 -6.767174 5 C px 302 -6.485332 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525765D-01
MO Center= 5.6D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.526164 9 C s 51 -19.241473 2 C s
139 -18.393208 5 C px 80 -16.489539 3 C s
225 -16.127422 8 C s 167 14.227658 6 C s
168 13.035316 6 C px 196 -12.289999 7 C s
140 11.255412 5 C py 283 10.878432 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585041D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.173954 2 C s 168 20.763883 6 C px
225 -19.831698 8 C s 81 17.027759 3 C px
197 15.405766 7 C px 82 14.468922 3 C py
196 -12.484668 7 C s 169 12.198993 6 C py
198 -9.532235 7 C py 227 -8.969140 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618254D-01
MO Center= 1.4D+00, 4.9D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.840208 7 C s 254 -6.109046 9 C s
51 5.815248 2 C s 284 4.811973 10 C px
168 -4.474946 6 C px 167 -4.281881 6 C s
228 -3.903873 8 C pz 83 -3.491689 3 C pz
139 3.405347 5 C px 199 3.352059 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658022D-01
MO Center= 9.9D-01, 4.3D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.202610 9 C s 80 -6.563134 3 C s
225 -6.118142 8 C s 285 6.068193 10 C py
352 5.908314 16 H s 139 -4.923844 5 C px
196 -3.840038 7 C s 342 -3.529625 15 H s
168 3.501134 6 C px 52 -2.945054 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693672D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.064594 9 C s 139 7.668393 5 C px
169 7.615195 6 C py 322 -6.679875 13 H s
22 6.130190 1 Cl s 140 -5.308689 5 C py
82 5.141481 3 C py 80 4.136989 3 C s
168 -3.892126 6 C px 227 -3.833601 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752798D-01
MO Center= 8.7D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.689436 2 C s 80 -9.066915 3 C s
284 -7.442066 10 C px 254 5.905183 9 C s
196 -5.827824 7 C s 82 5.756000 3 C py
140 4.643165 5 C py 168 4.547248 6 C px
83 -4.256929 3 C pz 141 4.047207 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.793053D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.514282 8 C s 51 -17.913694 2 C s
197 -10.496286 7 C px 81 -9.724852 3 C px
168 -9.417662 6 C px 82 -7.933081 3 C py
352 -7.621282 16 H s 255 -7.107334 9 C px
198 5.614207 7 C py 227 5.343889 8 C py
Vector 74 Occ=0.000000D+00 E= 2.857240D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.163198 8 C py 254 12.646263 9 C s
80 -11.787652 3 C s 168 -9.498161 6 C px
352 9.011405 16 H s 255 8.660993 9 C px
51 8.362625 2 C s 167 -8.317741 6 C s
285 7.926714 10 C py 138 -7.430604 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930386D-01
MO Center= 6.8D-01, 3.5D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.298176 8 C s 196 14.583889 7 C s
227 -14.284358 8 C py 283 -13.539811 10 C s
80 -12.972778 3 C s 284 -12.844155 10 C px
51 12.723134 2 C s 255 -12.319313 9 C px
256 -9.529117 9 C py 254 -7.276914 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990986D-01
MO Center= 6.1D-01, 7.1D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.142763 2 C s 225 -16.882439 8 C s
283 8.514544 10 C s 22 -8.029574 1 Cl s
254 6.896289 9 C s 256 6.005474 9 C py
83 -5.300942 3 C pz 140 5.029814 5 C py
139 4.667716 5 C px 196 -4.216042 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088395D-01
MO Center= 4.4D-01, 1.9D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.281545 9 C s 51 -25.846823 2 C s
225 -20.413769 8 C s 283 20.020604 10 C s
139 -18.462168 5 C px 81 -16.227134 3 C px
227 14.712638 8 C py 285 12.534742 10 C py
80 -11.265398 3 C s 167 10.883953 6 C s
Vector 78 Occ=0.000000D+00 E= 3.151522D-01
MO Center= 1.9D-01, 5.0D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.685040 3 C s 196 -26.031240 7 C s
225 -22.746214 8 C s 138 16.388178 5 C s
22 -14.049759 1 Cl s 140 12.558287 5 C py
256 12.037632 9 C py 283 11.540526 10 C s
168 10.777707 6 C px 285 -10.829132 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235385D-01
MO Center= 1.3D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.593145 2 C s 80 -34.838936 3 C s
254 34.523590 9 C s 225 -29.081687 8 C s
138 -23.575366 5 C s 140 16.046380 5 C py
168 12.327331 6 C px 283 11.759008 10 C s
226 10.439146 8 C px 139 -9.451417 5 C px
Vector 80 Occ=0.000000D+00 E= 3.276937D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.543504 8 C s 51 48.847881 2 C s
196 -45.088561 7 C s 283 -33.485860 10 C s
167 -30.907912 6 C s 82 19.350241 3 C py
81 18.257570 3 C px 139 14.405852 5 C px
198 11.874829 7 C py 80 -11.773678 3 C s
Vector 81 Occ=0.000000D+00 E= 3.345061D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.920423 9 C s 196 48.012892 7 C s
227 -40.229623 8 C py 283 -37.306717 10 C s
225 27.083048 8 C s 255 -24.933117 9 C px
256 -23.322032 9 C py 197 13.714313 7 C px
198 -10.229365 7 C py 167 9.832361 6 C s
Vector 82 Occ=0.000000D+00 E= 3.394283D-01
MO Center= 6.3D-01, 2.1D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.608699 3 C s 139 27.868373 5 C px
167 -26.663066 6 C s 255 23.742511 9 C px
254 -22.573693 9 C s 227 21.844751 8 C py
138 17.208580 5 C s 284 16.626873 10 C px
140 -13.439138 5 C py 285 -13.422796 10 C py
Vector 83 Occ=0.000000D+00 E= 3.443466D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.731355 9 C s 139 -32.284318 5 C px
225 -31.616945 8 C s 283 28.537393 10 C s
138 -23.350048 5 C s 80 -20.211571 3 C s
227 18.473512 8 C py 256 17.288344 9 C py
197 -13.021096 7 C px 51 -11.904248 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532274D-01
MO Center= 1.3D+00, 2.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.426601 8 C py 255 -42.260489 9 C px
167 41.562784 6 C s 80 -36.279157 3 C s
284 -36.151371 10 C px 283 -34.265547 10 C s
139 -29.207149 5 C px 197 27.746660 7 C px
225 23.353650 8 C s 140 22.434478 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617059D-01
MO Center= 1.1D+00, 9.6D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.667746 7 C s 225 -46.656084 8 C s
284 46.629631 10 C px 168 -44.152240 6 C px
283 38.059002 10 C s 138 -37.377041 5 C s
197 -34.440690 7 C px 167 -33.029530 6 C s
140 -32.165854 5 C py 255 31.034298 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694393D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.175570 6 C s 227 -29.830657 8 C py
168 23.467786 6 C px 284 -22.615215 10 C px
255 -22.495894 9 C px 197 22.099404 7 C px
256 -17.337205 9 C py 283 -16.875393 10 C s
139 -15.971496 5 C px 198 -14.519783 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823333D-01
MO Center= 8.4D-01, 1.2D+00, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.192136 6 C px 197 47.257035 7 C px
227 -44.500830 8 C py 80 37.653019 3 C s
254 -37.233712 9 C s 169 36.598679 6 C py
196 -34.870654 7 C s 225 -32.749555 8 C s
51 31.183071 2 C s 138 28.960190 5 C s
Vector 88 Occ=0.000000D+00 E= 3.965965D-01
MO Center= -4.9D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.441628 2 C s 168 28.217633 6 C px
227 -25.871978 8 C py 225 -22.017881 8 C s
197 21.850423 7 C px 255 -19.177912 9 C px
22 -17.273702 1 Cl s 80 -16.485472 3 C s
81 16.213933 3 C px 169 15.512958 6 C py
Vector 89 Occ=0.000000D+00 E= 4.036641D-01
MO Center= 6.4D-01, -2.0D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.961866 7 C s 138 -27.109087 5 C s
168 -26.751674 6 C px 284 21.383391 10 C px
197 -19.010935 7 C px 51 17.027526 2 C s
140 -17.058557 5 C py 225 -13.889184 8 C s
169 -13.462921 6 C py 167 -13.062635 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136223D-01
MO Center= 4.1D-01, 2.7D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.754247 7 C s 80 -12.836334 3 C s
168 -12.442532 6 C px 138 -11.107978 5 C s
256 9.947110 9 C py 139 -8.692202 5 C px
342 7.965637 15 H s 81 -7.619930 3 C px
255 -6.699861 9 C px 51 5.821522 2 C s
Vector 91 Occ=0.000000D+00 E= 4.152157D-01
MO Center= -2.6D-01, 1.2D+00, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.723448 2 C s 168 19.089043 6 C px
196 -17.292238 7 C s 82 16.020826 3 C py
80 -15.281898 3 C s 284 -13.706700 10 C px
254 12.987928 9 C s 256 -12.308701 9 C py
283 -11.481044 10 C s 22 -8.190660 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188474D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.857104 3 C s 254 -24.316872 9 C s
138 18.373651 5 C s 139 15.932538 5 C px
226 -14.680731 8 C px 169 12.588720 6 C py
255 11.166516 9 C px 196 -9.962413 7 C s
332 9.053296 14 H s 284 8.726344 10 C px
Vector 93 Occ=0.000000D+00 E= 4.344068D-01
MO Center= -4.4D-01, 9.7D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.799497 7 C s 254 -23.794185 9 C s
168 -19.388008 6 C px 225 19.365262 8 C s
140 -16.451314 5 C py 139 15.291853 5 C px
256 -10.769499 9 C py 167 -10.326044 6 C s
283 -10.182574 10 C s 51 8.859065 2 C s
Vector 94 Occ=0.000000D+00 E= 4.427141D-01
MO Center= 1.3D-01, 4.7D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.126310 8 C s 254 -14.289956 9 C s
283 -14.136064 10 C s 82 13.035614 3 C py
51 11.837862 2 C s 256 -11.515268 9 C py
139 10.712468 5 C px 140 -7.281756 5 C py
227 -7.212162 8 C py 167 -5.993438 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545495D-01
MO Center= -8.1D-01, 6.1D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.671547 2 C s 139 13.995786 5 C px
284 13.690901 10 C px 167 -13.616770 6 C s
285 -12.989518 10 C py 80 12.473238 3 C s
81 12.141853 3 C px 254 -10.997981 9 C s
256 10.910487 9 C py 83 -8.618106 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676671D-01
MO Center= -1.7D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.286715 6 C px 225 -24.005864 8 C s
51 18.444351 2 C s 254 16.943861 9 C s
196 -16.705040 7 C s 140 14.683299 5 C py
167 12.923249 6 C s 226 10.937052 8 C px
197 10.799899 7 C px 80 -10.604337 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850894D-01
MO Center= -2.9D-01, 6.8D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.286792 8 C s 80 -25.832786 3 C s
168 -23.347215 6 C px 196 20.143164 7 C s
167 -14.901035 6 C s 283 -13.345471 10 C s
138 -13.213526 5 C s 140 -12.993007 5 C py
226 -12.447782 8 C px 256 -11.106962 9 C py
Vector 98 Occ=0.000000D+00 E= 4.937777D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.920036 2 C s 167 -13.722769 6 C s
255 10.103565 9 C px 168 -9.968581 6 C px
227 9.415002 8 C py 139 8.472799 5 C px
285 -8.163881 10 C py 284 7.343792 10 C px
197 -6.674259 7 C px 47 -6.029080 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973360D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.057525 2 C s 284 11.612024 10 C px
225 -9.438711 8 C s 167 -9.123063 6 C s
81 7.782783 3 C px 196 6.874658 7 C s
138 -6.262245 5 C s 169 6.181537 6 C py
250 -5.728752 9 C s 254 -5.701006 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096984D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.183483 2 C s 80 10.947367 3 C s
254 -9.603080 9 C s 285 -9.467211 10 C py
81 9.236966 3 C px 284 7.700879 10 C px
352 -6.916180 16 H s 167 -6.284106 6 C s
225 -6.235378 8 C s 256 5.592696 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180780D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.230286 3 C s 196 -11.061557 7 C s
139 10.506124 5 C px 167 -9.548584 6 C s
255 8.954375 9 C px 227 8.727646 8 C py
81 7.692108 3 C px 76 6.843796 3 C s
82 6.384601 3 C py 138 6.015630 5 C s
Vector 102 Occ=0.000000D+00 E= 5.283721D-01
MO Center= 1.0D-01, -8.3D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.219592 7 C s 254 -13.772401 9 C s
168 -11.886445 6 C px 284 11.271257 10 C px
140 -11.094944 5 C py 139 10.786575 5 C px
255 10.327399 9 C px 167 -10.047018 6 C s
80 8.563336 3 C s 227 6.645996 8 C py
Vector 103 Occ=0.000000D+00 E= 5.422862D-01
MO Center= -5.7D-01, -3.3D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.903333 2 C s 196 11.876251 7 C s
167 -8.476685 6 C s 138 -8.091738 5 C s
82 7.358337 3 C py 284 7.344967 10 C px
225 -7.130876 8 C s 140 -6.250593 5 C py
81 6.212978 3 C px 254 -5.450499 9 C s
Vector 104 Occ=0.000000D+00 E= 5.561805D-01
MO Center= 6.0D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.711248 3 C s 254 -22.187460 9 C s
138 21.556127 5 C s 139 17.850277 5 C px
225 15.661667 8 C s 283 -12.391770 10 C s
196 -11.033225 7 C s 169 10.545003 6 C py
227 -8.516388 8 C py 256 -8.508914 9 C py
Vector 105 Occ=0.000000D+00 E= 5.603417D-01
MO Center= -1.2D+00, -8.1D-01, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.943826 7 C s 51 13.275906 2 C s
139 11.796954 5 C px 168 11.299296 6 C px
197 8.689293 7 C px 283 -8.057017 10 C s
169 7.595183 6 C py 227 -7.522799 8 C py
81 7.275768 3 C px 138 6.465903 5 C s
Vector 106 Occ=0.000000D+00 E= 5.659169D-01
MO Center= -3.2D-01, -9.6D-02, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.926394 6 C s 82 -6.325810 3 C py
81 -5.587146 3 C px 140 5.363055 5 C py
279 5.066928 10 C s 51 -4.895852 2 C s
163 -4.640217 6 C s 134 4.429394 5 C s
197 3.801844 7 C px 47 3.759639 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800526D-01
MO Center= -3.1D-01, -5.7D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.887921 9 C s 80 -10.519741 3 C s
139 -9.178456 5 C px 283 8.575246 10 C s
227 8.011397 8 C py 138 -6.923798 5 C s
197 -5.552292 7 C px 134 5.164440 5 C s
169 -4.978303 6 C py 250 -4.616026 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823214D-01
MO Center= 3.0D-01, 1.2D-01, -3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.565612 2 C s 163 6.709788 6 C s
225 -4.947981 8 C s 254 4.461752 9 C s
196 -4.204703 7 C s 168 4.114125 6 C px
250 -3.856994 9 C s 134 3.719400 5 C s
109 -3.341709 4 O s 76 3.312681 3 C s
Vector 109 Occ=0.000000D+00 E= 5.938169D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.376925 7 C s 139 -9.963609 5 C px
51 -7.292810 2 C s 225 -6.707303 8 C s
138 -6.441875 5 C s 82 -6.327392 3 C py
168 -6.221493 6 C px 284 4.646038 10 C px
76 -3.868067 3 C s 140 -3.548007 5 C py
Vector 110 Occ=0.000000D+00 E= 6.044293D-01
MO Center= 3.3D-01, -5.1D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.067221 1 Cl s 279 5.521167 10 C s
76 4.804579 3 C s 51 -4.434559 2 C s
53 4.335860 2 C py 352 4.321758 16 H s
81 4.197296 3 C px 221 -3.949834 8 C s
82 3.382285 3 C py 255 3.264690 9 C px
Vector 111 Occ=0.000000D+00 E= 6.127506D-01
MO Center= 8.5D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.009303 3 C s 284 19.282395 10 C px
255 16.760985 9 C px 167 -14.390300 6 C s
227 14.331344 8 C py 254 -11.905883 9 C s
168 -11.488501 6 C px 283 11.511664 10 C s
197 -9.316596 7 C px 140 -9.088219 5 C py
Vector 112 Occ=0.000000D+00 E= 6.187509D-01
MO Center= -6.9D-01, -5.9D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.357719 10 C s 168 11.773267 6 C px
227 -11.452675 8 C py 255 -9.535850 9 C px
225 8.759061 8 C s 197 8.356261 7 C px
256 -7.751635 9 C py 284 -6.539543 10 C px
167 6.440953 6 C s 22 5.644042 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.242630D-01
MO Center= 4.8D-01, -9.8D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.015015 8 C s 196 -9.203822 7 C s
51 8.556502 2 C s 22 -7.113619 1 Cl s
279 6.142258 10 C s 254 4.862478 9 C s
283 -4.622945 10 C s 76 -4.425715 3 C s
138 4.405508 5 C s 140 3.689715 5 C py
Vector 114 Occ=0.000000D+00 E= 6.399620D-01
MO Center= 7.0D-01, -1.7D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.586357 6 C px 283 -17.466686 10 C s
196 -16.334052 7 C s 227 -14.386353 8 C py
51 13.268913 2 C s 197 12.865691 7 C px
255 -11.810776 9 C px 284 -11.775761 10 C px
256 -11.630460 9 C py 225 11.170940 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477232D-01
MO Center= 1.2D+00, 4.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.801086 3 C s 283 13.139774 10 C s
284 12.950907 10 C px 254 -12.311273 9 C s
225 -11.315331 8 C s 255 11.150209 9 C px
139 10.026472 5 C px 196 9.970971 7 C s
168 -9.657897 6 C px 285 -9.430808 10 C py
Vector 116 Occ=0.000000D+00 E= 6.486998D-01
MO Center= -5.0D-01, -1.1D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 15.117933 6 C s 168 12.517777 6 C px
197 10.028735 7 C px 196 -9.269742 7 C s
284 -9.055794 10 C px 225 -8.757536 8 C s
227 -8.497864 8 C py 139 -7.538223 5 C px
254 6.609936 9 C s 140 6.434043 5 C py
Vector 117 Occ=0.000000D+00 E= 6.612498D-01
MO Center= 8.6D-01, 5.8D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.452382 7 C s 254 -12.422574 9 C s
284 9.308579 10 C px 80 8.953142 3 C s
140 -7.707883 5 C py 225 -7.693178 8 C s
167 -7.569870 6 C s 221 -7.171984 8 C s
250 6.543864 9 C s 279 -6.213355 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742554D-01
MO Center= 7.9D-01, -2.9D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.276202 8 C s 254 7.639044 9 C s
47 7.574656 2 C s 22 -5.954488 1 Cl s
196 -5.720908 7 C s 139 -4.976808 5 C px
284 -4.410662 10 C px 227 4.062706 8 C py
51 -3.920010 2 C s 76 -3.906105 3 C s
Vector 119 Occ=0.000000D+00 E= 6.780019D-01
MO Center= 8.9D-01, 2.4D-01, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.480420 2 C s 168 16.827440 6 C px
196 -15.862945 7 C s 80 -15.019608 3 C s
254 14.457935 9 C s 284 -12.005732 10 C px
140 11.644260 5 C py 227 -11.142088 8 C py
197 11.045125 7 C px 255 -10.442793 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830177D-01
MO Center= 1.6D-01, 1.6D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.360785 5 C px 138 10.216991 5 C s
47 10.108171 2 C s 225 10.059020 8 C s
196 -9.647195 7 C s 51 8.907771 2 C s
254 -7.475886 9 C s 283 -6.738388 10 C s
80 6.514880 3 C s 169 5.957658 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881087D-01
MO Center= 4.4D-01, 3.8D-02, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.286176 2 C s 225 -15.120131 8 C s
284 11.387041 10 C px 139 10.964672 5 C px
80 9.419208 3 C s 81 9.254742 3 C px
283 8.612236 10 C s 256 8.356395 9 C py
167 -7.888451 6 C s 285 -7.199652 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039383D-01
MO Center= 1.1D+00, 2.6D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.338378 8 C s 196 -9.912915 7 C s
283 -6.484332 10 C s 138 6.356372 5 C s
284 -6.353147 10 C px 6 4.880694 1 Cl s
22 -3.311471 1 Cl s 250 2.825488 9 C s
256 -2.810518 9 C py 47 2.347829 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094146D-01
MO Center= -1.2D-01, -1.9D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.855701 9 C s 80 20.212309 3 C s
284 13.139713 10 C px 196 11.355981 7 C s
51 -8.801354 2 C s 225 -8.538737 8 C s
139 8.140139 5 C px 140 -8.061125 5 C py
255 7.167828 9 C px 6 6.304090 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200383D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.085877 8 C s 196 -10.095021 7 C s
284 -7.081026 10 C px 51 -6.198868 2 C s
283 -5.048007 10 C s 254 4.830443 9 C s
138 4.743204 5 C s 76 -3.401811 3 C s
80 -3.281408 3 C s 81 -3.237175 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251763D-01
MO Center= 8.6D-01, -2.7D-02, 4.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.302153 3 C s 80 -5.617551 3 C s
283 -4.969442 10 C s 255 -4.801485 9 C px
227 -4.591595 8 C py 225 4.522252 8 C s
279 4.304918 10 C s 6 -4.133421 1 Cl s
284 -4.100429 10 C px 256 -3.661126 9 C py
Vector 126 Occ=0.000000D+00 E= 7.287305D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.220708 8 C s 51 15.295979 2 C s
192 -9.645820 7 C s 255 9.370500 9 C px
82 8.425204 3 C py 81 8.287467 3 C px
76 -7.972103 3 C s 283 7.501932 10 C s
140 -6.687111 5 C py 227 6.314893 8 C py
Vector 127 Occ=0.000000D+00 E= 7.479172D-01
MO Center= 1.5D-01, -5.8D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 23.966451 2 C s 80 -16.669701 3 C s
284 -14.392675 10 C px 255 -13.230273 9 C px
76 -12.389710 3 C s 227 -11.420996 8 C py
168 10.623782 6 C px 254 9.792047 9 C s
140 8.954823 5 C py 197 8.782931 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565493D-01
MO Center= 7.6D-01, 5.6D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.334310 2 C s 168 10.505114 6 C px
80 10.402408 3 C s 196 -9.023393 7 C s
81 8.916274 3 C px 225 -8.890076 8 C s
279 7.997352 10 C s 254 -7.668973 9 C s
250 -7.539450 9 C s 169 7.419361 6 C py
Vector 129 Occ=0.000000D+00 E= 7.674479D-01
MO Center= 1.2D+00, 3.4D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.022868 2 C s 225 -14.979162 8 C s
196 13.770210 7 C s 227 -12.839965 8 C py
80 -12.228490 3 C s 167 11.294699 6 C s
138 -11.103235 5 C s 139 -10.942285 5 C px
255 -10.930637 9 C px 197 8.414415 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704948D-01
MO Center= 1.1D+00, 1.4D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.566936 3 C s 51 -16.996026 2 C s
284 9.801994 10 C px 254 -9.570073 9 C s
138 9.101306 5 C s 256 6.966624 9 C py
225 -6.905845 8 C s 285 -6.605502 10 C py
255 6.216308 9 C px 283 5.932659 10 C s
Vector 131 Occ=0.000000D+00 E= 7.799459D-01
MO Center= 6.3D-01, 8.8D-02, -9.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.570611 2 C s 139 15.273832 5 C px
80 14.423385 3 C s 254 -13.312452 9 C s
285 -9.819480 10 C py 163 8.864421 6 C s
81 8.213330 3 C px 167 -8.034078 6 C s
196 -7.594148 7 C s 192 -7.443661 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828959D-01
MO Center= 2.0D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.778925 8 C s 51 -18.545591 2 C s
196 -18.398272 7 C s 221 -16.060149 8 C s
284 -13.113494 10 C px 226 -11.078232 8 C px
138 10.755760 5 C s 283 -10.808886 10 C s
250 10.394755 9 C s 254 8.372369 9 C s
Vector 133 Occ=0.000000D+00 E= 7.928008D-01
MO Center= 1.6D+00, 6.2D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.494108 8 C s 254 -22.500899 9 C s
283 -22.544190 10 C s 221 -14.699831 8 C s
139 14.523786 5 C px 138 14.124974 5 C s
80 12.430250 3 C s 250 11.596227 9 C s
256 -10.853731 9 C py 227 -8.839935 8 C py
Vector 134 Occ=0.000000D+00 E= 8.004841D-01
MO Center= 1.0D+00, -6.5D-03, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.448820 7 C s 139 -17.674724 5 C px
51 -17.507676 2 C s 225 -16.309165 8 C s
138 -14.981959 5 C s 192 -12.550716 7 C s
168 -11.304679 6 C px 163 10.134334 6 C s
167 9.340061 6 C s 80 -8.742127 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102912D-01
MO Center= 2.5D-02, 1.9D-02, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.113614 2 C s 138 -10.346403 5 C s
80 -10.222926 3 C s 196 8.776592 7 C s
22 -7.282399 1 Cl s 221 6.798802 8 C s
225 -5.905494 8 C s 192 -5.369033 7 C s
54 -4.946304 2 C pz 301 -4.375624 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120676D-01
MO Center= 8.2D-01, -8.8D-02, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.654212 2 C s 196 23.676883 7 C s
138 -13.691686 5 C s 254 -11.524668 9 C s
82 9.494333 3 C py 80 -9.108487 3 C s
167 -8.929009 6 C s 226 8.413952 8 C px
285 8.159837 10 C py 81 8.056278 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202198D-01
MO Center= 1.3D+00, 5.3D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.352302 9 C s 225 19.827882 8 C s
139 14.647277 5 C px 196 14.576518 7 C s
168 -14.192261 6 C px 140 -12.278643 5 C py
167 -12.058499 6 C s 256 -10.391291 9 C py
283 -10.006454 10 C s 250 9.023904 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281283D-01
MO Center= 1.5D+00, 1.3D+00, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.416450 8 C s 254 -16.772001 9 C s
139 11.891025 5 C px 80 11.717268 3 C s
168 -10.414866 6 C px 226 -10.311880 8 C px
283 -9.509129 10 C s 138 9.019567 5 C s
140 -8.205292 5 C py 169 7.652908 6 C py
Vector 139 Occ=0.000000D+00 E= 8.294557D-01
MO Center= 1.1D+00, 6.9D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -13.120236 8 C s 167 12.412354 6 C s
168 12.305493 6 C px 254 11.869270 9 C s
139 -10.217758 5 C px 192 -8.903225 7 C s
140 8.780789 5 C py 80 -8.368956 3 C s
284 -8.133996 10 C px 250 7.323067 9 C s
Vector 140 Occ=0.000000D+00 E= 8.420672D-01
MO Center= 7.5D-01, 8.3D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.847448 9 C s 80 -13.895041 3 C s
196 -13.028378 7 C s 139 -10.406736 5 C px
140 9.106062 5 C py 51 7.861372 2 C s
134 7.759503 5 C s 284 -7.184444 10 C px
168 6.291085 6 C px 221 -5.450907 8 C s
Vector 141 Occ=0.000000D+00 E= 8.522911D-01
MO Center= 5.2D-01, 2.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.713250 9 C s 225 -11.741503 8 C s
134 -11.066411 5 C s 256 9.694404 9 C py
283 9.401155 10 C s 76 9.113029 3 C s
196 -9.014496 7 C s 250 -8.190689 9 C s
51 7.732976 2 C s 227 5.857338 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543353D-01
MO Center= 9.5D-01, 3.2D-01, 1.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -12.906687 9 C s 76 11.780550 3 C s
51 9.608493 2 C s 196 9.584737 7 C s
168 -8.696835 6 C px 284 8.527178 10 C px
167 -8.428320 6 C s 279 7.939301 10 C s
80 6.940248 3 C s 134 -6.235336 5 C s
Vector 143 Occ=0.000000D+00 E= 8.701096D-01
MO Center= 7.5D-01, 1.3D-01, -9.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.252086 5 C s 80 -6.950441 3 C s
192 -6.164957 7 C s 196 5.834410 7 C s
225 5.461486 8 C s 221 -4.912930 8 C s
138 -3.670881 5 C s 81 -3.568529 3 C px
168 -3.559936 6 C px 281 -3.563173 10 C py
Vector 144 Occ=0.000000D+00 E= 8.772874D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.463020 6 C s 51 8.033662 2 C s
196 -7.974170 7 C s 225 6.145212 8 C s
254 5.108441 9 C s 76 -5.023616 3 C s
279 -4.303055 10 C s 284 -3.934770 10 C px
82 3.898273 3 C py 167 -3.638788 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866203D-01
MO Center= 5.0D-01, 5.3D-01, -6.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.702707 3 C s 138 8.752949 5 C s
279 8.191702 10 C s 196 -7.167531 7 C s
254 -6.734298 9 C s 168 6.039621 6 C px
163 -5.994002 6 C s 197 5.675170 7 C px
225 -4.519671 8 C s 109 -4.215012 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101821D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.120340 3 C s 139 4.385842 5 C px
284 4.144334 10 C px 254 -4.000773 9 C s
192 3.415141 7 C s 255 2.985228 9 C px
6 -2.695629 1 Cl s 283 2.656116 10 C s
168 -2.611919 6 C px 225 -2.623821 8 C s
Vector 147 Occ=0.000000D+00 E= 9.224430D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.238457 6 C s 192 -15.850467 7 C s
279 15.048968 10 C s 250 -14.186550 9 C s
134 -13.396197 5 C s 221 12.584218 8 C s
227 8.412053 8 C py 254 7.859877 9 C s
255 6.743587 9 C px 225 -6.075789 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382650D-01
MO Center= 3.1D-01, 9.1D-02, -8.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.933544 6 C s 192 -12.736633 7 C s
51 8.388642 2 C s 80 -7.423272 3 C s
227 -6.609171 8 C py 168 6.300443 6 C px
255 -6.057492 9 C px 134 -5.754380 5 C s
221 5.426498 8 C s 139 -5.352381 5 C px
Vector 149 Occ=0.000000D+00 E= 9.603071D-01
MO Center= 9.1D-01, 1.4D-01, -1.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.256325 5 C px 196 -11.045454 7 C s
51 10.815289 2 C s 80 9.851881 3 C s
47 -8.119097 2 C s 192 7.093053 7 C s
138 6.923507 5 C s 254 -5.740711 9 C s
168 5.649674 6 C px 81 5.237535 3 C px
Vector 150 Occ=0.000000D+00 E= 9.636923D-01
MO Center= 4.8D-01, -9.1D-02, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.674736 8 C py 80 10.864808 3 C s
283 10.202786 10 C s 255 9.705009 9 C px
284 9.634981 10 C px 225 -7.578215 8 C s
51 -7.247421 2 C s 256 7.167724 9 C py
197 -6.756778 7 C px 167 -6.607861 6 C s
Vector 151 Occ=0.000000D+00 E= 9.729290D-01
MO Center= 9.4D-01, 7.3D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.951219 2 C s 168 -11.887033 6 C px
225 10.827035 8 C s 197 -9.898268 7 C px
227 9.541687 8 C py 167 -8.161825 6 C s
165 7.430872 6 C py 51 -6.652050 2 C s
80 -6.333254 3 C s 221 -5.920854 8 C s
Vector 152 Occ=0.000000D+00 E= 9.930300D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.515883 6 C px 283 -7.380283 10 C s
51 6.551234 2 C s 196 -6.477908 7 C s
227 -5.584700 8 C py 197 5.097322 7 C px
82 4.692719 3 C py 225 4.648033 8 C s
163 4.446220 6 C s 81 4.374883 3 C px
Vector 153 Occ=0.000000D+00 E= 1.010951D+00
MO Center= 5.9D-01, 6.3D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.530756 8 C s 134 4.591812 5 C s
196 3.450152 7 C s 168 -2.954064 6 C px
279 -2.739185 10 C s 80 -2.588397 3 C s
81 -2.305813 3 C px 283 -2.046158 10 C s
139 -1.948613 5 C px 51 -1.863825 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018530D+00
MO Center= 4.5D-01, 1.4D-01, 7.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.840878 5 C py 163 -10.690975 6 C s
284 9.915475 10 C px 167 -8.722949 6 C s
280 -8.720700 10 C px 168 -8.340121 6 C px
227 8.000985 8 C py 255 7.703871 9 C px
47 -7.540245 2 C s 80 7.337407 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035495D+00
MO Center= 6.1D-01, 3.5D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.335848 2 C s 192 -9.217623 7 C s
279 7.081068 10 C s 51 -6.224044 2 C s
250 -5.679734 9 C s 221 5.060927 8 C s
167 4.918881 6 C s 76 -4.884032 3 C s
284 -4.320228 10 C px 225 4.150050 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077673D+00
MO Center= 5.0D-01, -7.5D-03, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.359296 5 C s 76 -8.680981 3 C s
51 -5.437462 2 C s 225 4.594642 8 C s
254 4.415278 9 C s 284 -4.361622 10 C px
196 -4.139822 7 C s 77 -3.941861 3 C px
163 -3.794025 6 C s 279 -3.208915 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086114D+00
MO Center= 3.7D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.834734 5 C s 136 -8.272853 5 C py
78 7.610260 3 C py 254 7.054608 9 C s
109 -5.895309 4 O s 139 -5.632588 5 C px
163 5.450630 6 C s 168 -4.897622 6 C px
80 -4.194755 3 C s 227 4.157168 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133537D+00
MO Center= 1.1D+00, 4.6D-03, 8.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.332463 9 C s 221 18.906428 8 C s
192 -18.381326 7 C s 134 -17.006174 5 C s
279 15.867842 10 C s 163 14.390569 6 C s
252 -9.649492 9 C py 222 -8.711644 8 C px
80 8.043627 3 C s 47 7.981219 2 C s
Vector 159 Occ=0.000000D+00 E= 1.149631D+00
MO Center= 8.8D-01, 3.0D-01, 1.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.685032 10 C s 250 -11.941088 9 C s
221 6.896486 8 C s 136 6.758995 5 C py
135 -6.052592 5 C px 281 5.825602 10 C py
168 4.883435 6 C px 227 -4.795627 8 C py
163 -4.760403 6 C s 197 4.762680 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153931D+00
MO Center= 1.2D-01, -5.4D-03, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.495944 5 C px 163 -6.263210 6 C s
77 5.805750 3 C px 76 5.428893 3 C s
168 -5.113197 6 C px 196 4.902971 7 C s
283 4.726430 10 C s 284 4.712864 10 C px
250 4.349912 9 C s 192 4.139800 7 C s
Vector 161 Occ=0.000000D+00 E= 1.168233D+00
MO Center= 4.8D-01, 1.4D-01, -1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.132891 10 C s 250 -12.422598 9 C s
221 11.386726 8 C s 254 10.852159 9 C s
80 -8.742515 3 C s 192 -8.654850 7 C s
139 -8.222542 5 C px 281 8.196128 10 C py
136 7.541142 5 C py 135 -6.182103 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182042D+00
MO Center= 2.7D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.317711 3 C s 135 7.061816 5 C px
136 6.959218 5 C py 80 -6.826889 3 C s
134 -6.570883 5 C s 163 -6.441077 6 C s
279 6.117760 10 C s 221 5.564874 8 C s
196 4.984768 7 C s 225 4.845271 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194524D+00
MO Center= 7.5D-01, -5.4D-02, 4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.172789 9 C s 134 8.380664 5 C s
76 -7.760249 3 C s 139 -7.238619 5 C px
135 -6.195841 5 C px 80 -5.550922 3 C s
51 -5.427715 2 C s 283 4.584162 10 C s
279 4.454053 10 C s 82 -3.840311 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199061D+00
MO Center= 6.0D-01, 4.8D-01, 2.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.504839 10 C s 136 7.835346 5 C py
254 7.648437 9 C s 192 -7.521478 7 C s
134 -7.179260 5 C s 138 -7.209128 5 C s
164 7.209939 6 C px 139 -6.613699 5 C px
80 -6.294608 3 C s 135 -6.116256 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224914D+00
MO Center= 1.1D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.615120 9 C s 80 5.386989 3 C s
76 -4.372072 3 C s 225 -4.378051 8 C s
196 -4.225144 7 C s 136 -3.153266 5 C py
109 3.101778 4 O s 138 2.950557 5 C s
284 2.954923 10 C px 51 -2.770989 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235888D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.914608 6 C s 279 -4.653807 10 C s
80 -2.278015 3 C s 136 -2.219394 5 C py
82 2.205569 3 C py 192 -2.152226 7 C s
81 2.071928 3 C px 51 2.000207 2 C s
221 -1.845700 8 C s 281 -1.814985 10 C py
Vector 167 Occ=0.000000D+00 E= 1.242988D+00
MO Center= 2.9D-01, 4.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.559817 5 C s 163 -13.446586 6 C s
192 13.476406 7 C s 279 -11.302982 10 C s
250 10.600639 9 C s 135 9.349849 5 C px
221 -8.589162 8 C s 281 -7.672628 10 C py
252 6.161676 9 C py 164 -6.008094 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252053D+00
MO Center= 1.5D-01, 2.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.033409 6 C s 167 9.741632 6 C s
134 -9.670368 5 C s 51 -8.057517 2 C s
139 -7.970052 5 C px 221 7.527029 8 C s
47 -7.424529 2 C s 168 7.383682 6 C px
80 -6.532884 3 C s 254 6.476751 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263147D+00
MO Center= -5.1D-01, 3.7D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.927895 5 C px 80 6.114999 3 C s
279 4.900695 10 C s 284 4.910911 10 C px
134 -4.868611 5 C s 250 -4.694338 9 C s
254 -4.573346 9 C s 167 -4.514135 6 C s
285 -4.163529 10 C py 255 3.861210 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277276D+00
MO Center= 6.4D-01, 3.5D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.120723 10 C s 76 -10.853088 3 C s
135 -10.615318 5 C px 51 -9.041763 2 C s
221 7.549751 8 C s 139 -6.952901 5 C px
254 6.606219 9 C s 77 -6.114540 3 C px
82 -5.738720 3 C py 167 5.279386 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289255D+00
MO Center= -8.3D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.239392 10 C s 134 -15.109165 5 C s
250 -12.070599 9 C s 221 9.834883 8 C s
163 9.229540 6 C s 192 -8.960112 7 C s
281 8.067823 10 C py 135 -8.025287 5 C px
196 6.726418 7 C s 251 5.316914 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297356D+00
MO Center= -1.0D+00, 3.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.743667 2 C s 105 -5.744392 4 O s
134 -5.467798 5 C s 51 -4.912185 2 C s
78 4.561952 3 C py 80 3.645667 3 C s
254 -3.168361 9 C s 192 -3.011042 7 C s
76 -2.944790 3 C s 6 -2.790478 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315214D+00
MO Center= 1.8D-01, 2.8D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.838227 2 C s 225 -10.336645 8 C s
47 9.739965 2 C s 279 -6.847840 10 C s
76 -6.210060 3 C s 81 6.023038 3 C px
136 -5.326807 5 C py 80 4.942084 3 C s
78 4.779653 3 C py 254 -4.434403 9 C s
Vector 174 Occ=0.000000D+00 E= 1.315633D+00
MO Center= 6.1D-01, 6.4D-01, 5.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.383710 9 C s 76 10.704574 3 C s
167 -9.064914 6 C s 279 8.816198 10 C s
51 8.400888 2 C s 284 7.622662 10 C px
196 7.554139 7 C s 134 -6.890619 5 C s
138 -6.571366 5 C s 227 6.143038 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335186D+00
MO Center= 1.1D+00, 1.0D-01, -2.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.977152 10 C s 51 3.939611 2 C s
192 -3.834467 7 C s 80 -3.624314 3 C s
283 -3.037897 10 C s 196 -2.878052 7 C s
47 2.847583 2 C s 284 -2.818797 10 C px
140 2.804228 5 C py 168 2.767085 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347228D+00
MO Center= 8.9D-01, 1.2D+00, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.298495 7 C s 279 -10.501442 10 C s
76 8.794337 3 C s 164 -7.822085 6 C px
135 7.721923 5 C px 134 -6.948486 5 C s
225 -6.950785 8 C s 196 -6.669698 7 C s
80 6.452917 3 C s 163 -5.420801 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358918D+00
MO Center= 9.0D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.439153 5 C s 250 -8.299848 9 C s
227 6.798212 8 C py 167 -6.432853 6 C s
80 -6.140059 3 C s 197 -6.024485 7 C px
168 -5.775504 6 C px 254 5.696189 9 C s
223 -5.033503 8 C py 138 -4.724292 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365782D+00
MO Center= 5.7D-01, 3.7D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.417732 7 C s 279 -7.392132 10 C s
227 7.283263 8 C py 167 -7.085033 6 C s
251 -6.182638 9 C px 255 6.209540 9 C px
168 -5.635044 6 C px 223 -5.626694 8 C py
47 -5.252499 2 C s 105 4.804513 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384358D+00
MO Center= 2.6D-01, 5.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.858090 3 C s 51 -13.084904 2 C s
225 11.831008 8 C s 134 -11.280200 5 C s
135 9.791980 5 C px 168 -9.046533 6 C px
163 -8.816346 6 C s 77 8.088323 3 C px
221 6.335718 8 C s 192 -5.657442 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396349D+00
MO Center= -4.2D-01, 6.5D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.673124 2 C s 82 4.915790 3 C py
250 -4.774315 9 C s 280 4.726161 10 C px
163 4.667030 6 C s 78 4.129536 3 C py
135 -4.059927 5 C px 136 -3.923579 5 C py
221 3.452696 8 C s 134 3.414630 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401900D+00
MO Center= -2.4D-01, 6.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.338354 3 C s 254 6.050590 9 C s
196 -5.753865 7 C s 81 -5.572159 3 C px
136 -5.489942 5 C py 47 5.459245 2 C s
51 -5.411929 2 C s 167 5.234324 6 C s
163 4.605179 6 C s 78 4.054900 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419946D+00
MO Center= 3.9D-01, 8.6D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.981589 2 C s 192 -5.505251 7 C s
134 -5.268535 5 C s 77 3.130414 3 C px
135 2.925692 5 C px 225 2.811001 8 C s
138 2.597058 5 C s 283 -2.485618 10 C s
254 -2.466736 9 C s 6 -2.438664 1 Cl s
Vector 183 Occ=0.000000D+00 E= 1.439299D+00
MO Center= 1.1D+00, 7.9D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.587688 9 C s 280 -7.426264 10 C px
251 -6.299081 9 C px 196 5.277499 7 C s
279 -4.912458 10 C s 225 -4.645417 8 C s
136 4.116580 5 C py 138 -3.569634 5 C s
168 -3.448935 6 C px 283 3.300837 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456337D+00
MO Center= 6.7D-01, 4.0D-01, -3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.292760 5 C s 279 -10.406458 10 C s
163 -9.238490 6 C s 105 -8.995877 4 O s
76 8.421888 3 C s 168 -5.009194 6 C px
283 4.863616 10 C s 280 -4.710282 10 C px
80 -4.634974 3 C s 221 4.595962 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464712D+00
MO Center= -5.2D-02, -1.6D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.260569 3 C s 254 -7.952190 9 C s
250 7.448907 9 C s 284 7.292241 10 C px
192 6.286903 7 C s 280 -6.018378 10 C px
225 -5.549078 8 C s 255 5.443762 9 C px
139 5.091552 5 C px 283 4.897799 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470029D+00
MO Center= 1.0D+00, 1.6D-01, -2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.615524 10 C s 134 -10.576983 5 C s
254 -8.206525 9 C s 225 7.032945 8 C s
80 6.582587 3 C s 139 6.173545 5 C px
163 -6.082876 6 C s 283 -5.436887 10 C s
192 4.873644 7 C s 138 4.652743 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485682D+00
MO Center= 9.8D-01, 5.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.882595 10 C s 225 7.317057 8 C s
250 -6.630684 9 C s 134 -6.277115 5 C s
136 5.196445 5 C py 283 -5.078741 10 C s
76 -4.750562 3 C s 256 -4.650193 9 C py
51 4.554063 2 C s 196 -4.298111 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498463D+00
MO Center= 1.1D+00, 1.2D-01, -8.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.695724 7 C s 225 -7.468555 8 C s
76 6.875920 3 C s 250 -6.334880 9 C s
284 6.125397 10 C px 51 5.496477 2 C s
105 4.892220 4 O s 77 4.726672 3 C px
279 4.164366 10 C s 254 -4.091327 9 C s
Vector 189 Occ=0.000000D+00 E= 1.504745D+00
MO Center= 9.5D-01, -3.5D-01, -4.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.174845 10 C s 250 -8.674783 9 C s
80 -7.311100 3 C s 134 -7.302375 5 C s
192 7.084715 7 C s 76 6.141278 3 C s
275 -4.702245 10 C s 254 4.478855 9 C s
138 -4.143794 5 C s 47 4.000026 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509352D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.566851 9 C s 192 -7.758445 7 C s
221 -6.188333 8 C s 223 5.304450 8 C py
279 4.228159 10 C s 252 4.177764 9 C py
134 3.362571 5 C s 196 3.188737 7 C s
227 -2.958946 8 C py 283 -2.631192 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516236D+00
MO Center= 1.2D+00, 1.6D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.176867 5 C s 250 -10.925752 9 C s
80 -9.640036 3 C s 139 -8.283957 5 C px
254 8.121499 9 C s 280 7.904016 10 C px
279 6.363363 10 C s 251 6.134286 9 C px
285 4.645421 10 C py 76 -4.620208 3 C s
Vector 192 Occ=0.000000D+00 E= 1.525441D+00
MO Center= 1.3D+00, 5.2D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.511642 9 C s 221 -11.756003 8 C s
163 10.269318 6 C s 252 8.151594 9 C py
136 -7.732008 5 C py 223 7.445031 8 C py
76 7.082885 3 C s 227 -7.084648 8 C py
283 -6.856206 10 C s 255 -6.687580 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545084D+00
MO Center= 1.9D+00, 1.3D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.589058 8 C s 250 6.989137 9 C s
139 6.634969 5 C px 134 -6.291687 5 C s
167 -5.844148 6 C s 51 5.045533 2 C s
221 -4.903447 8 C s 227 3.896179 8 C py
223 -3.706383 8 C py 80 3.669524 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547215D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.344767 5 C s 192 -7.858752 7 C s
80 6.204737 3 C s 163 -6.033694 6 C s
255 5.910991 9 C px 225 -4.728868 8 C s
221 4.698800 8 C s 51 -4.304366 2 C s
283 4.133978 10 C s 222 -3.774369 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561989D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.388566 5 C py 163 -6.895903 6 C s
165 6.347796 6 C py 164 6.241465 6 C px
135 6.184184 5 C px 196 6.152920 7 C s
134 5.998830 5 C s 51 5.818171 2 C s
167 -5.840738 6 C s 105 5.656217 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574861D+00
MO Center= 1.3D+00, 3.5D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.820089 10 C s 221 6.613761 8 C s
136 6.544598 5 C py 192 -6.118968 7 C s
250 -5.689923 9 C s 252 -4.393390 9 C py
164 3.790193 6 C px 223 -3.641671 8 C py
281 3.409734 10 C py 255 3.232123 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581214D+00
MO Center= 1.3D+00, 5.7D-02, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.600604 8 C s 80 -9.161731 3 C s
254 7.601348 9 C s 138 -6.852201 5 C s
169 -6.399854 6 C py 196 6.149539 7 C s
192 -5.281811 7 C s 197 -4.957956 7 C px
139 -4.908719 5 C px 285 4.571125 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599533D+00
MO Center= -5.2D-02, -2.2D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.260012 2 C s 283 -7.115250 10 C s
225 6.439738 8 C s 254 -6.377792 9 C s
196 6.038402 7 C s 250 -5.358991 9 C s
136 -5.330328 5 C py 280 5.108901 10 C px
227 -4.851224 8 C py 221 -4.747510 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626861D+00
MO Center= 1.3D-01, 4.5D-01, 4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.987691 5 C py 279 9.163914 10 C s
163 -8.258702 6 C s 192 7.524049 7 C s
281 6.829004 10 C py 168 -6.689321 6 C px
196 6.565431 7 C s 76 6.318762 3 C s
165 5.304442 6 C py 78 -4.589354 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635611D+00
MO Center= 1.1D+00, 4.4D-01, -9.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.688666 7 C s 134 13.155387 5 C s
279 -11.479509 10 C s 163 -10.418111 6 C s
221 -10.024994 8 C s 250 9.904383 9 C s
47 -6.735527 2 C s 281 -4.935855 10 C py
222 4.511291 8 C px 252 4.447227 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656069D+00
MO Center= 9.3D-02, 6.1D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.078154 8 C s 47 8.861133 2 C s
163 -6.786008 6 C s 168 -6.506698 6 C px
51 -5.871134 2 C s 134 5.221310 5 C s
165 4.894200 6 C py 136 4.789908 5 C py
135 4.041303 5 C px 43 -4.005814 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675554D+00
MO Center= -1.8D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.770665 2 C s 80 -16.538930 3 C s
134 16.439964 5 C s 279 -15.240945 10 C s
254 11.748641 9 C s 76 -11.038093 3 C s
47 9.574231 2 C s 138 -8.401280 5 C s
163 -8.400255 6 C s 284 -7.069563 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688281D+00
MO Center= 1.4D+00, 3.9D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.472838 8 C s 196 -15.737312 7 C s
221 -11.798538 8 C s 138 8.262647 5 C s
192 7.954742 7 C s 283 -7.640897 10 C s
226 -7.191413 8 C px 134 -6.564504 5 C s
250 6.207261 9 C s 284 -5.724829 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695658D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.893549 8 C s 221 -17.410386 8 C s
192 16.180101 7 C s 250 14.692507 9 C s
196 -14.560715 7 C s 279 -12.626031 10 C s
138 11.028305 5 C s 283 -9.899272 10 C s
51 -9.241911 2 C s 163 -9.210757 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704148D+00
MO Center= 1.1D+00, 8.3D-01, 1.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.533729 9 C s 163 18.885893 6 C s
51 18.338140 2 C s 139 14.277078 5 C px
192 -12.473641 7 C s 196 11.455923 7 C s
225 10.807918 8 C s 140 -10.101692 5 C py
283 -9.742642 10 C s 167 -9.508298 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708680D+00
MO Center= 8.4D-01, -5.9D-01, 4.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.592674 7 C s 279 -16.886008 10 C s
51 -14.064140 2 C s 250 13.017862 9 C s
134 9.631945 5 C s 254 -8.370735 9 C s
163 -8.220388 6 C s 140 -7.797693 5 C py
168 -7.121935 6 C px 221 -5.994344 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746614D+00
MO Center= 9.5D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.882287 7 C s 76 7.822921 3 C s
134 -7.853183 5 C s 138 -6.832828 5 C s
47 -6.625221 2 C s 163 6.321856 6 C s
72 -4.309848 3 C s 225 -4.180683 8 C s
80 -4.052555 3 C s 105 4.056049 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779981D+00
MO Center= 6.6D-01, 5.1D-01, 8.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.732785 2 C s 80 4.687064 3 C s
135 4.037677 5 C px 138 3.773263 5 C s
225 3.734763 8 C s 76 3.307525 3 C s
254 -2.824923 9 C s 285 -2.632468 10 C py
51 -2.545251 2 C s 78 2.527518 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815344D+00
MO Center= -7.3D-01, 3.2D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.928483 2 C s 51 -9.853388 2 C s
168 -7.277475 6 C px 135 5.836801 5 C px
77 5.751476 3 C px 80 5.079385 3 C s
134 -4.841468 5 C s 140 -4.683736 5 C py
225 4.609921 8 C s 255 4.517871 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852125D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.990743 6 C px 227 -8.387187 8 C py
167 7.754298 6 C s 197 7.297009 7 C px
134 -6.293219 5 C s 255 -5.795093 9 C px
51 5.302573 2 C s 165 -5.235093 6 C py
140 5.101009 5 C py 136 -5.054807 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870742D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.674821 5 C s 250 7.453752 9 C s
279 -7.236797 10 C s 163 -6.381032 6 C s
281 -5.043317 10 C py 76 -4.526876 3 C s
6 3.746581 1 Cl s 330 3.418673 14 H s
221 -3.051697 8 C s 168 2.768972 6 C px
Vector 212 Occ=0.000000D+00 E= 1.894953D+00
MO Center= 1.9D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.410261 1 Cl s 227 5.907145 8 C py
197 -4.587449 7 C px 283 4.576705 10 C s
255 4.462417 9 C px 47 -3.890418 2 C s
284 3.708228 10 C px 168 -3.683665 6 C px
167 -3.307282 6 C s 169 -3.249219 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919894D+00
MO Center= -7.3D-01, -1.3D-01, -7.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.117072 1 Cl s 225 -4.371418 8 C s
47 -3.683091 2 C s 22 -3.408671 1 Cl s
37 -3.255841 1 Cl dzz 139 -3.161482 5 C px
32 -3.115703 1 Cl dxx 35 -3.107511 1 Cl dyy
135 -2.830108 5 C px 167 2.484145 6 C s
Vector 214 Occ=0.000000D+00 E= 1.947447D+00
MO Center= 4.6D-01, 6.8D-01, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.459867 6 C s 227 -4.160777 8 C py
197 3.987898 7 C px 284 -3.371116 10 C px
255 -3.287590 9 C px 283 -3.243828 10 C s
340 3.209331 15 H s 51 -3.178300 2 C s
169 3.166505 6 C py 138 2.972583 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970275D+00
MO Center= -5.9D-01, 4.0D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.211033 1 Cl s 279 7.191085 10 C s
250 -4.491454 9 C s 136 4.405731 5 C py
281 3.000815 10 C py 135 -2.806708 5 C px
47 -2.694657 2 C s 35 -2.228115 1 Cl dyy
254 2.232805 9 C s 22 -2.210192 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054002D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.982449 2 C s 6 -6.167346 1 Cl s
43 -4.598494 2 C s 90 3.853507 3 C dxx
105 -3.608977 4 O s 72 2.873598 3 C s
64 -2.797509 2 C dyy 148 -2.726270 5 C dxx
22 2.648778 1 Cl s 66 -2.656958 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127061D+00
MO Center= 2.3D+00, -2.1D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.210928 8 C s 223 -4.265526 8 C py
135 4.231490 5 C px 251 -3.948003 9 C px
280 -3.274316 10 C px 136 3.185478 5 C py
279 -3.192035 10 C s 294 3.189370 10 C dxy
252 -3.039291 9 C py 165 2.918727 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151261D+00
MO Center= 2.0D+00, 1.8D-02, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.833231 9 C s 279 -4.846266 10 C s
265 4.302294 9 C dxy 294 3.684238 10 C dxy
236 3.595949 8 C dxy 51 3.577981 2 C s
223 3.073443 8 C py 254 2.414553 9 C s
136 -2.385732 5 C py 196 -2.270296 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188695D+00
MO Center= 5.9D-01, 1.2D+00, -3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.917744 7 C s 134 -3.190040 5 C s
207 -3.013473 7 C dxy 135 2.855239 5 C px
51 2.791472 2 C s 225 -2.581120 8 C s
151 -2.535242 5 C dyy 164 -2.487472 6 C px
238 -2.093300 8 C dyy 178 -2.029628 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.200776D+00
MO Center= 8.5D-01, 9.3D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.280557 8 C dyy 265 -4.630364 9 C dxy
207 4.024736 7 C dxy 279 4.017527 10 C s
178 3.932456 6 C dxy 294 -3.723582 10 C dxy
136 3.429183 5 C py 206 -3.287686 7 C dxx
130 -3.187964 5 C s 246 -3.087198 9 C s
Vector 221 Occ=0.000000D+00 E= 2.239779D+00
MO Center= 3.1D-01, 7.1D-01, 7.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.686097 3 C s 275 -5.393666 10 C s
134 -5.051253 5 C s 151 4.730294 5 C dyy
177 -4.519564 6 C dxx 149 -4.146842 5 C dxy
130 4.123057 5 C s 296 -3.599395 10 C dyy
196 -3.528631 7 C s 188 3.416530 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295350D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.689860 16 H s 149 4.284992 5 C dxy
246 4.024871 9 C s 91 4.004652 3 C dxy
293 -3.917757 10 C dxx 296 -3.933165 10 C dyy
76 3.569144 3 C s 148 3.559870 5 C dxx
275 -3.541220 10 C s 267 3.419673 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396460D+00
MO Center= 3.3D-01, 3.7D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.338274 10 C dxy 350 -6.337095 16 H s
178 -5.033351 6 C dxy 148 -4.945506 5 C dxx
254 -4.725057 9 C s 296 4.642455 10 C dyy
284 4.507249 10 C px 320 -4.158756 13 H s
225 -4.040696 8 C s 151 4.001470 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423569D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.640961 9 C s 51 -2.163738 2 C s
196 2.152416 7 C s 320 1.826936 13 H s
330 -1.819188 14 H s 235 1.804871 8 C dxx
17 1.648366 1 Cl py 77 -1.651890 3 C px
148 1.654864 5 C dxx 178 1.580948 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455678D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.381464 7 C s 225 -2.301855 8 C s
140 -2.183069 5 C py 47 2.153325 2 C s
284 2.106064 10 C px 255 2.082923 9 C px
178 -1.872347 6 C dxy 283 1.810228 10 C s
51 -1.776933 2 C s 320 -1.724652 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471499D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.665599 15 H s 265 10.040499 9 C dxy
350 -8.532947 16 H s 294 8.201690 10 C dxy
267 -7.925626 9 C dyy 250 6.773310 9 C s
296 6.715801 10 C dyy 330 -6.514730 14 H s
235 6.292915 8 C dxx 246 -6.190197 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517146D+00
MO Center= -2.2D+00, -1.5D+00, -4.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.506019 3 C s 51 5.397052 2 C s
134 3.942453 5 C s 225 -2.931013 8 C s
81 2.456359 3 C px 47 2.205880 2 C s
168 2.111158 6 C px 82 2.071533 3 C py
196 -1.738421 7 C s 139 1.622665 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552397D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.715642 3 C s 284 6.495451 10 C px
283 4.459959 10 C s 225 -4.414274 8 C s
254 -4.387163 9 C s 168 -4.288124 6 C px
279 4.068233 10 C s 255 4.046463 9 C px
196 3.790621 7 C s 47 -3.685062 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564615D+00
MO Center= -2.1D+00, -1.6D+00, -5.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.920790 2 C s 50 -1.719022 2 C pz
151 1.479397 5 C dyy 265 1.417930 9 C dxy
294 1.304057 10 C dxy 16 -1.245959 1 Cl px
105 1.223440 4 O s 78 1.211604 3 C py
225 1.186619 8 C s 17 -1.162550 1 Cl py
Vector 230 Occ=0.000000D+00 E= 2.636391D+00
MO Center= -1.6D+00, -5.1D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.407226 2 C s 149 -3.684575 5 C dxy
196 -3.183373 7 C s 250 -3.188169 9 C s
91 -3.083367 3 C dxy 81 2.964136 3 C px
82 2.969247 3 C py 134 2.509609 5 C s
296 -2.476481 10 C dyy 168 2.378777 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647615D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.696341 3 C s 284 3.936211 10 C px
51 -3.877844 2 C s 105 3.851538 4 O s
254 -3.811933 9 C s 255 3.505980 9 C px
285 -3.103537 10 C py 227 2.657571 8 C py
283 2.647016 10 C s 78 -2.590397 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675416D+00
MO Center= -1.4D+00, -3.4D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.140739 10 C s 196 4.233757 7 C s
149 -4.016594 5 C dxy 51 3.622260 2 C s
91 -3.591125 3 C dxy 138 -3.463864 5 C s
296 -3.365601 10 C dyy 250 -3.308561 9 C s
350 3.293678 16 H s 275 -3.253757 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732541D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604063 4 O s 78 -5.646839 3 C py
107 -4.476935 4 O py 47 -4.395724 2 C s
134 -4.383974 5 C s 51 -3.998896 2 C s
91 3.668795 3 C dxy 109 3.616132 4 O s
77 3.355186 3 C px 72 -3.143878 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801829D+00
MO Center= -1.0D+00, -8.3D-01, 8.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.981574 1 Cl s 105 -3.226804 4 O s
225 2.743895 8 C s 51 -2.696646 2 C s
134 2.565553 5 C s 196 -2.043390 7 C s
279 -1.600207 10 C s 78 1.572935 3 C py
22 1.481975 1 Cl s 138 1.418948 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819345D+00
MO Center= 8.5D-01, -7.9D-02, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.175977 1 Cl s 51 -3.143728 2 C s
80 2.594742 3 C s 138 2.198347 5 C s
250 2.070168 9 C s 139 2.023304 5 C px
47 -1.922655 2 C s 254 -1.869802 9 C s
196 -1.780291 7 C s 279 -1.666055 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916104D+00
MO Center= -1.9D-01, -4.2D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.993549 3 C s 47 3.044088 2 C s
300 -2.847085 11 H s 196 -2.685587 7 C s
285 -2.559227 10 C py 76 -2.265998 3 C s
256 2.165480 9 C py 284 2.027474 10 C px
138 1.871422 5 C s 255 1.862493 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964916D+00
MO Center= 2.2D+00, 2.4D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.151785 8 C pz 279 0.976798 10 C s
216 -0.880146 8 C pz 196 -0.865256 7 C s
352 -0.858365 16 H s 302 0.841417 11 H s
76 -0.825873 3 C s 278 -0.761856 10 C pz
135 -0.753619 5 C px 168 0.703414 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972412D+00
MO Center= 1.9D+00, 5.5D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.380905 2 C s 139 2.645132 5 C px
254 -2.479846 9 C s 82 2.078047 3 C py
81 1.730783 3 C px 279 -1.669719 10 C s
283 -1.650716 10 C s 135 1.381689 5 C px
83 -1.360261 3 C pz 227 -1.317718 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986811D+00
MO Center= -2.0D-01, -3.8D-01, 5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.264019 9 C s 51 4.053632 2 C s
310 3.938579 12 H s 80 -3.453124 3 C s
340 3.339309 15 H s 134 2.694657 5 C s
77 -2.531893 3 C px 284 -2.235799 10 C px
48 2.103771 2 C px 135 -2.092515 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011653D+00
MO Center= 1.7D+00, 6.6D-02, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.872938 2 C s 254 -3.700347 9 C s
340 -3.120134 15 H s 330 -2.599363 14 H s
310 2.502556 12 H s 196 2.371492 7 C s
139 2.308764 5 C px 250 -2.020513 9 C s
252 -1.974553 9 C py 167 -1.717527 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034810D+00
MO Center= 6.9D-01, 2.5D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.024084 2 C s 310 -2.497109 12 H s
81 1.962796 3 C px 139 1.624010 5 C px
163 1.534682 6 C s 43 1.386826 2 C s
135 -1.388095 5 C px 168 1.364659 6 C px
254 -1.218049 9 C s 83 -1.198402 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060559D+00
MO Center= 9.5D-02, -2.0D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.192381 2 C s 300 -3.897783 11 H s
76 -3.293598 3 C s 78 2.572127 3 C py
163 2.385121 6 C s 135 -2.132031 5 C px
48 1.827804 2 C px 350 1.736309 16 H s
136 -1.485636 5 C py 77 -1.454353 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091812D+00
MO Center= -9.0D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.605857 2 C s 279 2.495114 10 C s
47 -2.297507 2 C s 196 -2.071561 7 C s
134 -1.908371 5 C s 76 1.759385 3 C s
250 -1.754370 9 C s 78 -1.614760 3 C py
310 1.523285 12 H s 254 1.177204 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134306D+00
MO Center= 6.7D-01, 9.6D-01, 1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.814355 13 H s 350 -4.210625 16 H s
163 3.836349 6 C s 281 -3.363827 10 C py
159 -3.210496 6 C s 279 -3.148197 10 C s
196 3.078458 7 C s 250 3.043024 9 C s
165 -2.712813 6 C py 192 -2.521627 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149641D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.634994 14 H s 134 3.610828 5 C s
225 3.365939 8 C s 51 3.179188 2 C s
283 -3.184203 10 C s 76 -2.997616 3 C s
222 -3.010697 8 C px 163 -2.634372 6 C s
47 2.556353 2 C s 221 2.358732 8 C s
Vector 246 Occ=0.000000D+00 E= 3.195925D+00
MO Center= 1.2D+00, 1.4D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.066735 2 C s 167 -3.875008 6 C s
135 3.728892 5 C px 47 3.547798 2 C s
221 3.477868 8 C s 139 3.422119 5 C px
254 -3.433583 9 C s 279 -3.187405 10 C s
196 3.154751 7 C s 105 -3.054228 4 O s
Vector 247 Occ=0.000000D+00 E= 3.228292D+00
MO Center= 4.6D-01, 3.1D-01, 8.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.563605 3 C s 225 2.487665 8 C s
284 -2.423803 10 C px 167 1.868826 6 C s
81 -1.834248 3 C px 283 -1.795953 10 C s
149 1.648675 5 C dxy 227 -1.598285 8 C py
255 -1.525735 9 C px 80 -1.502454 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248087D+00
MO Center= 1.2D+00, 2.4D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.990588 2 C s 47 1.816011 2 C s
300 -1.629403 11 H s 284 -1.485191 10 C px
221 1.430446 8 C s 196 -1.400116 7 C s
168 1.240113 6 C px 80 -1.177190 3 C s
197 1.068051 7 C px 255 -1.008134 9 C px
Vector 249 Occ=0.000000D+00 E= 3.270934D+00
MO Center= 6.9D-01, 6.3D-01, 5.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.504914 6 C s 168 3.185400 6 C px
196 -3.081077 7 C s 254 2.902347 9 C s
105 -2.630967 4 O s 284 -2.590006 10 C px
140 2.320841 5 C py 350 -2.109058 16 H s
296 1.909095 10 C dyy 255 -1.868929 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279942D+00
MO Center= 1.6D+00, 6.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.305505 6 C px 196 -2.186254 7 C s
51 1.752281 2 C s 254 1.602081 9 C s
140 1.332640 5 C py 167 1.291052 6 C s
284 -1.195982 10 C px 197 1.159463 7 C px
300 -1.059966 11 H s 255 -1.042985 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303446D+00
MO Center= 4.4D-02, 7.1D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.365111 4 O s 80 2.703559 3 C s
167 -2.698479 6 C s 279 2.436316 10 C s
254 -2.422675 9 C s 140 -2.324293 5 C py
168 -2.317797 6 C px 221 2.195862 8 C s
109 -2.042304 4 O s 250 -2.012916 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336326D+00
MO Center= -3.9D-01, -1.1D-01, 5.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.799381 2 C s 310 2.625803 12 H s
51 2.595001 2 C s 225 2.293801 8 C s
48 2.278358 2 C px 139 2.063932 5 C px
167 -1.958994 6 C s 300 -1.700109 11 H s
82 1.594536 3 C py 254 -1.513055 9 C s
Vector 253 Occ=0.000000D+00 E= 3.340153D+00
MO Center= 1.9D-01, 3.6D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.047979 4 O s 80 5.713071 3 C s
134 -3.273842 5 C s 284 3.002133 10 C px
254 -2.815717 9 C s 250 2.692209 9 C s
225 -2.585008 8 C s 47 -2.437152 2 C s
78 -2.210378 3 C py 255 2.213391 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364869D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.321304 4 O s 51 4.503324 2 C s
134 3.879974 5 C s 279 -3.699481 10 C s
80 3.386308 3 C s 221 -3.006033 8 C s
163 -2.462378 6 C s 252 2.425149 9 C py
250 2.394565 9 C s 281 -2.306567 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383798D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.810559 5 C s 221 -6.559489 8 C s
279 -6.310762 10 C s 250 6.045441 9 C s
225 4.814366 8 C s 163 -4.669057 6 C s
281 -4.156150 10 C py 252 3.630274 9 C py
283 -3.285649 10 C s 135 3.135447 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419404D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.433839 9 C s 105 -3.286505 4 O s
320 2.308504 13 H s 47 2.205119 2 C s
164 2.208756 6 C px 78 2.144086 3 C py
280 -2.016319 10 C px 300 -1.905842 11 H s
279 -1.890446 10 C s 169 -1.763531 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437707D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.535642 5 C s 300 -3.143255 11 H s
47 -2.979585 2 C s 43 2.491858 2 C s
225 2.198783 8 C s 51 -2.076593 2 C s
62 -1.921283 2 C dxy 105 -1.889271 4 O s
310 -1.730956 12 H s 281 -1.703699 10 C py
Vector 258 Occ=0.000000D+00 E= 3.462778D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.106578 9 C s 76 -2.292393 3 C s
134 1.817951 5 C s 80 -1.806519 3 C s
283 -1.526803 10 C s 285 1.439381 10 C py
139 -1.365418 5 C px 256 -1.281015 9 C py
246 -1.271855 9 C s 284 -1.212262 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467614D+00
MO Center= 1.8D+00, 1.5D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.496555 9 C s 196 2.173142 7 C s
139 -1.896037 5 C px 80 -1.839185 3 C s
135 -1.771003 5 C px 246 -1.744904 9 C s
138 -1.701749 5 C s 136 1.531054 5 C py
76 -1.389697 3 C s 330 -1.396081 14 H s
Vector 260 Occ=0.000000D+00 E= 3.484011D+00
MO Center= 1.1D+00, 2.0D-01, -3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.903572 5 C px 255 1.838496 9 C px
167 -1.622888 6 C s 139 1.556676 5 C px
226 -1.526286 8 C px 196 -1.448187 7 C s
264 1.371277 9 C dxx 80 1.344533 3 C s
281 -1.342244 10 C py 227 1.305642 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489781D+00
MO Center= 1.1D+00, 4.6D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.664535 8 C s 51 2.351641 2 C s
134 -2.322531 5 C s 105 -1.739123 4 O s
225 -1.638138 8 C s 340 -1.477515 15 H s
47 1.361385 2 C s 78 1.220528 3 C py
279 1.144879 10 C s 22 -1.059570 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499586D+00
MO Center= -6.7D-01, -5.1D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.086417 5 C s 250 3.393807 9 C s
51 -3.371556 2 C s 76 2.564184 3 C s
105 -2.463891 4 O s 135 2.433948 5 C px
225 2.438297 8 C s 163 -2.396358 6 C s
279 -2.257003 10 C s 281 -2.148150 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510010D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.098976 9 C s 51 2.307621 2 C s
47 2.118937 2 C s 76 -2.015960 3 C s
251 -1.638395 9 C px 330 -1.557383 14 H s
80 -1.533839 3 C s 164 1.450449 6 C px
246 -1.448008 9 C s 222 1.370363 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541611D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.241125 9 C s 163 -2.458726 6 C s
76 2.410708 3 C s 80 -2.365414 3 C s
225 2.092150 8 C s 284 -1.974615 10 C px
105 -1.902472 4 O s 279 -1.834024 10 C s
280 -1.558445 10 C px 136 1.267048 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558649D+00
MO Center= 1.2D+00, 4.2D-01, -8.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.624560 6 C s 250 -3.933362 9 C s
279 3.520210 10 C s 138 -2.857312 5 C s
281 2.557609 10 C py 225 -2.371565 8 C s
135 -2.237620 5 C px 192 -2.033051 7 C s
196 1.943301 7 C s 254 1.880785 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561182D+00
MO Center= 5.8D-01, 2.7D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.278751 5 C s 78 2.147216 3 C py
80 2.147746 3 C s 76 -2.122411 3 C s
279 -2.117768 10 C s 281 -1.949709 10 C py
136 -1.873729 5 C py 254 -1.588121 9 C s
285 -1.517645 10 C py 47 1.446408 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586727D+00
MO Center= 1.2D-01, 3.5D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.006448 5 C s 51 2.587287 2 C s
78 2.114843 3 C py 136 -1.726361 5 C py
275 -1.694017 10 C s 192 -1.581964 7 C s
350 1.338622 16 H s 296 -1.324533 10 C dyy
76 -1.313651 3 C s 62 1.276245 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599104D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.876053 8 C s 134 3.679641 5 C s
279 3.611075 10 C s 221 -3.539824 8 C s
192 -2.686749 7 C s 256 2.659397 9 C py
252 2.263094 9 C py 149 -2.090540 5 C dxy
285 -2.021514 10 C py 164 1.908168 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619953D+00
MO Center= 9.0D-01, 2.2D-01, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.427638 10 C s 134 -5.791373 5 C s
250 -4.934006 9 C s 275 -3.269215 10 C s
281 3.240424 10 C py 221 2.999623 8 C s
136 2.617635 5 C py 252 -2.478884 9 C py
340 -2.248596 15 H s 246 2.127467 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647603D+00
MO Center= 1.2D+00, 4.6D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.066043 3 C s 221 6.002964 8 C s
192 -4.838857 7 C s 168 -4.059822 6 C px
254 -3.958499 9 C s 340 -3.528452 15 H s
135 3.443482 5 C px 252 -3.406009 9 C py
136 3.371138 5 C py 139 3.065258 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659194D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.515581 2 C s 250 -1.438776 9 C s
79 -1.330617 3 C pz 94 1.308930 3 C dyz
167 -1.295876 6 C s 49 1.238274 2 C py
310 -1.182014 12 H s 81 1.153431 3 C px
284 1.151330 10 C px 64 1.134086 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663934D+00
MO Center= 4.5D-01, -1.2D-04, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.561028 10 C s 134 -4.204180 5 C s
250 -3.839146 9 C s 221 3.434887 8 C s
105 3.401674 4 O s 136 3.037149 5 C py
192 -2.910749 7 C s 254 -2.905203 9 C s
78 -2.617214 3 C py 139 2.413904 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671372D+00
MO Center= -2.9D-01, -2.6D-01, 4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.734399 9 C s 47 -5.863445 2 C s
279 -5.370752 10 C s 221 -4.247197 8 C s
51 4.152039 2 C s 192 4.150173 7 C s
80 -3.609657 3 C s 134 3.609763 5 C s
254 3.111582 9 C s 196 -2.888644 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678053D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.372063 9 C s 134 -5.258908 5 C s
80 5.005798 3 C s 139 4.170957 5 C px
138 3.310024 5 C s 225 3.231993 8 C s
163 2.744550 6 C s 192 -2.558228 7 C s
283 -2.566965 10 C s 164 -2.070293 6 C px
Vector 275 Occ=0.000000D+00 E= 3.694791D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.219596 3 C s 250 5.107563 9 C s
279 -4.176356 10 C s 135 4.068119 5 C px
221 -3.393072 8 C s 163 -3.025137 6 C s
51 -2.741952 2 C s 280 -2.752796 10 C px
251 -2.104167 9 C px 77 1.810549 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731045D+00
MO Center= 1.5D+00, 7.8D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.184636 10 C s 47 -3.698382 2 C s
136 3.020496 5 C py 80 -2.981344 3 C s
78 -2.604502 3 C py 134 -2.486590 5 C s
138 -2.442716 5 C s 192 -2.310092 7 C s
135 -1.831001 5 C px 281 1.836958 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735219D+00
MO Center= 1.0D+00, 5.2D-02, 3.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.470450 10 C s 136 5.055869 5 C py
134 -3.702713 5 C s 78 -3.305930 3 C py
105 2.878758 4 O s 47 -2.572710 2 C s
149 -2.310453 5 C dxy 163 -2.287613 6 C s
294 -1.684233 10 C dxy 91 -1.599424 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750985D+00
MO Center= 1.1D+00, 2.1D-01, -2.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -1.688167 10 C s 254 -1.649196 9 C s
136 -1.635676 5 C py 80 1.538811 3 C s
310 1.484886 12 H s 134 -1.399520 5 C s
139 1.390485 5 C px 44 1.199733 2 C px
300 -1.088825 11 H s 192 1.056068 7 C s
Vector 279 Occ=0.000000D+00 E= 3.769524D+00
MO Center= 3.8D-01, 1.2D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.046245 10 C s 250 -4.576459 9 C s
51 4.101965 2 C s 192 -4.067425 7 C s
136 3.496948 5 C py 138 -3.433780 5 C s
135 -3.162570 5 C px 196 2.991135 7 C s
80 -2.833660 3 C s 281 2.736134 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774071D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.982447 6 C s 192 -3.282286 7 C s
136 -2.128561 5 C py 221 2.003176 8 C s
134 -1.754688 5 C s 250 -1.403550 9 C s
51 1.287754 2 C s 94 -1.281057 3 C dyz
76 1.201158 3 C s 152 1.100837 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806244D+00
MO Center= 1.2D+00, 8.8D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.460029 7 C s 254 -3.651485 9 C s
196 2.991921 7 C s 221 -2.399261 8 C s
77 -2.343513 3 C px 163 -2.222624 6 C s
267 2.062158 9 C dyy 340 -2.069706 15 H s
135 -1.909111 5 C px 227 -1.916329 8 C py
Vector 282 Occ=0.000000D+00 E= 3.818379D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.367172 7 C s 221 -4.135758 8 C s
279 -3.393216 10 C s 227 -2.960496 8 C py
250 2.956504 9 C s 255 -2.557811 9 C px
136 -2.506275 5 C py 196 2.490776 7 C s
76 -2.440027 3 C s 222 2.359456 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825799D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.440087 6 C s 192 -7.188144 7 C s
250 -5.824178 9 C s 134 -5.623520 5 C s
221 4.780471 8 C s 136 -4.197451 5 C py
279 3.567489 10 C s 165 -3.400926 6 C py
135 -3.381811 5 C px 254 2.753403 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848271D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.942779 5 C s 192 6.651446 7 C s
221 -5.406882 8 C s 163 -5.146010 6 C s
227 3.679183 8 C py 279 -3.595267 10 C s
194 -3.074861 7 C py 223 -2.995915 8 C py
281 -2.989663 10 C py 168 -2.697682 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868789D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.269931 7 C s 163 -9.345181 6 C s
279 -9.334194 10 C s 221 -8.401956 8 C s
134 8.010836 5 C s 250 7.176945 9 C s
135 6.049766 5 C px 281 -4.312256 10 C py
194 -3.613109 7 C py 222 3.281313 8 C px
Vector 286 Occ=0.000000D+00 E= 3.875004D+00
MO Center= 2.9D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.675521 7 C s 279 -8.308487 10 C s
51 7.321694 2 C s 250 6.752681 9 C s
225 -5.535425 8 C s 221 -5.475250 8 C s
163 -5.109510 6 C s 134 4.392390 5 C s
135 3.967391 5 C px 164 -3.376265 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915691D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.458847 3 C s 221 -4.466329 8 C s
135 4.129144 5 C px 254 -3.867936 9 C s
192 3.689540 7 C s 250 3.483803 9 C s
163 -3.035526 6 C s 279 -2.940149 10 C s
275 2.923855 10 C s 77 2.829876 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928239D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.629855 8 C s 163 -3.490922 6 C s
135 3.417559 5 C px 196 3.009164 7 C s
51 2.974373 2 C s 192 2.978676 7 C s
254 -2.812274 9 C s 76 2.746744 3 C s
279 -2.747091 10 C s 250 2.598159 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950938D+00
MO Center= 9.7D-01, 5.4D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.153942 7 C s 163 -4.102093 6 C s
254 -3.058327 9 C s 192 3.040079 7 C s
76 2.719953 3 C s 47 -2.394329 2 C s
225 -2.147794 8 C s 236 -2.129959 8 C dxy
340 2.037102 15 H s 105 2.024531 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000943D+00
MO Center= 6.5D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.636610 10 C dyy 350 -4.182871 16 H s
135 -3.752926 5 C px 149 3.210617 5 C dxy
225 -3.117008 8 C s 51 -3.064198 2 C s
340 2.826778 15 H s 265 2.706134 9 C dxy
91 2.679929 3 C dxy 267 -2.463131 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019785D+00
MO Center= 9.3D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.988053 8 C s 265 3.980553 9 C dxy
168 -3.944556 6 C px 196 3.958205 7 C s
279 -3.759350 10 C s 294 3.704170 10 C dxy
135 3.566408 5 C px 350 -3.519360 16 H s
340 3.292869 15 H s 134 2.924382 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056204D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.403079 3 C px 105 2.237293 4 O s
254 -2.203805 9 C s 167 -2.031353 6 C s
135 1.975414 5 C px 139 1.978406 5 C px
80 1.958398 3 C s 255 1.559698 9 C px
284 1.550088 10 C px 81 1.450393 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102711D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.824253 3 C s 192 2.966942 7 C s
294 -2.818162 10 C dxy 265 -2.182121 9 C dxy
51 -1.858880 2 C s 138 1.819145 5 C s
284 1.824627 10 C px 151 -1.806523 5 C dyy
163 -1.796572 6 C s 254 -1.783429 9 C s
Vector 294 Occ=0.000000D+00 E= 4.117021D+00
MO Center= 1.1D+00, 2.0D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.326805 9 C dxy 196 3.146684 7 C s
168 -2.530753 6 C px 254 -2.522339 9 C s
294 2.529814 10 C dxy 167 -2.280487 6 C s
284 2.141568 10 C px 178 -2.053603 6 C dxy
340 1.877929 15 H s 140 -1.851806 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124796D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.468564 8 C py 168 -3.950161 6 C px
283 3.939861 10 C s 136 3.688143 5 C py
294 -3.520260 10 C dxy 149 3.328057 5 C dxy
197 -3.314025 7 C px 255 3.300535 9 C px
284 3.093222 10 C px 51 -3.064842 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149876D+00
MO Center= 6.7D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.440729 9 C s 80 3.364533 3 C s
134 -2.994783 5 C s 76 2.839733 3 C s
51 -2.738867 2 C s 138 1.614773 5 C s
77 1.565608 3 C px 265 1.467189 9 C dxy
140 -1.440433 5 C py 284 1.370405 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158815D+00
MO Center= 2.0D+00, -4.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.784323 3 C s 76 1.737868 3 C s
254 -1.528808 9 C s 250 1.262534 9 C s
192 1.244567 7 C s 134 -1.199087 5 C s
51 -1.188078 2 C s 284 1.051808 10 C px
225 -1.007196 8 C s 163 -0.794413 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170849D+00
MO Center= 1.0D+00, 1.8D+00, 3.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.880833 3 C s 254 -1.817489 9 C s
192 1.339396 7 C s 168 -1.310965 6 C px
221 -1.306664 8 C s 76 1.297584 3 C s
51 -1.264679 2 C s 139 1.240790 5 C px
135 1.066331 5 C px 225 1.060542 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190532D+00
MO Center= -5.2D-01, -1.1D-01, 7.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.697544 5 C s 279 -5.776309 10 C s
51 4.545657 2 C s 76 -3.875586 3 C s
163 -2.622954 6 C s 281 -2.329382 10 C py
275 2.261283 10 C s 192 2.158957 7 C s
130 -2.058129 5 C s 221 -1.756863 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222541D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.444072 5 C s 279 -3.408870 10 C s
76 -2.601466 3 C s 192 2.358221 7 C s
275 1.909907 10 C s 130 -1.768221 5 C s
221 -1.722647 8 C s 91 1.610823 3 C dxy
250 1.582403 9 C s 136 -1.457434 5 C py
Vector 301 Occ=0.000000D+00 E= 4.234997D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.915907 2 C s 196 -3.743160 7 C s
221 -3.667479 8 C s 330 -3.598195 14 H s
235 3.486667 8 C dxx 217 3.131679 8 C s
279 2.518335 10 C s 149 -2.490547 5 C dxy
225 2.145382 8 C s 267 -2.004132 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245758D+00
MO Center= 6.8D-01, -9.7D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.159848 8 C s 192 4.813506 7 C s
250 4.361599 9 C s 225 3.747864 8 C s
340 3.642764 15 H s 246 -3.505540 9 C s
267 -3.163780 9 C dyy 51 -2.984560 2 C s
279 -2.810370 10 C s 217 2.523087 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249026D+00
MO Center= 1.1D+00, 4.9D-01, -3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.501563 6 C s 149 3.257885 5 C dxy
254 -2.920039 9 C s 178 2.586962 6 C dxy
265 -2.584864 9 C dxy 80 2.502357 3 C s
320 2.489699 13 H s 136 -2.474311 5 C py
134 -2.398684 5 C s 180 -2.169976 6 C dyy
Vector 304 Occ=0.000000D+00 E= 4.272484D+00
MO Center= 7.0D-01, 7.9D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.463684 13 H s 163 3.069699 6 C s
180 -2.718611 6 C dyy 159 -2.651585 6 C s
148 2.521619 5 C dxx 51 2.474193 2 C s
76 -2.486168 3 C s 178 2.443427 6 C dxy
47 2.405778 2 C s 265 2.194938 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.290856D+00
MO Center= 9.0D-01, 1.8D-01, 5.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.460164 10 C s 134 7.975840 5 C s
250 6.051084 9 C s 163 -3.683590 6 C s
51 -3.598858 2 C s 130 -3.349930 5 C s
139 -2.957710 5 C px 296 2.796278 10 C dyy
148 -2.765205 5 C dxx 221 -2.596871 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332840D+00
MO Center= -8.6D-02, -5.1D-01, 6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.345777 10 C s 250 -3.915238 9 C s
47 2.682587 2 C s 221 2.613372 8 C s
51 2.549647 2 C s 254 2.474921 9 C s
275 -2.177945 10 C s 225 -2.126522 8 C s
296 -2.134297 10 C dyy 192 -2.063135 7 C s
Vector 307 Occ=0.000000D+00 E= 4.350376D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.099869 9 C s 279 -5.944443 10 C s
192 3.592291 7 C s 196 -3.399369 7 C s
148 3.219032 5 C dxx 221 -2.901265 8 C s
164 -2.803421 6 C px 320 2.545234 13 H s
168 2.499552 6 C px 251 -2.501783 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368011D+00
MO Center= 9.8D-01, 1.9D-01, 4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.481296 8 C s 250 5.993489 9 C s
279 -5.001315 10 C s 196 -4.851363 7 C s
350 -4.678386 16 H s 192 4.641662 7 C s
275 4.186498 10 C s 296 3.849790 10 C dyy
159 3.696115 6 C s 246 -3.684794 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423267D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.453272 8 C s 250 -4.786269 9 C s
223 -4.517713 8 C py 252 -4.212382 9 C py
283 3.057394 10 C s 225 -2.982819 8 C s
227 2.978518 8 C py 265 2.972889 9 C dxy
281 2.944992 10 C py 255 2.880182 9 C px
Vector 310 Occ=0.000000D+00 E= 4.487000D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.697799 9 C s 196 3.604242 7 C s
246 -3.367227 9 C s 238 2.827980 8 C dyy
275 2.827852 10 C s 264 -2.707608 9 C dxx
134 -2.629080 5 C s 254 -2.632064 9 C s
280 -2.494506 10 C px 217 2.314622 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520392D+00
MO Center= 1.4D+00, 5.1D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.166475 5 C py 280 -6.038561 10 C px
223 -4.984523 8 C py 227 4.969047 8 C py
163 -4.622241 6 C s 164 4.366242 6 C px
168 -4.314793 6 C px 251 -4.326371 9 C px
165 4.234771 6 C py 197 -3.868998 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547619D+00
MO Center= 1.4D+00, 2.9D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.473063 10 C dxy 350 -6.467181 16 H s
265 5.932217 9 C dxy 340 5.788147 15 H s
196 -5.002826 7 C s 279 4.906878 10 C s
254 4.497900 9 C s 296 4.409692 10 C dyy
192 4.271900 7 C s 250 -3.616411 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627745D+00
MO Center= 1.1D+00, 3.8D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.081891 5 C s 151 -5.564786 5 C dyy
340 5.220093 15 H s 246 -4.509747 9 C s
163 -4.267698 6 C s 267 -4.179757 9 C dyy
130 -4.137206 5 C s 275 4.060534 10 C s
178 3.980422 6 C dxy 293 3.906010 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709212D+00
MO Center= -1.9D+00, -1.5D+00, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.675261 1 Cl s 51 -6.390084 2 C s
5 6.128180 1 Cl s 32 -4.382293 1 Cl dxx
35 -4.345839 1 Cl dyy 37 -4.331030 1 Cl dzz
4 -3.581488 1 Cl s 26 -3.043591 1 Cl dxx
29 -3.050319 1 Cl dyy 31 -3.047977 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716825D+00
MO Center= 3.7D-01, 3.5D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.559829 3 C s 51 4.956362 2 C s
80 -4.667816 3 C s 178 3.995333 6 C dxy
320 3.886518 13 H s 330 -3.897025 14 H s
163 -3.762616 6 C s 148 3.736598 5 C dxx
254 3.747031 9 C s 225 -3.421537 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841953D+00
MO Center= 1.9D+00, -5.7D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.350909 5 C px 250 3.195039 9 C s
80 2.881733 3 C s 320 2.724279 13 H s
138 2.675911 5 C s 178 2.615449 6 C dxy
163 -2.260655 6 C s 254 -2.218093 9 C s
196 -1.914611 7 C s 225 1.797061 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864804D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.934568 2 C s 279 2.869196 10 C s
294 2.477625 10 C dxy 350 -2.368118 16 H s
167 -2.315924 6 C s 192 -2.180736 7 C s
330 2.141689 14 H s 163 2.008361 6 C s
22 -1.930267 1 Cl s 81 1.783233 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989801D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.717081 2 C s 134 -3.186959 5 C s
139 2.601956 5 C px 178 -2.600697 6 C dxy
151 2.446311 5 C dyy 254 -2.166698 9 C s
167 -2.065750 6 C s 225 2.047647 8 C s
279 1.972311 10 C s 221 1.854647 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111667D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.924009 5 C s 80 3.817938 3 C s
139 3.597365 5 C px 225 3.387202 8 C s
196 -3.286434 7 C s 254 -2.401907 9 C s
51 -2.132375 2 C s 131 -1.908667 5 C px
285 -1.578670 10 C py 169 1.434609 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210707D+00
MO Center= -1.5D+00, 2.4D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 1.345979 5 C px 83 -1.336920 3 C pz
51 1.250263 2 C s 91 1.174034 3 C dxy
80 1.159737 3 C s 53 1.099463 2 C py
81 1.061620 3 C px 104 1.043970 4 O pz
57 0.924101 2 C dxz 255 0.915102 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227054D+00
MO Center= 7.0D-01, 1.5D+00, -8.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.656079 8 C s 168 2.524585 6 C px
254 2.248991 9 C s 140 1.896550 5 C py
226 1.804872 8 C px 167 1.729819 6 C s
189 -1.366233 7 C px 80 -1.321995 3 C s
322 1.295228 13 H s 196 -1.191382 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242859D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.890658 5 C dxy 267 1.803302 9 C dyy
350 1.578016 16 H s 161 1.451981 6 C py
217 -1.435332 8 C s 132 1.403589 5 C py
218 1.368172 8 C px 246 1.354410 9 C s
277 1.350516 10 C py 294 -1.316060 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263173D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.037329 2 C s 225 1.797159 8 C s
283 -1.579280 10 C s 149 -1.339721 5 C dxy
80 -1.314491 3 C s 280 1.295629 10 C px
250 -1.237973 9 C s 91 -1.220092 3 C dxy
136 -1.178193 5 C py 52 1.115973 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321696D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.272877 9 C dxy 294 3.230114 10 C dxy
296 2.837445 10 C dyy 340 2.658946 15 H s
350 -2.654815 16 H s 267 -2.528036 9 C dyy
246 -2.401057 9 C s 275 2.353643 10 C s
76 -2.094142 3 C s 196 -2.036613 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375349D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.809885 5 C dxy 276 -2.424694 10 C px
227 2.369160 8 C py 51 -2.319155 2 C s
219 -2.181183 8 C py 247 -2.183080 9 C px
132 2.117213 5 C py 283 2.083836 10 C s
236 1.964482 8 C dxy 255 1.839905 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552537D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.639430 5 C dxy 47 -3.214522 2 C s
135 -3.074683 5 C px 77 -2.938264 3 C px
167 -2.539213 6 C s 51 2.140217 2 C s
196 2.089231 7 C s 138 -2.011857 5 C s
296 1.964806 10 C dyy 91 1.908733 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381633D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.534556 3 C dxy 73 2.078402 3 C px
74 -1.969393 3 C py 103 -1.875918 4 O py
151 1.879909 5 C dyy 163 1.817253 6 C s
294 1.700500 10 C dxy 72 -1.520039 3 C s
93 -1.498782 3 C dyy 102 1.469270 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958459D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.535526 2 C s 196 1.390477 7 C s
225 -1.311054 8 C s 284 1.294390 10 C px
115 1.268234 4 O dxz 167 -1.073019 6 C s
117 0.864136 4 O dyz 138 -0.815449 5 C s
283 0.780957 10 C s 255 0.737702 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023343D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.806359 2 C s 91 -1.299545 3 C dxy
139 1.287327 5 C px 196 -1.227573 7 C s
138 1.125310 5 C s 47 -1.083916 2 C s
80 1.033531 3 C s 283 -1.038632 10 C s
254 -1.022956 9 C s 169 0.990337 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194032D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.417788 4 O dyz 115 -1.163560 4 O dxz
123 -1.047170 4 O dyz 134 -0.866246 5 C s
121 0.855466 4 O dxz 136 0.814104 5 C py
94 -0.660918 3 C dyz 279 0.583776 10 C s
92 0.551816 3 C dxz 135 0.549493 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409225D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.589607 5 C dxy 80 1.363350 3 C s
91 1.323735 3 C dxy 279 -1.271487 10 C s
93 1.239251 3 C dyy 138 1.218595 5 C s
105 -1.157061 4 O s 47 1.127403 2 C s
106 -1.121333 4 O px 78 1.098143 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463834D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.316136 4 O s 134 -3.046903 5 C s
47 -2.905137 2 C s 78 -2.876174 3 C py
279 2.839129 10 C s 90 -2.508251 3 C dxx
51 -2.451973 2 C s 107 -2.412665 4 O py
93 -2.156914 3 C dyy 76 1.904384 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747650D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566830 9 C s 275 3.253089 10 C s
217 2.997802 8 C s 130 2.773727 5 C s
159 2.505384 6 C s 188 2.459676 7 C s
279 2.347218 10 C s 250 2.282011 9 C s
80 -2.213575 3 C s 134 2.207374 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869961D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.466639 7 C s 275 -3.553221 10 C s
159 3.223723 6 C s 163 2.933731 6 C s
250 -2.698536 9 C s 246 -2.440655 9 C s
192 2.236948 7 C s 279 -1.959262 10 C s
200 -1.807001 7 C dxx 205 -1.811496 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873471D+00
MO Center= 7.7D-01, 3.5D-01, 3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.139077 5 C s 47 3.958138 2 C s
134 -3.212819 5 C s 217 2.981728 8 C s
221 2.719298 8 C s 76 -2.694122 3 C s
43 2.348146 2 C s 246 2.285909 9 C s
159 -2.095420 6 C s 72 -2.029344 3 C s
Vector 336 Occ=0.000000D+00 E= 8.901040D+00
MO Center= -9.8D-01, -5.1D-01, 8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.499976 2 C s 43 5.242851 2 C s
55 -2.908849 2 C dxx 58 -2.892996 2 C dyy
60 -2.903554 2 C dzz 61 -2.716047 2 C dxx
66 -2.726130 2 C dzz 64 -2.679542 2 C dyy
254 2.009754 9 C s 196 -1.885927 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986770D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.919659 3 C s 72 5.494588 3 C s
87 -2.802659 3 C dyy 89 -2.781699 3 C dzz
84 -2.764094 3 C dxx 93 -2.606693 3 C dyy
90 -2.366865 3 C dxx 95 -2.350847 3 C dzz
51 -2.196765 2 C s 275 -1.824795 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098743D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.846994 7 C s 279 -6.520952 10 C s
192 -4.523139 7 C s 225 -4.382581 8 C s
134 4.150276 5 C s 188 -3.353805 7 C s
76 -3.268879 3 C s 250 3.271678 9 C s
254 -3.044001 9 C s 275 -2.992484 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117033D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.858454 8 C s 250 5.446944 9 C s
221 -5.095502 8 C s 163 4.887338 6 C s
254 -4.783197 9 C s 134 -4.473103 5 C s
283 -3.642785 10 C s 167 -3.329538 6 C s
139 3.022744 5 C px 159 2.932857 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221489D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.016246 7 C s 163 6.511067 6 C s
221 6.065600 8 C s 134 -5.776497 5 C s
250 -5.682504 9 C s 279 5.457633 10 C s
196 3.725347 7 C s 225 -3.698964 8 C s
188 -2.904080 7 C s 51 2.595570 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446240D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.456677 1 Cl s 5 4.840661 1 Cl s
3 -3.142784 1 Cl s 26 -2.642292 1 Cl dxx
29 -2.642543 1 Cl dyy 31 -2.641667 1 Cl dzz
51 -2.572969 2 C s 32 -2.125830 1 Cl dxx
35 -2.123345 1 Cl dyy 37 -2.124304 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793832D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580971 4 O s 105 7.315217 4 O s
113 -3.320431 4 O dxx 116 -3.321474 4 O dyy
118 -3.316847 4 O dzz 124 -2.830103 4 O dzz
119 -2.790907 4 O dxx 122 -2.771814 4 O dyy
80 2.663099 3 C s 51 2.250083 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609834D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.696612 1 Cl py 8 2.674492 1 Cl py
12 -2.015026 1 Cl pz 9 -1.998635 1 Cl pz
14 -1.920205 1 Cl py 196 1.616417 7 C s
284 1.465194 10 C px 15 1.436974 1 Cl pz
80 1.444086 3 C s 254 -1.273091 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620881D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.814625 1 Cl px 7 2.794220 1 Cl px
13 -2.019429 1 Cl px 12 -1.926139 1 Cl pz
9 -1.912508 1 Cl pz 15 1.386267 1 Cl pz
284 -1.227125 10 C px 255 -1.155937 9 C px
283 -1.154678 10 C s 16 1.123616 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727964D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.989724 2 C s 8 -2.143472 1 Cl py
11 -2.137733 1 Cl py 9 -2.120348 1 Cl pz
12 -2.114391 1 Cl pz 7 -1.920068 1 Cl px
10 -1.915269 1 Cl px 14 1.672408 1 Cl py
15 1.657725 1 Cl pz 13 1.493528 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458693D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.390951 7 C s 254 3.129818 9 C s
279 3.030727 10 C s 196 -2.919397 7 C s
47 2.868060 2 C s 192 2.871845 7 C s
80 -2.836718 3 C s 246 2.798849 9 C s
184 -2.310738 7 C s 225 2.276801 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526146D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.861930 2 C s 43 4.690220 2 C s
39 -4.189080 2 C s 61 -3.018415 2 C dxx
64 -2.995261 2 C dyy 66 -2.988631 2 C dzz
225 2.760087 8 C s 196 -2.670785 7 C s
60 -2.581238 2 C dzz 55 -2.559403 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569507D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.074993 3 C s 221 -5.071077 8 C s
225 3.872540 8 C s 217 -3.397763 8 C s
163 3.307443 6 C s 47 -2.777563 2 C s
159 2.586116 6 C s 213 2.592491 8 C s
192 2.557937 7 C s 246 -2.301200 9 C s
Vector 349 Occ=0.000000D+00 E= 3.584143D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.455118 9 C s 196 6.157734 7 C s
254 -4.742827 9 C s 192 -4.693232 7 C s
188 -3.968361 7 C s 140 -3.679215 5 C py
168 -3.272579 6 C px 279 -3.222340 10 C s
76 2.799047 3 C s 184 2.773806 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593254D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.613706 7 C s 225 -6.075743 8 C s
279 -5.889580 10 C s 221 4.286436 8 C s
76 -4.115264 3 C s 163 3.575289 6 C s
275 -3.467871 10 C s 138 -3.419229 5 C s
159 3.227304 6 C s 134 3.066302 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613507D+01
MO Center= 6.8D-01, 7.2D-01, -2.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.102039 8 C s 221 -4.938951 8 C s
163 4.443421 6 C s 76 -4.297005 3 C s
250 4.176739 9 C s 254 -3.959708 9 C s
283 -3.915383 10 C s 72 -3.655599 3 C s
134 -3.416150 5 C s 80 3.208186 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625297D+01
MO Center= 6.6D-01, 2.3D-01, -7.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.647640 5 C s 225 -4.342977 8 C s
76 -4.242598 3 C s 130 4.008390 5 C s
275 3.515662 10 C s 126 -3.145766 5 C s
151 -2.787988 5 C dyy 250 -2.225902 9 C s
271 -2.159043 10 C s 93 2.013662 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651849D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.245251 6 C s 134 -5.525812 5 C s
192 -5.546483 7 C s 279 5.185773 10 C s
221 5.105621 8 C s 250 -5.058688 9 C s
76 4.056509 3 C s 196 3.469325 7 C s
225 -3.363200 8 C s 275 3.170283 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750605D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.394427 4 O s 101 5.180334 4 O s
97 -4.358965 4 O s 80 3.038060 3 C s
96 2.717185 4 O s 124 -2.585088 4 O dzz
119 -2.562857 4 O dxx 122 -2.553470 4 O dyy
51 2.507225 2 C s 113 -2.369153 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979141 1 Cl s 3 -1.766743 1 Cl s
1 -1.555303 1 Cl s 6 1.226802 1 Cl s
5 1.081553 1 Cl s 4 0.775807 1 Cl s
26 -0.624829 1 Cl dxx 29 -0.624860 1 Cl dyy
31 -0.624657 1 Cl dzz 51 -0.600963 2 C s
center of mass
--------------
x = -0.11193536 y = 0.00407222 z = -0.02902188
moments of inertia (a.u.)
------------------
1110.967483073338 -699.650646882664 319.695309694629
-699.650646882664 2333.814743350915 4.412387281237
319.695309694629 4.412387281237 3170.388480439271
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832702 -0.117578 -0.117578 -1.597546
1 0 1 0 -2.862313 -1.633014 -1.633014 0.403714
1 0 0 1 0.989287 0.700693 0.700693 -0.412099
2 2 0 0 -77.023039 -612.542676 -612.542676 1148.062313
2 1 1 0 -12.648609 -177.997092 -177.997092 343.345576
2 1 0 1 2.021503 91.611521 91.611521 -181.201539
2 0 2 0 -69.944930 -288.405984 -288.405984 506.867039
2 0 1 1 1.668169 4.053242 4.053242 -6.438315
2 0 0 2 -52.528576 -66.864680 -66.864680 81.200783
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.521888 -3.399032 -0.348694 0.000025 0.000076 0.000079
2 C -2.990851 -1.387231 2.024777 -0.000029 -0.000208 -0.000042
3 C -1.873627 1.017084 0.830909 -0.000065 0.000131 -0.000043
4 O -3.277218 2.857909 0.719727 0.000025 -0.000028 0.000024
5 C 0.790103 1.016089 0.085907 0.000036 -0.000070 0.000014
6 C 2.098533 3.340267 -0.154378 -0.000043 0.000003 0.000006
7 C 4.632860 3.573751 -0.911619 0.000024 -0.000000 -0.000040
8 C 5.826118 1.229724 -1.317702 0.000014 0.000107 0.000011
9 C 4.676609 -1.126978 -0.904765 -0.000032 -0.000165 -0.000025
10 C 2.148418 -1.250708 -0.243616 0.000065 0.000107 0.000047
11 H -1.604927 -2.576555 2.948573 0.000013 0.000004 -0.000018
12 H -4.485428 -0.840160 3.314230 -0.000011 0.000031 -0.000014
13 H 1.018913 5.011905 0.353301 -0.000005 0.000009 -0.000009
14 H 7.757841 1.191751 -2.039194 0.000014 -0.000013 0.000008
15 H 5.731726 -2.866715 -1.192172 0.000008 0.000033 0.000020
16 H 1.225201 -3.068222 -0.083945 -0.000038 -0.000017 -0.000019
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 68.93 |
----------------------------------------
| WALL | 0.03 | 69.01 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -844.00565248 -8.3D-07 0.00011 0.00002 0.00210 0.00645 4663.7
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 1.83502 -0.00011
2 Stretch 2 3 1.53865 0.00008
3 Stretch 2 11 1.08303 -0.00000
4 Stretch 2 12 1.08394 0.00001
5 Stretch 3 4 1.22640 -0.00004
6 Stretch 3 5 1.46368 0.00004
7 Stretch 5 6 1.41712 0.00001
8 Stretch 5 10 1.40924 -0.00002
9 Stretch 6 7 1.40514 0.00004
10 Stretch 6 13 1.08677 0.00001
11 Stretch 7 8 1.40837 -0.00001
12 Stretch 8 9 1.40466 0.00008
13 Stretch 8 14 1.09138 0.00001
14 Stretch 9 10 1.38440 -0.00001
15 Stretch 9 15 1.08740 -0.00003
16 Stretch 10 16 1.08206 0.00003
17 Bend 1 2 3 111.61358 0.00000
18 Bend 1 2 11 105.71142 0.00001
19 Bend 1 2 12 105.28772 -0.00000
20 Bend 2 3 4 116.34621 0.00001
21 Bend 2 3 5 118.70740 -0.00002
22 Bend 3 2 11 113.93257 -0.00000
23 Bend 3 2 12 108.54131 -0.00003
24 Bend 3 5 6 119.62947 -0.00001
25 Bend 3 5 10 121.65742 -0.00000
26 Bend 4 3 5 124.79315 0.00001
27 Bend 5 6 7 124.62677 -0.00000
28 Bend 5 6 13 115.30259 0.00000
29 Bend 5 10 9 118.94186 0.00003
30 Bend 5 10 16 121.10676 -0.00003
31 Bend 6 5 10 118.58299 0.00001
32 Bend 6 7 8 113.20300 -0.00001
33 Bend 7 6 13 120.04397 -0.00000
34 Bend 7 8 9 124.33697 -0.00001
35 Bend 7 8 14 119.30994 0.00001
36 Bend 8 9 10 119.98690 -0.00002
37 Bend 8 9 15 120.50139 0.00000
38 Bend 9 8 14 116.33943 -0.00001
39 Bend 9 10 16 119.87374 -0.00000
40 Bend 10 9 15 119.43993 0.00002
41 Bend 11 2 12 111.41742 0.00002
42 Torsion 1 2 3 4 89.80157 -0.00002
43 Torsion 1 2 3 5 -94.48084 -0.00002
44 Torsion 2 3 5 6 -157.57854 -0.00001
45 Torsion 2 3 5 10 18.21510 -0.00002
46 Torsion 3 5 6 7 -178.45881 -0.00000
47 Torsion 3 5 6 13 3.42658 -0.00000
48 Torsion 3 5 10 9 -178.82607 0.00001
49 Torsion 3 5 10 16 4.38237 0.00001
50 Torsion 4 3 2 11 -150.56084 -0.00000
51 Torsion 4 3 2 12 -25.79417 0.00000
52 Torsion 4 3 5 6 17.74758 -0.00002
53 Torsion 4 3 5 10 -166.45878 -0.00002
54 Torsion 5 3 2 11 25.15675 -0.00001
55 Torsion 5 3 2 12 149.92342 -0.00000
56 Torsion 5 6 7 8 -2.64419 -0.00000
57 Torsion 5 10 9 8 -2.09816 -0.00000
58 Torsion 5 10 9 15 -179.03325 -0.00001
59 Torsion 6 5 10 9 -2.98979 0.00000
60 Torsion 6 5 10 16 -179.78135 0.00001
61 Torsion 6 7 8 9 -2.87734 0.00001
62 Torsion 6 7 8 14 175.72707 0.00001
63 Torsion 7 6 5 10 5.61836 0.00000
64 Torsion 7 8 9 10 5.33555 -0.00001
65 Torsion 7 8 9 15 -177.76231 0.00000
66 Torsion 8 7 6 13 175.38670 -0.00000
67 Torsion 8 9 10 16 174.73384 -0.00000
68 Torsion 10 5 6 13 -172.49625 -0.00000
69 Torsion 10 9 8 14 -173.30655 -0.00000
70 Torsion 14 8 9 15 3.59558 0.00000
71 Torsion 15 9 10 16 -2.20125 -0.00001
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12827E-06
Largest S eigenvalue : 4.72181E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 4667.5
Time prior to 1st pass: 4667.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056506987 -1.37D+03 5.06D-05 9.53D-06 4693.4
d= 0,ls=0.0,diis 2 -844.0056527443 -2.05D-06 1.27D-05 2.56D-07 4719.2
d= 0,ls=0.0,diis 3 -844.0056527330 1.13D-08 1.05D-05 4.42D-07 4745.2
d= 0,ls=0.0,diis 4 -844.0056527838 -5.08D-08 2.61D-06 6.81D-08 4770.3
Total DFT energy = -844.005652783772
One electron energy = -2220.152102249133
Coulomb energy = 928.053708544497
Exchange-Corr. energy = -82.674784044436
Nuclear repulsion energy = 530.767524965301
Numeric. integr. density = 79.999962013205
Total iterative time = 102.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898642D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041024 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013674D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452959 3 C s
76 0.065753 3 C s 72 0.031314 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012570D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453219 2 C s
47 0.072412 2 C s 43 0.027441 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003773D+01
MO Center= 6.7D-01, 1.3D-01, -1.4D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.458034 5 C s 126 0.366793 5 C s
270 0.330811 10 C s 271 0.264989 10 C s
134 0.043901 5 C s 130 0.029204 5 C s
275 0.025282 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003719D+01
MO Center= 8.9D-01, -2.5D-01, -7.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.457671 10 C s 271 0.366629 10 C s
125 -0.331097 5 C s 126 -0.265193 5 C s
279 0.041820 10 C s 196 -0.039047 7 C s
134 -0.033919 5 C s 225 0.032480 8 C s
275 0.029141 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002980D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564569 9 C s 242 0.452392 9 C s
250 0.059330 9 C s 225 0.036157 8 C s
246 0.033888 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001710D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452826 8 C s
221 0.066032 8 C s 225 -0.056097 8 C s
217 0.031730 8 C s 196 0.025454 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001362D+01
MO Center= 1.1D+00, 1.8D+00, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452840 6 C s
163 0.056732 6 C s 159 0.034502 6 C s
167 -0.027197 6 C s 254 -0.026023 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963237D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059139 7 C s 192 0.045230 7 C s
188 0.037665 7 C s 254 0.033519 9 C s
225 0.028217 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355086D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119426D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.831140 1 Cl pz 8 0.725492 1 Cl py
7 0.551678 1 Cl px 12 0.224748 1 Cl pz
11 0.196182 1 Cl py 10 0.149182 1 Cl px
15 0.035714 1 Cl pz 14 0.031160 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109923D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.905819 1 Cl pz 8 -0.742768 1 Cl py
7 -0.387919 1 Cl px 12 0.244860 1 Cl pz
11 -0.200786 1 Cl py 10 -0.104865 1 Cl px
15 0.038256 1 Cl pz 14 -0.031355 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109781D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033267 1 Cl px 8 -0.666515 1 Cl py
10 0.279313 1 Cl px 11 -0.180171 1 Cl py
9 -0.104045 1 Cl pz 13 0.043614 1 Cl px
12 -0.028126 1 Cl pz 14 -0.028138 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.124740D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473375 4 O s 105 0.326440 4 O s
72 0.218025 3 C s 97 -0.162397 4 O s
96 -0.105406 4 O s 76 0.099203 3 C s
68 -0.097040 3 C s 103 -0.089596 4 O py
74 0.074504 3 C py 43 0.068279 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462697D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584990 1 Cl s 4 -0.327461 1 Cl s
43 0.250677 2 C s 6 0.222256 1 Cl s
3 -0.181703 1 Cl s 2 0.088972 1 Cl s
39 -0.088000 2 C s 101 -0.084644 4 O s
22 0.078101 1 Cl s 105 -0.070776 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000438D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255514 10 C s 130 0.250827 5 C s
246 0.210579 9 C s 159 0.175536 6 C s
217 0.167029 8 C s 5 -0.113130 1 Cl s
188 0.113008 7 C s 134 0.098356 5 C s
126 -0.094499 5 C s 271 -0.094174 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190245D-01
MO Center= 2.8D-01, -9.4D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257581 1 Cl s 246 0.206031 9 C s
43 -0.201047 2 C s 72 -0.201034 3 C s
217 0.198986 8 C s 130 -0.186017 5 C s
4 -0.144228 1 Cl s 101 0.137934 4 O s
6 0.122118 1 Cl s 105 0.118815 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865852D-01
MO Center= 3.9D-01, 1.6D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256785 6 C s 43 -0.234151 2 C s
5 0.223292 1 Cl s 246 -0.205344 9 C s
130 0.168544 5 C s 4 -0.124235 1 Cl s
275 -0.111691 10 C s 6 0.107458 1 Cl s
188 0.105079 7 C s 163 0.104178 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714370D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248184 10 C s 188 -0.227219 7 C s
43 -0.216177 2 C s 217 -0.210711 8 C s
5 0.173714 1 Cl s 159 -0.147300 6 C s
279 0.108179 10 C s 130 0.098764 5 C s
4 -0.096602 1 Cl s 271 -0.092021 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818628D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243394 3 C s 217 0.211470 8 C s
159 -0.175623 6 C s 275 -0.148959 10 C s
43 -0.130999 2 C s 131 -0.125918 5 C px
101 -0.114883 4 O s 105 -0.108080 4 O s
73 0.096825 3 C px 130 0.095743 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401369D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234785 9 C s 188 -0.194323 7 C s
159 0.165608 6 C s 275 -0.162985 10 C s
132 0.138171 5 C py 219 -0.119813 8 C py
340 0.116546 15 H s 250 0.107507 9 C s
217 -0.102088 8 C s 128 0.097196 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014524D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218933 3 C s 130 -0.173141 5 C s
51 -0.168156 2 C s 188 0.149726 7 C s
105 -0.144359 4 O s 101 -0.140078 4 O s
45 0.135731 2 C py 76 0.120368 3 C s
217 -0.112337 8 C s 103 -0.102774 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798479D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139449 10 C py 196 -0.136253 7 C s
45 0.134694 2 C py 300 -0.127880 11 H s
51 -0.126897 2 C s 350 -0.126519 16 H s
167 0.123890 6 C s 44 -0.121011 2 C px
254 0.106888 9 C s 131 0.104345 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390281D-01
MO Center= 9.9D-02, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180956 2 C px 310 -0.143912 12 H s
40 0.127360 2 C px 48 0.121146 2 C px
350 -0.115234 16 H s 330 -0.114173 14 H s
309 -0.112802 12 H s 16 0.109105 1 Cl px
218 -0.106742 8 C px 277 0.100776 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302717D-01
MO Center= -7.5D-01, -4.8D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183619 1 Cl py 46 -0.175206 2 C pz
51 -0.152245 2 C s 102 -0.146989 4 O px
196 -0.137028 7 C s 74 -0.132461 3 C py
50 -0.131240 2 C pz 8 -0.119350 1 Cl py
6 -0.118360 1 Cl s 105 0.117260 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233553D-01
MO Center= -1.2D+00, -2.1D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212463 1 Cl pz 17 0.165935 1 Cl py
75 -0.141281 3 C pz 6 -0.139947 1 Cl s
9 -0.137339 1 Cl pz 45 -0.127782 2 C py
102 0.118924 4 O px 44 -0.112511 2 C px
16 0.108905 1 Cl px 8 -0.108068 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008405D-01
MO Center= -6.6D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192092 4 O py 105 0.180856 4 O s
73 0.168370 3 C px 188 0.142271 7 C s
99 0.136265 4 O py 107 0.130707 4 O py
101 0.122574 4 O s 69 0.116962 3 C px
131 -0.111634 5 C px 102 -0.099588 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783421D-01
MO Center= 9.3D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175846 9 C px 276 -0.169711 10 C px
103 -0.142498 4 O py 225 -0.139159 8 C s
243 0.125040 9 C px 160 0.122632 6 C px
272 -0.119585 10 C px 132 -0.116163 5 C py
340 0.107769 15 H s 189 -0.103246 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729829D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201653 9 C py 161 0.190560 6 C py
219 -0.148288 8 C py 244 0.140297 9 C py
157 0.132611 6 C py 340 -0.123794 15 H s
252 0.118357 9 C py 132 -0.113627 5 C py
320 0.106779 13 H s 131 -0.105016 5 C px
Vector 31 Occ=2.000000D+00 E=-2.538700D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259808 2 C s 104 -0.232410 4 O pz
18 -0.200559 1 Cl pz 108 -0.197707 4 O pz
75 -0.165606 3 C pz 100 -0.158751 4 O pz
9 0.127698 1 Cl pz 21 -0.116385 1 Cl pz
79 -0.112607 3 C pz 71 -0.111708 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.343004D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180988 10 C py 350 -0.145197 16 H s
132 -0.144387 5 C py 218 0.142904 8 C px
161 0.137133 6 C py 273 0.127105 10 C py
330 0.125839 14 H s 349 -0.124572 16 H s
281 0.120433 10 C py 351 -0.106998 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094827D-01
MO Center= 4.0D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203196 1 Cl px 17 -0.160857 1 Cl py
278 -0.156044 10 C pz 19 0.139110 1 Cl px
249 -0.139030 9 C pz 7 -0.127194 1 Cl px
104 0.125120 4 O pz 196 0.123591 7 C s
225 -0.119554 8 C s 282 -0.118740 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065459D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370780 3 C s 18 0.366106 1 Cl pz
17 -0.332739 1 Cl py 51 -0.295043 2 C s
254 -0.289441 9 C s 21 0.253626 1 Cl pz
82 -0.234527 3 C py 9 -0.227993 1 Cl pz
284 0.228575 10 C px 20 -0.225503 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984831D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.404834 1 Cl px 284 0.383543 10 C px
80 0.327426 3 C s 255 0.308621 9 C px
19 0.287003 1 Cl px 168 -0.267452 6 C px
254 -0.266997 9 C s 167 -0.265075 6 C s
225 -0.258983 8 C s 227 0.258076 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796513D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177184 6 C px 189 -0.162451 7 C px
218 0.157220 8 C px 320 -0.130804 13 H s
225 -0.127795 8 C s 156 0.123831 6 C px
185 -0.119859 7 C px 330 0.118437 14 H s
219 -0.114330 8 C py 214 0.109064 8 C px
Vector 37 Occ=2.000000D+00 E=-1.320927D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269653 4 O px 106 0.260607 4 O px
103 0.205707 4 O py 107 0.196168 4 O py
98 0.187204 4 O px 196 0.155779 7 C s
104 -0.150314 4 O pz 99 0.144441 4 O py
51 0.142895 2 C s 108 -0.143112 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050158D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210027 5 C pz 249 -0.188223 9 C pz
137 0.179345 5 C pz 220 -0.174351 8 C pz
253 -0.171537 9 C pz 162 0.144703 6 C pz
224 -0.140920 8 C pz 104 -0.138673 4 O pz
129 0.137820 5 C pz 108 -0.131110 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.826324D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205755 10 C pz 80 0.204597 3 C s
191 -0.200558 7 C pz 282 0.191760 10 C pz
162 -0.173837 6 C pz 284 0.171393 10 C px
195 -0.156972 7 C pz 254 -0.153058 9 C s
166 -0.151834 6 C pz 255 0.141665 9 C px
Vector 40 Occ=2.000000D+00 E=-8.154806D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.625149 9 C s 192 0.274969 7 C s
80 -0.266619 3 C s 190 0.265828 7 C py
194 0.246080 7 C py 283 0.239144 10 C s
196 -0.234558 7 C s 188 0.230510 7 C s
225 -0.231592 8 C s 139 -0.212877 5 C px
Vector 41 Occ=0.000000D+00 E= 5.578485D-02
MO Center= -7.6D-01, 5.8D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158957 7 C s 22 -0.951718 1 Cl s
139 -0.772857 5 C px 53 -0.504068 2 C py
225 -0.504513 8 C s 138 -0.436205 5 C s
352 0.418681 16 H s 285 0.399348 10 C py
54 -0.352351 2 C pz 82 -0.346688 3 C py
Vector 42 Occ=0.000000D+00 E= 8.582690D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.413404 2 C s 225 3.867171 8 C s
196 -2.563734 7 C s 312 -2.464114 12 H s
139 2.357707 5 C px 284 -2.171891 10 C px
302 -2.118811 11 H s 342 -2.065209 15 H s
254 1.907984 9 C s 256 -1.754901 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792822D-02
MO Center= 1.8D+00, -2.0D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.932486 5 C px 342 -4.749415 15 H s
225 4.603469 8 C s 80 3.708312 3 C s
255 3.558342 9 C px 138 2.964998 5 C s
167 -2.939016 6 C s 254 -2.756457 9 C s
256 -2.726002 9 C py 312 2.612962 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067674D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.179018 7 C s 22 -3.399929 1 Cl s
51 3.358468 2 C s 352 3.022784 16 H s
284 2.908050 10 C px 254 -2.316754 9 C s
312 1.994370 12 H s 54 -1.810302 2 C pz
285 1.776195 10 C py 140 -1.686427 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158804D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.257306 7 C s 312 -3.961087 12 H s
332 -3.929683 14 H s 352 3.479288 16 H s
302 3.302626 11 H s 285 2.998967 10 C py
226 2.973493 8 C px 52 -2.268343 2 C px
254 -2.125597 9 C s 284 1.726964 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296975D-01
MO Center= 2.5D+00, -7.8D-01, -5.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.086102 8 C s 80 7.800843 3 C s
226 -7.618639 8 C px 332 7.360822 14 H s
138 7.075982 5 C s 51 -6.888808 2 C s
342 -5.866537 15 H s 196 -4.994324 7 C s
254 -4.863242 9 C s 302 4.431646 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325799D-01
MO Center= 6.1D-03, 2.5D+00, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.089356 9 C s 80 -12.432558 3 C s
139 -10.346799 5 C px 322 7.552232 13 H s
284 -7.257045 10 C px 196 -7.128334 7 C s
168 5.908472 6 C px 169 -5.674881 6 C py
81 -5.359341 3 C px 140 5.368665 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419341D-01
MO Center= 1.3D+00, 4.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.460350 9 C s 322 3.408605 13 H s
168 3.288002 6 C px 352 -3.220193 16 H s
80 -3.200246 3 C s 196 -3.071420 7 C s
225 -2.958346 8 C s 140 2.570377 5 C py
342 2.378513 15 H s 169 -2.203715 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447438D-01
MO Center= 9.2D-01, -8.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.646556 16 H s 225 6.791467 8 C s
256 -5.331932 9 C py 302 -5.118150 11 H s
342 -4.954978 15 H s 285 4.914052 10 C py
283 -4.764817 10 C s 168 -3.302503 6 C px
332 3.141689 14 H s 226 -3.107465 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608906D-01
MO Center= -9.8D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.810615 8 C s 283 -6.605891 10 C s
256 -5.140061 9 C py 352 5.093067 16 H s
342 -4.079607 15 H s 254 -3.848058 9 C s
167 -2.717281 6 C s 22 2.683872 1 Cl s
285 2.683509 10 C py 51 -2.417264 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643159D-01
MO Center= -9.8D-01, -3.3D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.842831 2 C s 80 -9.669402 3 C s
82 6.289563 3 C py 138 -6.023078 5 C s
196 5.804339 7 C s 285 4.928177 10 C py
256 -4.888923 9 C py 283 -4.493047 10 C s
53 4.058974 2 C py 322 -3.923133 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681350D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.146701 8 C s 283 -9.137813 10 C s
51 8.904616 2 C s 139 8.792972 5 C px
254 -7.457798 9 C s 196 -5.760557 7 C s
138 5.336261 5 C s 256 -5.256519 9 C py
54 -5.043424 2 C pz 22 -4.418763 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775083D-01
MO Center= -1.7D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.167846 7 C s 284 7.160162 10 C px
51 -7.005390 2 C s 225 -7.004375 8 C s
168 -5.149032 6 C px 138 -4.934159 5 C s
82 -4.721851 3 C py 139 -4.740038 5 C px
283 4.401730 10 C s 197 -3.716284 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851112D-01
MO Center= 2.8D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.720004 7 C s 254 -15.577121 9 C s
225 -10.916980 8 C s 284 10.865076 10 C px
80 10.619397 3 C s 140 -10.446963 5 C py
168 -9.829689 6 C px 255 7.690587 9 C px
283 7.411352 10 C s 197 -5.809817 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896520D-01
MO Center= 7.3D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.782786 9 C s 80 -5.246903 3 C s
284 -3.623089 10 C px 139 -3.286966 5 C px
312 -3.185335 12 H s 196 -2.419412 7 C s
283 2.317731 10 C s 81 -2.030063 3 C px
22 1.946625 1 Cl s 54 1.823315 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966439D-01
MO Center= 4.6D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.317771 5 C px 80 17.927391 3 C s
254 -14.999351 9 C s 138 14.189311 5 C s
196 -14.096274 7 C s 225 12.964811 8 C s
51 11.953686 2 C s 167 -9.961277 6 C s
285 -7.272219 10 C py 283 -6.741500 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043834D-01
MO Center= 1.6D+00, 1.5D-01, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.586716 7 C s 225 -13.964487 8 C s
284 11.409890 10 C px 283 9.198782 10 C s
140 -7.788905 5 C py 80 7.730498 3 C s
255 7.752129 9 C px 254 -7.485048 9 C s
168 -5.316503 6 C px 197 -4.986310 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089066D-01
MO Center= 1.6D+00, -1.2D+00, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.596639 2 C s 139 10.669623 5 C px
167 -8.915400 6 C s 255 8.218888 9 C px
225 6.032444 8 C s 342 -5.898061 15 H s
81 5.282548 3 C px 285 -5.212566 10 C py
227 5.141235 8 C py 140 -4.855276 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131417D-01
MO Center= 5.9D-01, 4.6D-01, -4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.774435 2 C s 139 15.351470 5 C px
167 -12.133951 6 C s 254 -10.276418 9 C s
81 9.272880 3 C px 255 7.366235 9 C px
83 -6.840501 3 C pz 284 6.710928 10 C px
80 6.033430 3 C s 82 5.333351 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172363D-01
MO Center= 4.3D-01, -1.8D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -25.997409 8 C s 51 24.751122 2 C s
138 -16.140369 5 C s 196 11.986778 7 C s
81 10.546717 3 C px 80 -9.529362 3 C s
256 7.372313 9 C py 283 7.086609 10 C s
226 7.026300 8 C px 22 -6.774377 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185872D-01
MO Center= -1.0D+00, -6.7D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.703839 9 C s 196 -16.011397 7 C s
283 8.106144 10 C s 140 7.327980 5 C py
256 7.250046 9 C py 284 -7.244782 10 C px
80 -7.107457 3 C s 352 -6.648302 16 H s
51 5.821756 2 C s 312 -5.287356 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255905D-01
MO Center= -3.0D-01, -6.8D-04, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.207627 10 C s 225 -9.057006 8 C s
256 8.404210 9 C py 284 8.290470 10 C px
227 7.780910 8 C py 312 6.689169 12 H s
255 6.554426 9 C px 51 -5.269861 2 C s
285 -5.145945 10 C py 169 -4.843039 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301687D-01
MO Center= 9.3D-01, -1.4D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.439544 8 C s 256 -13.264816 9 C py
283 -11.199117 10 C s 285 10.404427 10 C py
80 -9.960529 3 C s 284 -7.962123 10 C px
342 -6.965681 15 H s 302 6.604704 11 H s
227 -6.514314 8 C py 352 6.337398 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371160D-01
MO Center= 5.4D-02, -4.8D-01, -6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.418942 5 C px 80 13.261584 3 C s
254 -11.931610 9 C s 81 10.496816 3 C px
22 9.657734 1 Cl s 196 -9.527799 7 C s
285 -9.460168 10 C py 167 -8.242776 6 C s
53 8.069771 2 C py 255 8.039822 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441751D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.287133 9 C s 80 -15.674153 3 C s
196 -15.391716 7 C s 284 -14.570881 10 C px
225 11.288614 8 C s 226 -7.633662 8 C px
139 -7.077587 5 C px 332 6.645680 14 H s
352 -6.672633 16 H s 168 5.766396 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465546D-01
MO Center= 1.1D+00, -2.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -20.030837 3 C s 51 19.416890 2 C s
138 -14.761135 5 C s 254 11.909591 9 C s
226 9.397944 8 C px 196 8.441614 7 C s
225 -8.406385 8 C s 255 -7.371142 9 C px
139 -6.797627 5 C px 302 -6.467337 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525728D-01
MO Center= 5.6D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.535364 9 C s 51 -19.315095 2 C s
139 -18.395956 5 C px 80 -16.448474 3 C s
225 -16.118897 8 C s 167 14.205009 6 C s
168 12.993679 6 C px 196 -12.280235 7 C s
140 11.253230 5 C py 283 10.912002 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585071D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.065285 2 C s 168 20.789228 6 C px
225 -19.878402 8 C s 81 16.995946 3 C px
197 15.411471 7 C px 82 14.456815 3 C py
196 -12.536803 7 C s 169 12.186870 6 C py
198 -9.529072 7 C py 227 -8.955222 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618086D-01
MO Center= 1.4D+00, 4.9D-01, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.780088 7 C s 254 -6.063811 9 C s
51 5.985340 2 C s 284 4.780555 10 C px
168 -4.367157 6 C px 167 -4.240423 6 C s
228 -3.913697 8 C pz 83 -3.510669 3 C pz
139 3.414814 5 C px 199 3.333351 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658128D-01
MO Center= 9.9D-01, 4.3D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.239853 9 C s 80 -6.572559 3 C s
225 -6.094940 8 C s 285 6.075248 10 C py
352 5.910633 16 H s 139 -4.981736 5 C px
196 -3.839098 7 C s 342 -3.542566 15 H s
168 3.499713 6 C px 52 -2.953449 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693808D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.061595 9 C s 139 7.639594 5 C px
169 7.582058 6 C py 322 -6.652197 13 H s
22 6.134444 1 Cl s 140 -5.329912 5 C py
82 5.119250 3 C py 80 4.135475 3 C s
168 -3.898894 6 C px 227 -3.827728 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752712D-01
MO Center= 8.7D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.646908 2 C s 80 -9.045303 3 C s
284 -7.437054 10 C px 254 5.829248 9 C s
82 5.756838 3 C py 196 -5.782872 7 C s
140 4.617315 5 C py 168 4.528334 6 C px
83 -4.253950 3 C pz 141 4.047980 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.792958D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.503318 8 C s 51 -17.846401 2 C s
197 -10.488861 7 C px 81 -9.710917 3 C px
168 -9.418251 6 C px 82 -7.925919 3 C py
352 -7.609645 16 H s 255 -7.101191 9 C px
198 5.612534 7 C py 227 5.352088 8 C py
Vector 74 Occ=0.000000D+00 E= 2.857064D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.104961 8 C py 254 12.588598 9 C s
80 -11.789991 3 C s 168 -9.457419 6 C px
352 9.005448 16 H s 255 8.654063 9 C px
51 8.481003 2 C s 167 -8.319506 6 C s
285 7.912545 10 C py 138 -7.441162 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930078D-01
MO Center= 6.8D-01, 3.6D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.381453 8 C s 196 14.536363 7 C s
227 -14.316441 8 C py 283 -13.605964 10 C s
80 -12.895225 3 C s 284 -12.830798 10 C px
51 12.676660 2 C s 255 -12.338054 9 C px
256 -9.547629 9 C py 254 -7.367460 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990958D-01
MO Center= 6.1D-01, 7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.238370 2 C s 225 -16.910866 8 C s
283 8.520024 10 C s 22 -8.050086 1 Cl s
254 7.017271 9 C s 256 5.993124 9 C py
83 -5.300676 3 C pz 140 5.073971 5 C py
139 4.613857 5 C px 196 -4.235390 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088474D-01
MO Center= 4.4D-01, 2.3D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.277096 9 C s 51 -25.859917 2 C s
225 -20.085492 8 C s 283 19.846510 10 C s
139 -18.479957 5 C px 81 -16.227640 3 C px
227 14.670559 8 C py 285 12.653880 10 C py
80 -11.497114 3 C s 167 10.810591 6 C s
Vector 78 Occ=0.000000D+00 E= 3.152190D-01
MO Center= 1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.704691 3 C s 196 -26.095839 7 C s
225 -22.987893 8 C s 138 16.406066 5 C s
22 -14.014213 1 Cl s 140 12.548454 5 C py
256 12.105707 9 C py 283 11.776663 10 C s
168 10.728416 6 C px 285 -10.736384 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235490D-01
MO Center= 1.3D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.581267 2 C s 80 -34.831421 3 C s
254 34.573028 9 C s 225 -29.055330 8 C s
138 -23.547548 5 C s 140 16.088034 5 C py
168 12.352531 6 C px 283 11.770593 10 C s
226 10.432634 8 C px 139 -9.469846 5 C px
Vector 80 Occ=0.000000D+00 E= 3.277067D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.465574 8 C s 51 48.730347 2 C s
196 -45.262467 7 C s 283 -33.376443 10 C s
167 -30.928401 6 C s 82 19.307010 3 C py
81 18.244736 3 C px 139 14.397198 5 C px
198 11.913609 7 C py 80 -11.681298 3 C s
Vector 81 Occ=0.000000D+00 E= 3.344769D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.940442 9 C s 196 47.866135 7 C s
227 -40.130089 8 C py 283 -37.349452 10 C s
225 27.215640 8 C s 255 -24.874779 9 C px
256 -23.291426 9 C py 197 13.644726 7 C px
198 -10.172689 7 C py 167 9.677429 6 C s
Vector 82 Occ=0.000000D+00 E= 3.394738D-01
MO Center= 6.3D-01, 2.0D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.544925 3 C s 139 27.797891 5 C px
167 -26.682985 6 C s 255 23.812978 9 C px
254 -22.351446 9 C s 227 21.980185 8 C py
138 17.176987 5 C s 284 16.633507 10 C px
140 -13.419775 5 C py 285 -13.439014 10 C py
Vector 83 Occ=0.000000D+00 E= 3.443869D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.852144 9 C s 139 -32.342998 5 C px
225 -31.786364 8 C s 283 28.703528 10 C s
138 -23.510895 5 C s 80 -20.231192 3 C s
227 18.559440 8 C py 256 17.353675 9 C py
197 -13.090095 7 C px 51 -11.891358 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532365D-01
MO Center= 1.3D+00, 2.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.366792 8 C py 255 -42.228092 9 C px
167 41.525214 6 C s 80 -36.356030 3 C s
284 -36.090920 10 C px 283 -34.197382 10 C s
139 -29.282647 5 C px 197 27.667534 7 C px
225 23.273138 8 C s 140 22.378162 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617099D-01
MO Center= 1.1D+00, 9.6D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.626808 7 C s 225 -46.660851 8 C s
284 46.623340 10 C px 168 -44.189992 6 C px
283 38.140534 10 C s 138 -37.454664 5 C s
197 -34.493407 7 C px 167 -33.134467 6 C s
140 -32.151557 5 C py 255 31.098724 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694492D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.222752 6 C s 227 -29.881431 8 C py
168 23.586551 6 C px 255 -22.525376 9 C px
284 -22.634621 10 C px 197 22.174290 7 C px
256 -17.345879 9 C py 283 -16.922597 10 C s
139 -15.920818 5 C px 198 -14.545693 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823276D-01
MO Center= 8.4D-01, 1.2D+00, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.207126 6 C px 197 47.244933 7 C px
227 -44.482354 8 C py 80 37.621330 3 C s
254 -37.286226 9 C s 169 36.589065 6 C py
196 -34.840433 7 C s 225 -32.886852 8 C s
51 31.302717 2 C s 138 28.991839 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966179D-01
MO Center= -5.0D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.331996 2 C s 168 28.062898 6 C px
227 -25.787208 8 C py 197 21.753109 7 C px
225 -21.810821 8 C s 255 -19.114112 9 C px
22 -17.247002 1 Cl s 80 -16.537748 3 C s
81 16.148596 3 C px 169 15.453843 6 C py
Vector 89 Occ=0.000000D+00 E= 4.036293D-01
MO Center= 6.4D-01, -2.0D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.970458 7 C s 138 -27.107503 5 C s
168 -26.698020 6 C px 284 21.347703 10 C px
197 -18.927171 7 C px 51 17.016309 2 C s
140 -17.021141 5 C py 225 -13.925646 8 C s
169 -13.388804 6 C py 167 -12.998876 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136200D-01
MO Center= 4.5D-01, 2.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.621977 7 C s 80 -12.591388 3 C s
168 -12.438026 6 C px 138 -10.933951 5 C s
256 10.060262 9 C py 139 -8.658582 5 C px
342 8.041063 15 H s 81 -7.661483 3 C px
255 -6.725187 9 C px 51 5.389356 2 C s
Vector 91 Occ=0.000000D+00 E= 4.151568D-01
MO Center= -2.9D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.831216 2 C s 168 18.820517 6 C px
196 -16.915133 7 C s 82 16.005427 3 C py
80 -15.554868 3 C s 284 -13.726865 10 C px
254 12.995137 9 C s 256 -12.240509 9 C py
283 -11.454696 10 C s 22 -8.257069 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188560D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.929125 3 C s 254 -24.405884 9 C s
138 18.462660 5 C s 139 15.998843 5 C px
226 -14.694351 8 C px 169 12.598526 6 C py
255 11.200397 9 C px 196 -10.000549 7 C s
332 9.058163 14 H s 284 8.745010 10 C px
Vector 93 Occ=0.000000D+00 E= 4.343597D-01
MO Center= -4.3D-01, 9.6D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.904196 7 C s 254 -23.789608 9 C s
168 -19.445498 6 C px 225 19.459356 8 C s
140 -16.486286 5 C py 139 15.240561 5 C px
256 -10.792366 9 C py 167 -10.304465 6 C s
283 -10.208488 10 C s 51 8.788035 2 C s
Vector 94 Occ=0.000000D+00 E= 4.427850D-01
MO Center= 1.2D-01, 4.7D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.051255 8 C s 254 -14.257737 9 C s
283 -14.107413 10 C s 82 13.010096 3 C py
51 11.750244 2 C s 256 -11.478820 9 C py
139 10.661845 5 C px 140 -7.253772 5 C py
227 -7.212316 8 C py 167 -5.938009 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545599D-01
MO Center= -8.1D-01, 6.1D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.672327 2 C s 139 14.066738 5 C px
167 -13.654114 6 C s 284 13.699477 10 C px
285 -12.988997 10 C py 80 12.511048 3 C s
81 12.156964 3 C px 254 -11.107178 9 C s
256 10.869506 9 C py 83 -8.628300 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676676D-01
MO Center= -1.6D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.268934 6 C px 225 -24.044591 8 C s
51 18.428310 2 C s 254 16.936556 9 C s
196 -16.677919 7 C s 140 14.683819 5 C py
167 12.933603 6 C s 226 10.947250 8 C px
197 10.790275 7 C px 80 -10.608267 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850775D-01
MO Center= -2.9D-01, 6.8D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.249802 8 C s 80 -25.875574 3 C s
168 -23.354962 6 C px 196 20.190007 7 C s
167 -14.895811 6 C s 283 -13.329621 10 C s
138 -13.261275 5 C s 140 -12.981161 5 C py
226 -12.425719 8 C px 197 -11.046023 7 C px
Vector 98 Occ=0.000000D+00 E= 4.937488D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.027562 2 C s 167 -13.721983 6 C s
255 10.079004 9 C px 168 -9.899921 6 C px
227 9.375510 8 C py 139 8.510665 5 C px
285 -8.157162 10 C py 284 7.310848 10 C px
197 -6.631850 7 C px 47 -6.021975 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973291D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.055225 2 C s 284 11.575478 10 C px
225 -9.422063 8 C s 167 -9.090804 6 C s
81 7.780916 3 C px 196 6.865656 7 C s
138 -6.257051 5 C s 169 6.190440 6 C py
250 -5.724726 9 C s 254 -5.693419 9 C s
Vector 100 Occ=0.000000D+00 E= 5.097031D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.100441 2 C s 80 10.974694 3 C s
254 -9.602473 9 C s 285 -9.448288 10 C py
81 9.207601 3 C px 284 7.693759 10 C px
352 -6.908393 16 H s 225 -6.297744 8 C s
167 -6.211051 6 C s 256 5.586334 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180474D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.240500 3 C s 196 -10.998324 7 C s
139 10.499048 5 C px 167 -9.594020 6 C s
255 8.996514 9 C px 227 8.778051 8 C py
81 7.704611 3 C px 76 6.849622 3 C s
82 6.394127 3 C py 138 5.987863 5 C s
Vector 102 Occ=0.000000D+00 E= 5.284346D-01
MO Center= 1.0D-01, -8.3D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.259448 7 C s 254 -13.797985 9 C s
168 -11.904886 6 C px 284 11.296229 10 C px
140 -11.117518 5 C py 139 10.791661 5 C px
255 10.342296 9 C px 167 -10.052314 6 C s
80 8.583924 3 C s 227 6.653828 8 C py
Vector 103 Occ=0.000000D+00 E= 5.422962D-01
MO Center= -5.7D-01, -3.3D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.822477 2 C s 196 11.887537 7 C s
167 -8.425913 6 C s 138 -8.076964 5 C s
82 7.333055 3 C py 284 7.336274 10 C px
225 -7.146876 8 C s 140 -6.237474 5 C py
81 6.183081 3 C px 254 -5.468704 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562172D-01
MO Center= 6.1D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.748906 3 C s 254 -22.233359 9 C s
138 21.662795 5 C s 139 17.938239 5 C px
225 15.697054 8 C s 283 -12.450658 10 C s
196 -11.162658 7 C s 169 10.597842 6 C py
227 -8.552870 8 C py 256 -8.534392 9 C py
Vector 105 Occ=0.000000D+00 E= 5.603353D-01
MO Center= -1.2D+00, -8.1D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.803557 7 C s 51 13.320667 2 C s
139 11.710246 5 C px 168 11.163745 6 C px
197 8.542105 7 C px 283 -7.904934 10 C s
169 7.493826 6 C py 227 -7.354061 8 C py
81 7.298811 3 C px 82 6.446044 3 C py
Vector 106 Occ=0.000000D+00 E= 5.659178D-01
MO Center= -3.2D-01, -9.6D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.911177 6 C s 82 -6.280030 3 C py
81 -5.541997 3 C px 140 5.363279 5 C py
279 5.052087 10 C s 51 -4.800840 2 C s
163 -4.640704 6 C s 134 4.427926 5 C s
197 3.827143 7 C px 47 3.739075 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800570D-01
MO Center= -3.0D-01, -5.7D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.864959 9 C s 80 -10.525335 3 C s
139 -9.153133 5 C px 283 8.544809 10 C s
227 7.975756 8 C py 138 -6.932500 5 C s
197 -5.531718 7 C px 134 5.159995 5 C s
169 -4.961699 6 C py 250 -4.610740 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823135D-01
MO Center= 3.0D-01, 1.2D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.569978 2 C s 163 6.717268 6 C s
225 -4.961557 8 C s 254 4.537620 9 C s
196 -4.196289 7 C s 168 4.124433 6 C px
250 -3.849789 9 C s 134 3.736527 5 C s
76 3.323591 3 C s 109 -3.337968 4 O s
Vector 109 Occ=0.000000D+00 E= 5.937725D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.350400 7 C s 139 -10.008358 5 C px
51 -7.244998 2 C s 225 -6.709373 8 C s
138 -6.482679 5 C s 82 -6.299565 3 C py
168 -6.144436 6 C px 284 4.548903 10 C px
76 -3.852830 3 C s 22 -3.512833 1 Cl s
Vector 110 Occ=0.000000D+00 E= 6.044019D-01
MO Center= 3.1D-01, -5.1D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.061736 1 Cl s 279 5.545300 10 C s
76 4.748672 3 C s 51 -4.525788 2 C s
53 4.327801 2 C py 352 4.306589 16 H s
81 4.226674 3 C px 221 -3.937918 8 C s
255 3.399478 9 C px 82 3.330328 3 C py
Vector 111 Occ=0.000000D+00 E= 6.126659D-01
MO Center= 8.6D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.012996 3 C s 284 19.293435 10 C px
255 16.682858 9 C px 167 -14.346427 6 C s
227 14.245681 8 C py 254 -11.943254 9 C s
283 11.509856 10 C s 168 -11.433808 6 C px
197 -9.272568 7 C px 140 -9.080744 5 C py
Vector 112 Occ=0.000000D+00 E= 6.188093D-01
MO Center= -7.0D-01, -5.9D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.419964 10 C s 168 11.848459 6 C px
227 -11.568535 8 C py 255 -9.671228 9 C px
225 8.772853 8 C s 197 8.421785 7 C px
256 -7.790703 9 C py 284 -6.669364 10 C px
167 6.581401 6 C s 22 5.675671 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.242798D-01
MO Center= 5.0D-01, -9.3D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.977153 8 C s 196 -9.172930 7 C s
51 8.543665 2 C s 22 -7.120103 1 Cl s
279 6.179999 10 C s 254 4.780731 9 C s
283 -4.594947 10 C s 76 -4.487648 3 C s
138 4.427034 5 C s 140 3.641931 5 C py
Vector 114 Occ=0.000000D+00 E= 6.399896D-01
MO Center= 7.0D-01, -1.7D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.623751 6 C px 283 -17.478311 10 C s
196 -16.392155 7 C s 227 -14.387997 8 C py
51 13.255534 2 C s 197 12.885983 7 C px
255 -11.792444 9 C px 284 -11.754181 10 C px
256 -11.631729 9 C py 225 11.136729 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477453D-01
MO Center= 1.3D+00, 4.6D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.758252 3 C s 283 13.145291 10 C s
284 13.161408 10 C px 254 -12.488647 9 C s
255 11.253869 9 C px 225 -11.064618 8 C s
139 10.236283 5 C px 196 10.191302 7 C s
168 -9.945502 6 C px 285 -9.550483 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487340D-01
MO Center= -5.3D-01, -1.2D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.891359 6 C s 168 12.220455 6 C px
197 9.845570 7 C px 225 -9.089163 8 C s
196 -8.978581 7 C s 284 -8.672556 10 C px
227 -8.250401 8 C py 139 -7.265273 5 C px
169 6.310495 6 C py 254 6.282149 9 C s
Vector 117 Occ=0.000000D+00 E= 6.612363D-01
MO Center= 8.6D-01, 5.9D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.416647 7 C s 254 -12.373865 9 C s
284 9.286798 10 C px 80 8.918733 3 C s
140 -7.681540 5 C py 225 -7.717622 8 C s
167 -7.558318 6 C s 221 -7.184758 8 C s
250 6.529271 9 C s 279 -6.202382 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742691D-01
MO Center= 7.9D-01, -3.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.289280 8 C s 254 7.628928 9 C s
47 7.552450 2 C s 22 -5.941166 1 Cl s
196 -5.673213 7 C s 139 -4.977106 5 C px
284 -4.390432 10 C px 227 4.099588 8 C py
51 -3.990885 2 C s 76 -3.891319 3 C s
Vector 119 Occ=0.000000D+00 E= 6.779743D-01
MO Center= 8.8D-01, 2.5D-01, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.447969 2 C s 168 16.796958 6 C px
196 -15.849472 7 C s 80 -15.056394 3 C s
254 14.448459 9 C s 284 -12.012279 10 C px
140 11.622919 5 C py 227 -11.128697 8 C py
197 11.022012 7 C px 255 -10.442010 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830132D-01
MO Center= 1.7D-01, 1.6D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.400520 5 C px 138 10.202001 5 C s
47 10.076767 2 C s 225 9.965478 8 C s
196 -9.503536 7 C s 51 8.941938 2 C s
254 -7.600510 9 C s 283 -6.666629 10 C s
80 6.592162 3 C s 169 5.929083 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881217D-01
MO Center= 4.3D-01, 3.8D-02, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.205202 2 C s 225 -15.187367 8 C s
284 11.434130 10 C px 139 10.898237 5 C px
80 9.394428 3 C s 81 9.228204 3 C px
283 8.673608 10 C s 256 8.392756 9 C py
167 -7.893773 6 C s 285 -7.190284 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039407D-01
MO Center= 1.1D+00, 2.7D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.405598 8 C s 196 -10.001561 7 C s
283 -6.523062 10 C s 284 -6.461198 10 C px
138 6.316220 5 C s 6 4.814205 1 Cl s
22 -3.315829 1 Cl s 250 2.822016 9 C s
256 -2.829358 9 C py 47 2.419633 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094416D-01
MO Center= -1.4D-01, -2.0D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.854030 9 C s 80 20.242703 3 C s
284 13.105154 10 C px 196 11.277508 7 C s
51 -8.808226 2 C s 225 -8.430678 8 C s
139 8.159544 5 C px 140 -8.046910 5 C py
255 7.160954 9 C px 6 6.346281 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200622D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.018950 8 C s 196 -10.065757 7 C s
284 -7.071932 10 C px 51 -6.162869 2 C s
283 -5.019301 10 C s 254 4.841287 9 C s
138 4.728796 5 C s 76 -3.497827 3 C s
80 -3.272537 3 C s 81 -3.229835 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251542D-01
MO Center= 8.5D-01, -2.9D-02, 6.9D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.338160 3 C s 80 -5.660017 3 C s
283 -5.093641 10 C s 255 -4.910571 9 C px
225 4.749012 8 C s 227 -4.675106 8 C py
279 4.325512 10 C s 284 -4.202178 10 C px
6 -4.134383 1 Cl s 256 -3.692486 9 C py
Vector 126 Occ=0.000000D+00 E= 7.287077D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.207141 8 C s 51 15.332111 2 C s
192 -9.636354 7 C s 255 9.330128 9 C px
82 8.415789 3 C py 81 8.282605 3 C px
76 -7.935704 3 C s 283 7.477958 10 C s
140 -6.662271 5 C py 227 6.273980 8 C py
Vector 127 Occ=0.000000D+00 E= 7.479736D-01
MO Center= 1.5D-01, -5.8D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.003879 2 C s 80 -16.818617 3 C s
284 -14.447923 10 C px 255 -13.275745 9 C px
76 -12.393736 3 C s 227 -11.438330 8 C py
168 10.630992 6 C px 254 9.883437 9 C s
140 8.988982 5 C py 197 8.787566 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565646D-01
MO Center= 7.6D-01, 5.6D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.312469 2 C s 168 10.501350 6 C px
80 10.395306 3 C s 196 -8.983205 7 C s
81 8.918445 3 C px 225 -8.960896 8 C s
279 8.002367 10 C s 254 -7.680389 9 C s
250 -7.567772 9 C s 169 7.412672 6 C py
Vector 129 Occ=0.000000D+00 E= 7.674377D-01
MO Center= 1.2D+00, 3.3D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.260776 2 C s 225 -14.856850 8 C s
196 13.828811 7 C s 227 -12.899013 8 C py
80 -12.411333 3 C s 167 11.284549 6 C s
138 -11.181416 5 C s 139 -10.935500 5 C px
255 -10.986053 9 C px 197 8.422617 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704651D-01
MO Center= 1.1D+00, 1.5D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.396193 3 C s 51 -16.853308 2 C s
284 9.761865 10 C px 254 -9.478126 9 C s
138 8.940760 5 C s 225 -7.119248 8 C s
256 6.979338 9 C py 285 -6.513893 10 C py
255 6.079014 9 C px 283 5.952683 10 C s
Vector 131 Occ=0.000000D+00 E= 7.798676D-01
MO Center= 6.2D-01, 9.4D-02, -9.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.564355 2 C s 139 15.361568 5 C px
80 14.567990 3 C s 254 -13.530682 9 C s
285 -9.843471 10 C py 163 8.942544 6 C s
81 8.256424 3 C px 167 -8.107163 6 C s
192 -7.523692 7 C s 196 -7.392192 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828686D-01
MO Center= 2.0D+00, 3.2D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.783505 8 C s 196 -18.589624 7 C s
51 -18.343189 2 C s 221 -16.024186 8 C s
284 -13.098370 10 C px 226 -11.117852 8 C px
138 10.866540 5 C s 283 -10.841003 10 C s
250 10.374016 9 C s 254 8.284120 9 C s
Vector 133 Occ=0.000000D+00 E= 7.927850D-01
MO Center= 1.6D+00, 6.3D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.505797 8 C s 254 -22.425911 9 C s
283 -22.527466 10 C s 221 -14.708537 8 C s
139 14.461465 5 C px 138 14.181356 5 C s
80 12.391583 3 C s 250 11.583555 9 C s
256 -10.834166 9 C py 227 -8.804759 8 C py
Vector 134 Occ=0.000000D+00 E= 8.005136D-01
MO Center= 1.0D+00, -6.9D-03, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.362646 7 C s 51 -17.654644 2 C s
139 -17.688324 5 C px 225 -16.184052 8 C s
138 -14.960651 5 C s 192 -12.530062 7 C s
168 -11.315970 6 C px 163 10.114373 6 C s
167 9.335801 6 C s 80 -8.720582 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102776D-01
MO Center= 3.4D-02, 1.9D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.936106 2 C s 138 -10.326058 5 C s
80 -10.238197 3 C s 196 8.627917 7 C s
22 -7.238458 1 Cl s 221 6.847683 8 C s
225 -6.017538 8 C s 192 -5.348063 7 C s
54 -4.909100 2 C pz 301 -4.362885 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120806D-01
MO Center= 8.1D-01, -8.8D-02, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.728716 2 C s 196 23.714718 7 C s
138 -13.755258 5 C s 254 -11.465521 9 C s
82 9.486876 3 C py 80 -9.200138 3 C s
167 -8.906476 6 C s 226 8.431044 8 C px
285 8.146484 10 C py 81 8.053916 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202571D-01
MO Center= 1.3D+00, 5.2D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.378013 9 C s 225 19.841358 8 C s
139 14.689257 5 C px 196 14.618216 7 C s
168 -14.161232 6 C px 140 -12.282450 5 C py
167 -12.099295 6 C s 256 -10.414500 9 C py
283 -10.049216 10 C s 250 9.040050 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281210D-01
MO Center= 1.5D+00, 1.3D+00, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.710632 8 C s 254 -16.965540 9 C s
139 12.102869 5 C px 80 11.785978 3 C s
168 -10.579775 6 C px 226 -10.411337 8 C px
283 -9.657228 10 C s 138 9.082419 5 C s
140 -8.333952 5 C py 169 7.730385 6 C py
Vector 139 Occ=0.000000D+00 E= 8.294247D-01
MO Center= 1.1D+00, 6.8D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.897424 8 C s 167 12.322641 6 C s
168 12.193242 6 C px 254 11.693709 9 C s
139 -10.070424 5 C px 192 -8.898650 7 C s
140 8.709571 5 C py 80 -8.262672 3 C s
284 -8.150800 10 C px 250 7.353088 9 C s
Vector 140 Occ=0.000000D+00 E= 8.421180D-01
MO Center= 7.5D-01, 8.5D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.936216 9 C s 80 -13.913136 3 C s
196 -13.085154 7 C s 139 -10.469711 5 C px
140 9.117587 5 C py 134 7.791187 5 C s
51 7.712681 2 C s 284 -7.201788 10 C px
168 6.309814 6 C px 221 -5.446085 8 C s
Vector 141 Occ=0.000000D+00 E= 8.522913D-01
MO Center= 5.1D-01, 2.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.545648 9 C s 225 -11.690415 8 C s
134 -11.144500 5 C s 256 9.713035 9 C py
283 9.371597 10 C s 76 9.215961 3 C s
196 -8.974489 7 C s 250 -8.212083 9 C s
51 7.815815 2 C s 227 5.865731 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543554D-01
MO Center= 9.6D-01, 3.2D-01, 4.9D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.973939 9 C s 76 -11.678175 3 C s
51 -9.643360 2 C s 196 -9.643509 7 C s
168 8.703683 6 C px 167 8.427719 6 C s
284 -8.452696 10 C px 279 -7.918281 10 C s
80 -6.879049 3 C s 134 6.083061 5 C s
Vector 143 Occ=0.000000D+00 E= 8.701234D-01
MO Center= 7.5D-01, 1.3D-01, -9.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.253797 5 C s 80 -6.908342 3 C s
192 -6.139765 7 C s 196 5.762339 7 C s
225 5.437898 8 C s 221 -4.910301 8 C s
138 -3.645801 5 C s 81 -3.561234 3 C px
281 -3.557759 10 C py 168 -3.530851 6 C px
Vector 144 Occ=0.000000D+00 E= 8.772573D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.470820 6 C s 51 8.063928 2 C s
196 -7.935320 7 C s 225 6.125989 8 C s
254 5.098246 9 C s 76 -5.017757 3 C s
279 -4.295092 10 C s 82 3.897826 3 C py
284 -3.917093 10 C px 167 -3.639929 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866447D-01
MO Center= 5.0D-01, 5.3D-01, -6.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.736133 3 C s 138 8.780067 5 C s
279 8.205642 10 C s 196 -7.210876 7 C s
254 -6.751403 9 C s 168 6.087904 6 C px
163 -5.994993 6 C s 197 5.699706 7 C px
225 -4.562187 8 C s 109 -4.220008 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101675D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.128422 3 C s 139 4.406650 5 C px
284 4.152810 10 C px 254 -4.000157 9 C s
192 3.401829 7 C s 255 3.008848 9 C px
6 -2.697556 1 Cl s 283 2.656822 10 C s
168 -2.627837 6 C px 225 -2.604065 8 C s
Vector 147 Occ=0.000000D+00 E= 9.224677D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.248695 6 C s 192 -15.862290 7 C s
279 15.046469 10 C s 250 -14.195264 9 C s
134 -13.380758 5 C s 221 12.587498 8 C s
227 8.400926 8 C py 254 7.860325 9 C s
255 6.732970 9 C px 225 -6.052276 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382681D-01
MO Center= 3.1D-01, 8.9D-02, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.933571 6 C s 192 -12.735477 7 C s
51 8.336641 2 C s 80 -7.414243 3 C s
227 -6.605802 8 C py 168 6.296282 6 C px
255 -6.053292 9 C px 134 -5.761481 5 C s
221 5.420170 8 C s 139 -5.362957 5 C px
Vector 149 Occ=0.000000D+00 E= 9.602953D-01
MO Center= 9.2D-01, 1.4D-01, -1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.258028 5 C px 196 -11.040212 7 C s
51 10.776352 2 C s 80 9.894036 3 C s
47 -8.108336 2 C s 192 7.097931 7 C s
138 6.933709 5 C s 254 -5.739462 9 C s
168 5.580148 6 C px 81 5.235929 3 C px
Vector 150 Occ=0.000000D+00 E= 9.636942D-01
MO Center= 4.8D-01, -9.2D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.673216 8 C py 80 10.810769 3 C s
283 10.207534 10 C s 255 9.688390 9 C px
284 9.600537 10 C px 225 -7.569970 8 C s
51 -7.304315 2 C s 256 7.156621 9 C py
197 -6.761964 7 C px 167 -6.591092 6 C s
Vector 151 Occ=0.000000D+00 E= 9.730107D-01
MO Center= 9.4D-01, 7.3D-01, -9.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.974878 2 C s 168 -11.915406 6 C px
225 10.808559 8 C s 197 -9.913408 7 C px
227 9.545315 8 C py 167 -8.159233 6 C s
165 7.439813 6 C py 51 -6.664390 2 C s
80 -6.373197 3 C s 221 -5.907047 8 C s
Vector 152 Occ=0.000000D+00 E= 9.929489D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.486922 6 C px 283 -7.354813 10 C s
51 6.537276 2 C s 196 -6.445525 7 C s
227 -5.558383 8 C py 197 5.071254 7 C px
82 4.676295 3 C py 225 4.617632 8 C s
163 4.413915 6 C s 81 4.367505 3 C px
Vector 153 Occ=0.000000D+00 E= 1.010979D+00
MO Center= 5.9D-01, 6.4D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.507787 8 C s 134 4.636216 5 C s
196 3.474896 7 C s 168 -2.991181 6 C px
279 -2.763721 10 C s 80 -2.594148 3 C s
81 -2.314006 3 C px 283 -2.009200 10 C s
139 -1.958695 5 C px 51 -1.861500 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018513D+00
MO Center= 4.5D-01, 1.3D-01, 8.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.846568 5 C py 163 -10.684510 6 C s
284 9.917925 10 C px 167 -8.721259 6 C s
280 -8.726190 10 C px 168 -8.319707 6 C px
227 7.998438 8 C py 255 7.703355 9 C px
47 -7.552699 2 C s 80 7.349199 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035451D+00
MO Center= 6.1D-01, 3.5D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.315741 2 C s 192 -9.222809 7 C s
279 7.092355 10 C s 51 -6.231405 2 C s
250 -5.676319 9 C s 221 5.067180 8 C s
167 4.909267 6 C s 76 -4.865879 3 C s
284 -4.309759 10 C px 225 4.148526 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077702D+00
MO Center= 5.0D-01, -8.3D-03, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.380783 5 C s 76 -8.690768 3 C s
51 -5.443618 2 C s 225 4.603180 8 C s
254 4.408962 9 C s 284 -4.346561 10 C px
196 -4.125628 7 C s 77 -3.947004 3 C px
163 -3.788067 6 C s 279 -3.198796 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086079D+00
MO Center= 3.8D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.765901 5 C s 136 -8.262256 5 C py
78 7.605041 3 C py 254 7.048614 9 C s
109 -5.889520 4 O s 139 -5.622403 5 C px
163 5.467225 6 C s 168 -4.889515 6 C px
80 -4.190806 3 C s 227 4.149023 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133639D+00
MO Center= 1.1D+00, 3.7D-03, 8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.375410 9 C s 221 18.939793 8 C s
192 -18.379088 7 C s 134 -17.032455 5 C s
279 15.921453 10 C s 163 14.358295 6 C s
252 -9.671898 9 C py 222 -8.720177 8 C px
80 8.042346 3 C s 47 7.980265 2 C s
Vector 159 Occ=0.000000D+00 E= 1.149687D+00
MO Center= 8.7D-01, 3.0D-01, 1.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.643381 10 C s 250 -11.870879 9 C s
221 6.834035 8 C s 136 6.792133 5 C py
135 -6.017156 5 C px 281 5.812146 10 C py
168 4.883306 6 C px 163 -4.832272 6 C s
227 -4.796400 8 C py 197 4.757591 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153911D+00
MO Center= 1.2D-01, -7.5D-03, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.558837 5 C px 163 -6.327720 6 C s
77 5.835271 3 C px 76 5.426216 3 C s
168 -5.100030 6 C px 196 4.888883 7 C s
283 4.732289 10 C s 284 4.739195 10 C px
250 4.536715 9 C s 192 4.269684 7 C s
Vector 161 Occ=0.000000D+00 E= 1.168125D+00
MO Center= 4.8D-01, 1.4D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.044738 10 C s 250 -12.347938 9 C s
221 11.299667 8 C s 254 10.882290 9 C s
80 -8.710242 3 C s 192 -8.625752 7 C s
139 -8.228600 5 C px 281 8.155499 10 C py
136 7.508214 5 C py 135 -6.175298 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182103D+00
MO Center= 2.8D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.316959 3 C s 136 7.037738 5 C py
135 6.999800 5 C px 80 -6.919207 3 C s
134 -6.603844 5 C s 163 -6.418167 6 C s
279 6.296864 10 C s 221 5.661744 8 C s
196 4.997335 7 C s 225 4.845547 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194587D+00
MO Center= 7.6D-01, -6.2D-02, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.088352 9 C s 134 8.416384 5 C s
76 -7.745315 3 C s 139 -7.161398 5 C px
135 -6.137296 5 C px 80 -5.478375 3 C s
51 -5.353628 2 C s 283 4.490106 10 C s
279 4.321560 10 C s 82 -3.786840 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199093D+00
MO Center= 5.8D-01, 4.9D-01, 3.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.503174 10 C s 136 7.846816 5 C py
254 7.766396 9 C s 192 -7.491285 7 C s
138 -7.261830 5 C s 164 7.243319 6 C px
134 -7.049090 5 C s 139 -6.696927 5 C px
80 -6.356839 3 C s 135 -6.180728 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224917D+00
MO Center= 1.2D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.618729 9 C s 80 5.371000 3 C s
76 -4.358254 3 C s 225 -4.373229 8 C s
196 -4.201841 7 C s 136 -3.146558 5 C py
109 3.102926 4 O s 138 2.937602 5 C s
284 2.950706 10 C px 51 -2.776567 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235851D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.769232 6 C s 279 -4.781173 10 C s
80 -2.284687 3 C s 136 -2.222936 5 C py
82 2.210308 3 C py 81 2.082577 3 C px
51 2.035244 2 C s 192 -2.013608 7 C s
221 -1.959757 8 C s 281 -1.895525 10 C py
Vector 167 Occ=0.000000D+00 E= 1.242939D+00
MO Center= 3.0D-01, 4.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.601108 5 C s 163 -13.499202 6 C s
192 13.507092 7 C s 279 -11.307312 10 C s
250 10.615583 9 C s 135 9.364000 5 C px
221 -8.592278 8 C s 281 -7.683425 10 C py
252 6.169474 9 C py 164 -6.022598 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252060D+00
MO Center= 1.6D-01, 2.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.047083 6 C s 167 9.737526 6 C s
134 -9.683629 5 C s 51 -8.027710 2 C s
139 -7.972390 5 C px 221 7.515506 8 C s
47 -7.407831 2 C s 168 7.384779 6 C px
80 -6.542268 3 C s 254 6.465913 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263093D+00
MO Center= -5.2D-01, 3.7D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.896545 5 C px 80 6.076124 3 C s
284 4.909826 10 C px 279 4.853453 10 C s
134 -4.824353 5 C s 250 -4.647066 9 C s
254 -4.558800 9 C s 167 -4.484752 6 C s
285 -4.156943 10 C py 255 3.841617 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277308D+00
MO Center= 6.3D-01, 3.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.094220 10 C s 76 -10.849550 3 C s
135 -10.614630 5 C px 51 -9.014178 2 C s
221 7.547281 8 C s 139 -6.959476 5 C px
254 6.644571 9 C s 77 -6.119832 3 C px
82 -5.728670 3 C py 167 5.290429 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289306D+00
MO Center= -7.9D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.269296 10 C s 134 -15.122527 5 C s
250 -12.090131 9 C s 221 9.842412 8 C s
163 9.212924 6 C s 192 -8.954374 7 C s
281 8.082639 10 C py 135 -8.031265 5 C px
196 6.700234 7 C s 251 5.319135 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297298D+00
MO Center= -1.0D+00, 3.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.754595 2 C s 105 -5.754168 4 O s
134 -5.444983 5 C s 51 -4.865175 2 C s
78 4.570454 3 C py 80 3.645687 3 C s
254 -3.175610 9 C s 192 -3.001245 7 C s
76 -2.958406 3 C s 6 -2.799013 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315142D+00
MO Center= 2.1D-01, 2.8D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.683504 2 C s 225 -10.269345 8 C s
47 9.778287 2 C s 279 -6.988843 10 C s
76 -6.386533 3 C s 81 5.919639 3 C px
136 -5.376828 5 C py 80 4.908551 3 C s
78 4.795653 3 C py 254 -4.351999 9 C s
Vector 174 Occ=0.000000D+00 E= 1.315675D+00
MO Center= 5.8D-01, 6.4D-01, 5.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.319398 9 C s 76 10.582964 3 C s
167 -9.111114 6 C s 51 8.766260 2 C s
279 8.662307 10 C s 284 7.700191 10 C px
196 7.558141 7 C s 134 -6.851722 5 C s
138 -6.581405 5 C s 227 6.111789 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335185D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.966607 10 C s 51 3.919515 2 C s
192 -3.826819 7 C s 80 -3.639662 3 C s
283 -3.036055 10 C s 196 -2.876892 7 C s
47 2.843369 2 C s 140 2.816391 5 C py
284 -2.827183 10 C px 168 2.770155 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347347D+00
MO Center= 8.9D-01, 1.2D+00, -4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.333070 7 C s 279 -10.532621 10 C s
76 8.777524 3 C s 164 -7.831274 6 C px
135 7.730441 5 C px 134 -6.959660 5 C s
225 -6.943131 8 C s 196 -6.666183 7 C s
80 6.482580 3 C s 163 -5.445955 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358989D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.423652 5 C s 250 -8.295482 9 C s
227 6.745918 8 C py 167 -6.368922 6 C s
80 -6.147395 3 C s 197 -5.975842 7 C px
254 5.726988 9 C s 168 -5.697043 6 C px
223 -5.018007 8 C py 138 -4.719364 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365795D+00
MO Center= 5.7D-01, 3.8D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.383248 7 C s 279 -7.360506 10 C s
227 7.310665 8 C py 167 -7.122522 6 C s
251 -6.182049 9 C px 255 6.211299 9 C px
168 -5.657443 6 C px 223 -5.642950 8 C py
47 -5.251196 2 C s 105 4.798871 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384401D+00
MO Center= 2.5D-01, 5.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.897845 3 C s 51 -13.121523 2 C s
225 11.854750 8 C s 134 -11.274479 5 C s
135 9.825838 5 C px 168 -9.093309 6 C px
163 -8.812742 6 C s 77 8.101510 3 C px
221 6.332071 8 C s 192 -5.626798 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396411D+00
MO Center= -4.2D-01, 6.3D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.544676 2 C s 82 4.856028 3 C py
250 -4.775463 9 C s 280 4.716588 10 C px
163 4.655617 6 C s 78 4.149281 3 C py
135 -3.980128 5 C px 136 -3.940648 5 C py
221 3.446219 8 C s 134 3.393991 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401850D+00
MO Center= -2.4D-01, 6.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.347403 3 C s 254 6.056954 9 C s
196 -5.782522 7 C s 81 -5.581083 3 C px
136 -5.453443 5 C py 47 5.421210 2 C s
51 -5.433701 2 C s 167 5.235347 6 C s
163 4.542280 6 C s 78 4.008564 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419902D+00
MO Center= 3.8D-01, 8.6D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.984710 2 C s 192 -5.529541 7 C s
134 -5.249997 5 C s 77 3.131794 3 C px
135 2.929764 5 C px 225 2.823781 8 C s
138 2.641513 5 C s 283 -2.511440 10 C s
227 -2.468228 8 C py 254 -2.470230 9 C s
Vector 183 Occ=0.000000D+00 E= 1.439413D+00
MO Center= 1.1D+00, 7.8D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.623493 9 C s 280 -7.423633 10 C px
251 -6.294895 9 C px 196 5.254580 7 C s
279 -4.956316 10 C s 225 -4.651094 8 C s
136 4.099331 5 C py 138 -3.553514 5 C s
168 -3.410622 6 C px 283 3.280371 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456313D+00
MO Center= 6.7D-01, 4.0D-01, -3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.291144 5 C s 279 -10.387533 10 C s
163 -9.253997 6 C s 105 -8.979249 4 O s
76 8.413231 3 C s 168 -5.005058 6 C px
283 4.864833 10 C s 280 -4.709523 10 C px
80 -4.631713 3 C s 221 4.599882 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464670D+00
MO Center= -4.8D-02, -1.6D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.223024 3 C s 254 -7.897335 9 C s
250 7.451426 9 C s 284 7.288199 10 C px
192 6.257084 7 C s 280 -6.024503 10 C px
225 -5.611238 8 C s 255 5.455510 9 C px
139 5.057119 5 C px 283 4.955787 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470069D+00
MO Center= 1.0D+00, 1.6D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.547123 10 C s 134 -10.560769 5 C s
254 -8.300312 9 C s 225 6.986089 8 C s
80 6.673097 3 C s 139 6.224581 5 C px
163 -6.106830 6 C s 283 -5.410243 10 C s
192 4.910975 7 C s 138 4.693579 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485602D+00
MO Center= 9.8D-01, 5.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.883870 10 C s 225 7.298163 8 C s
250 -6.608244 9 C s 134 -6.294768 5 C s
136 5.210414 5 C py 283 -5.066788 10 C s
76 -4.736299 3 C s 256 -4.636508 9 C py
51 4.534918 2 C s 196 -4.295080 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498456D+00
MO Center= 1.1D+00, 1.2D-01, -8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.693534 7 C s 225 -7.491649 8 C s
76 6.871891 3 C s 250 -6.324343 9 C s
284 6.142552 10 C px 51 5.479484 2 C s
105 4.904695 4 O s 77 4.729681 3 C px
279 4.165164 10 C s 254 -4.107754 9 C s
Vector 189 Occ=0.000000D+00 E= 1.504903D+00
MO Center= 9.5D-01, -3.5D-01, -4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.228144 10 C s 250 -8.655581 9 C s
80 -7.356684 3 C s 134 -7.246915 5 C s
192 7.069082 7 C s 76 6.113451 3 C s
275 -4.717297 10 C s 254 4.488050 9 C s
138 -4.147009 5 C s 47 4.007649 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509379D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.610915 9 C s 192 -7.768925 7 C s
221 -6.215813 8 C s 223 5.314088 8 C py
252 4.194649 9 C py 279 4.201468 10 C s
134 3.385231 5 C s 196 3.173234 7 C s
227 -2.967357 8 C py 283 -2.639250 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516250D+00
MO Center= 1.2D+00, 1.6D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.211725 5 C s 250 -10.990116 9 C s
80 -9.596905 3 C s 139 -8.257686 5 C px
254 8.129123 9 C s 280 7.878907 10 C px
279 6.332387 10 C s 251 6.113216 9 C px
76 -4.677838 3 C s 285 4.642907 10 C py
Vector 192 Occ=0.000000D+00 E= 1.525522D+00
MO Center= 1.3D+00, 5.2D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.434393 9 C s 221 -11.739032 8 C s
163 10.269032 6 C s 252 8.152259 9 C py
136 -7.765037 5 C py 223 7.447871 8 C py
76 7.059680 3 C s 227 -7.087056 8 C py
283 -6.848277 10 C s 255 -6.706645 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545076D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.597468 8 C s 250 6.984216 9 C s
139 6.634683 5 C px 134 -6.313900 5 C s
167 -5.847540 6 C s 51 5.048310 2 C s
221 -4.904066 8 C s 227 3.896841 8 C py
223 -3.707168 8 C py 80 3.670414 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547251D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.355360 5 C s 192 -7.872651 7 C s
80 6.207481 3 C s 163 -6.018345 6 C s
255 5.910450 9 C px 225 -4.721616 8 C s
221 4.682673 8 C s 51 -4.303791 2 C s
283 4.129592 10 C s 222 -3.770264 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561994D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.378806 5 C py 163 -6.887638 6 C s
165 6.342505 6 C py 164 6.238885 6 C px
135 6.184967 5 C px 196 6.136501 7 C s
134 6.004113 5 C s 51 5.817218 2 C s
167 -5.843492 6 C s 105 5.653111 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574875D+00
MO Center= 1.3D+00, 3.5D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.837787 10 C s 221 6.695606 8 C s
136 6.554836 5 C py 192 -6.135788 7 C s
250 -5.716366 9 C s 252 -4.423865 9 C py
164 3.808100 6 C px 223 -3.654921 8 C py
281 3.430794 10 C py 255 3.246638 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581161D+00
MO Center= 1.3D+00, 5.5D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.553880 8 C s 80 -9.171305 3 C s
254 7.574117 9 C s 138 -6.874685 5 C s
169 -6.387467 6 C py 196 6.184140 7 C s
192 -5.247331 7 C s 197 -4.942092 7 C px
139 -4.892683 5 C px 285 4.586420 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599529D+00
MO Center= -4.8D-02, -2.1D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.274290 2 C s 283 -7.124101 10 C s
225 6.433548 8 C s 254 -6.414675 9 C s
196 6.015859 7 C s 250 -5.365424 9 C s
136 -5.329055 5 C py 280 5.103601 10 C px
227 -4.863928 8 C py 221 -4.777157 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626804D+00
MO Center= 1.3D-01, 4.4D-01, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.020844 5 C py 279 9.260290 10 C s
163 -8.175813 6 C s 192 7.385944 7 C s
281 6.865889 10 C py 168 -6.649935 6 C px
196 6.522260 7 C s 76 6.294118 3 C s
165 5.287650 6 C py 78 -4.602590 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635627D+00
MO Center= 1.1D+00, 4.5D-01, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.754082 7 C s 134 13.175286 5 C s
279 -11.437354 10 C s 163 -10.509788 6 C s
221 -10.061186 8 C s 250 9.916458 9 C s
47 -6.745963 2 C s 281 -4.894101 10 C py
222 4.520143 8 C px 252 4.442413 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656069D+00
MO Center= 9.2D-02, 5.9D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.080516 8 C s 47 8.880378 2 C s
163 -6.789564 6 C s 168 -6.506946 6 C px
51 -5.774332 2 C s 134 5.217374 5 C s
165 4.894294 6 C py 136 4.792206 5 C py
135 4.046871 5 C px 43 -4.002192 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675601D+00
MO Center= -1.9D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.794695 2 C s 80 -16.584566 3 C s
134 16.398046 5 C s 279 -15.215633 10 C s
254 11.777118 9 C s 76 -11.021980 3 C s
47 9.558457 2 C s 138 -8.434068 5 C s
163 -8.367212 6 C s 284 -7.077951 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688281D+00
MO Center= 1.4D+00, 4.0D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.432647 8 C s 196 -15.720275 7 C s
221 -11.793866 8 C s 138 8.257746 5 C s
192 7.964763 7 C s 283 -7.628068 10 C s
226 -7.175321 8 C px 134 -6.548766 5 C s
250 6.194449 9 C s 284 -5.721499 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695609D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.898251 8 C s 221 -17.428397 8 C s
192 16.203636 7 C s 250 14.683531 9 C s
196 -14.605880 7 C s 279 -12.597590 10 C s
138 11.045392 5 C s 283 -9.900006 10 C s
51 -9.235313 2 C s 163 -9.229439 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704144D+00
MO Center= 1.1D+00, 8.3D-01, 8.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.621553 9 C s 163 18.813448 6 C s
51 18.233097 2 C s 139 14.277599 5 C px
192 -12.413648 7 C s 196 11.543917 7 C s
225 10.873041 8 C s 140 -10.171184 5 C py
283 -9.765759 10 C s 167 -9.530174 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708698D+00
MO Center= 8.3D-01, -5.9D-01, 6.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.517630 7 C s 279 -16.866086 10 C s
51 -14.145524 2 C s 250 12.989091 9 C s
134 9.674283 5 C s 163 -8.336587 6 C s
254 -8.219469 9 C s 140 -7.718908 5 C py
168 -7.068299 6 C px 221 -6.030807 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746619D+00
MO Center= 8.3D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.869534 7 C s 76 7.825331 3 C s
134 -7.860435 5 C s 138 -6.837589 5 C s
47 -6.636177 2 C s 163 6.351276 6 C s
72 -4.313191 3 C s 225 -4.177208 8 C s
80 -4.050677 3 C s 105 4.054021 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779877D+00
MO Center= 6.5D-01, 5.1D-01, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.744057 2 C s 80 4.694654 3 C s
135 4.040135 5 C px 138 3.780567 5 C s
225 3.736464 8 C s 76 3.323659 3 C s
254 -2.817091 9 C s 285 -2.638182 10 C py
51 -2.580278 2 C s 78 2.524633 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815493D+00
MO Center= -7.2D-01, 3.3D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.927530 2 C s 51 -9.848436 2 C s
168 -7.290824 6 C px 135 5.834819 5 C px
77 5.756200 3 C px 80 5.090687 3 C s
134 -4.858548 5 C s 140 -4.688667 5 C py
225 4.601382 8 C s 255 4.528446 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852115D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.972462 6 C px 227 -8.384470 8 C py
167 7.752174 6 C s 197 7.291973 7 C px
134 -6.297284 5 C s 255 -5.785081 9 C px
51 5.283879 2 C s 165 -5.233107 6 C py
140 5.084056 5 C py 136 -5.053661 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870785D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.668398 5 C s 250 7.449351 9 C s
279 -7.222595 10 C s 163 -6.381363 6 C s
281 -5.038488 10 C py 76 -4.520236 3 C s
6 3.734583 1 Cl s 330 3.423187 14 H s
221 -3.050973 8 C s 168 2.771413 6 C px
Vector 212 Occ=0.000000D+00 E= 1.895041D+00
MO Center= 1.9D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.407607 1 Cl s 227 5.911761 8 C py
197 -4.586445 7 C px 283 4.588779 10 C s
255 4.472339 9 C px 47 -3.898954 2 C s
284 3.716222 10 C px 168 -3.683194 6 C px
167 -3.316888 6 C s 169 -3.248711 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919818D+00
MO Center= -7.4D-01, -1.3D-01, -7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.120712 1 Cl s 225 -4.385309 8 C s
47 -3.674696 2 C s 22 -3.414058 1 Cl s
37 -3.257657 1 Cl dzz 139 -3.163300 5 C px
32 -3.117172 1 Cl dxx 35 -3.109572 1 Cl dyy
135 -2.838497 5 C px 76 -2.460791 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947511D+00
MO Center= 4.6D-01, 6.8D-01, 2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.464126 6 C s 227 -4.162939 8 C py
197 3.989486 7 C px 284 -3.369696 10 C px
255 -3.288632 9 C px 283 -3.243908 10 C s
340 3.214669 15 H s 51 -3.176795 2 C s
169 3.167807 6 C py 138 2.973005 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970376D+00
MO Center= -5.9D-01, 4.1D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.198033 1 Cl s 279 7.186785 10 C s
250 -4.491503 9 C s 136 4.403361 5 C py
281 3.000009 10 C py 135 -2.797444 5 C px
47 -2.672686 2 C s 35 -2.224288 1 Cl dyy
254 2.227267 9 C s 22 -2.203849 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054021D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.979495 2 C s 6 -6.174057 1 Cl s
43 -4.596609 2 C s 90 3.851814 3 C dxx
105 -3.608807 4 O s 72 2.871261 3 C s
64 -2.793569 2 C dyy 148 -2.722649 5 C dxx
22 2.650024 1 Cl s 66 -2.657445 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127125D+00
MO Center= 2.3D+00, -2.1D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.206672 8 C s 223 -4.274617 8 C py
135 4.225615 5 C px 251 -3.947020 9 C px
280 -3.269257 10 C px 136 3.193432 5 C py
279 -3.177768 10 C s 294 3.180418 10 C dxy
252 -3.046660 9 C py 165 2.922825 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151286D+00
MO Center= 2.0D+00, 1.6D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.831939 9 C s 279 -4.847316 10 C s
265 4.301316 9 C dxy 294 3.685412 10 C dxy
51 3.576782 2 C s 236 3.587930 8 C dxy
223 3.058279 8 C py 254 2.413200 9 C s
136 -2.367973 5 C py 196 -2.264765 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188713D+00
MO Center= 6.0D-01, 1.2D+00, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.940242 7 C s 134 -3.177733 5 C s
207 -3.033586 7 C dxy 135 2.865343 5 C px
51 2.791020 2 C s 225 -2.587551 8 C s
151 -2.523779 5 C dyy 164 -2.496672 6 C px
238 -2.113274 8 C dyy 178 -2.049808 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.200932D+00
MO Center= 8.4D-01, 9.2D-01, -4.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.276238 8 C dyy 265 -4.637005 9 C dxy
207 4.010400 7 C dxy 279 4.019597 10 C s
178 3.924925 6 C dxy 294 -3.732125 10 C dxy
136 3.437204 5 C py 206 -3.279443 7 C dxx
130 -3.192812 5 C s 246 -3.088086 9 C s
Vector 221 Occ=0.000000D+00 E= 2.239860D+00
MO Center= 3.1D-01, 7.1D-01, 7.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.687711 3 C s 275 -5.389581 10 C s
134 -5.049657 5 C s 151 4.725421 5 C dyy
177 -4.515759 6 C dxx 149 -4.149655 5 C dxy
130 4.120380 5 C s 296 -3.596999 10 C dyy
196 -3.536577 7 C s 188 3.413748 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295207D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.685868 16 H s 149 4.287537 5 C dxy
91 4.010241 3 C dxy 246 4.025723 9 C s
293 -3.919042 10 C dxx 296 -3.930871 10 C dyy
76 3.575308 3 C s 148 3.558433 5 C dxx
275 -3.540884 10 C s 267 3.420335 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396554D+00
MO Center= 3.2D-01, 3.5D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.336906 10 C dxy 350 -6.340233 16 H s
178 -5.029202 6 C dxy 148 -4.948139 5 C dxx
254 -4.722048 9 C s 296 4.646124 10 C dyy
284 4.502991 10 C px 320 -4.159507 13 H s
225 -4.041151 8 C s 151 3.993040 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423569D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.645917 9 C s 51 -2.162245 2 C s
196 2.139281 7 C s 320 1.832323 13 H s
330 -1.823817 14 H s 235 1.809150 8 C dxx
77 -1.657872 3 C px 148 1.660105 5 C dxx
17 1.646516 1 Cl py 178 1.584892 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455753D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.402541 7 C s 225 -2.296144 8 C s
140 -2.190291 5 C py 47 2.160831 2 C s
284 2.106483 10 C px 255 2.082473 9 C px
178 -1.872529 6 C dxy 283 1.804364 10 C s
51 -1.758076 2 C s 320 -1.718223 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471453D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.668785 15 H s 265 10.040566 9 C dxy
350 -8.537168 16 H s 294 8.201607 10 C dxy
267 -7.930674 9 C dyy 250 6.780840 9 C s
296 6.721050 10 C dyy 330 -6.518402 14 H s
235 6.296759 8 C dxx 246 -6.194653 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517110D+00
MO Center= -2.2D+00, -1.5D+00, -4.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.502697 3 C s 51 5.384654 2 C s
134 3.934344 5 C s 225 -2.944364 8 C s
81 2.454685 3 C px 47 2.201974 2 C s
168 2.095524 6 C px 82 2.064635 3 C py
196 -1.719882 7 C s 139 1.618257 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552450D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.722705 3 C s 284 6.483290 10 C px
283 4.448345 10 C s 225 -4.413270 8 C s
254 -4.389430 9 C s 168 -4.264401 6 C px
279 4.066614 10 C s 255 4.035979 9 C px
196 3.771159 7 C s 47 -3.682270 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564616D+00
MO Center= -2.1D+00, -1.6D+00, -5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.910505 2 C s 50 -1.720470 2 C pz
151 1.479125 5 C dyy 265 1.407951 9 C dxy
294 1.294843 10 C dxy 16 -1.247196 1 Cl px
105 1.223572 4 O s 78 1.208960 3 C py
17 -1.163026 1 Cl py 93 -1.163079 3 C dyy
Vector 230 Occ=0.000000D+00 E= 2.636264D+00
MO Center= -1.6D+00, -5.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.386127 2 C s 149 -3.693175 5 C dxy
250 -3.195787 9 C s 196 -3.174552 7 C s
91 -3.085457 3 C dxy 81 2.979530 3 C px
82 2.964107 3 C py 134 2.503685 5 C s
296 -2.480818 10 C dyy 168 2.361269 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647555D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.708158 3 C s 51 -3.924239 2 C s
284 3.941678 10 C px 105 3.841322 4 O s
254 -3.815820 9 C s 255 3.511360 9 C px
285 -3.103688 10 C py 227 2.663001 8 C py
283 2.656031 10 C s 78 -2.584688 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675402D+00
MO Center= -1.5D+00, -3.5D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.138657 10 C s 196 4.237716 7 C s
149 -4.008254 5 C dxy 51 3.592787 2 C s
91 -3.585712 3 C dxy 138 -3.466031 5 C s
296 -3.361365 10 C dyy 250 -3.305344 9 C s
350 3.290313 16 H s 275 -3.249927 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732470D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604953 4 O s 78 -5.646961 3 C py
107 -4.475762 4 O py 47 -4.395345 2 C s
134 -4.388380 5 C s 51 -3.979583 2 C s
91 3.667854 3 C dxy 109 3.615643 4 O s
77 3.357555 3 C px 72 -3.144671 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801766D+00
MO Center= -1.1D+00, -8.4D-01, 8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.995555 1 Cl s 105 -3.235559 4 O s
225 2.750705 8 C s 51 -2.705507 2 C s
134 2.564925 5 C s 196 -2.043118 7 C s
279 -1.604673 10 C s 78 1.573135 3 C py
22 1.487992 1 Cl s 138 1.427218 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819336D+00
MO Center= 8.7D-01, -7.1D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.148707 1 Cl s 51 -3.147634 2 C s
80 2.590471 3 C s 138 2.188527 5 C s
250 2.064360 9 C s 139 2.005288 5 C px
47 -1.925373 2 C s 254 -1.861549 9 C s
196 -1.762451 7 C s 279 -1.651994 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916302D+00
MO Center= -1.9D-01, -4.0D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.988057 3 C s 47 3.051579 2 C s
300 -2.843095 11 H s 196 -2.676970 7 C s
285 -2.552705 10 C py 76 -2.277740 3 C s
256 2.179899 9 C py 284 2.037040 10 C px
51 -1.860743 2 C s 138 1.856149 5 C s
Vector 237 Occ=0.000000D+00 E= 2.964929D+00
MO Center= 2.2D+00, 2.4D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.149800 8 C pz 279 0.968926 10 C s
216 -0.878962 8 C pz 196 -0.859092 7 C s
352 -0.855029 16 H s 302 0.840177 11 H s
76 -0.824370 3 C s 278 -0.762820 10 C pz
135 -0.748476 5 C px 168 0.700340 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972424D+00
MO Center= 1.9D+00, 5.5D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.383583 2 C s 139 2.654194 5 C px
254 -2.494961 9 C s 82 2.080558 3 C py
81 1.732808 3 C px 279 -1.676453 10 C s
283 -1.652210 10 C s 135 1.385951 5 C px
83 -1.359972 3 C pz 227 -1.311865 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986690D+00
MO Center= -2.1D-01, -3.8D-01, 5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.240093 9 C s 51 4.080336 2 C s
310 3.944696 12 H s 80 -3.439332 3 C s
340 3.329732 15 H s 134 2.689683 5 C s
77 -2.537751 3 C px 284 -2.229619 10 C px
48 2.116392 2 C px 135 -2.096919 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011704D+00
MO Center= 1.8D+00, 6.6D-02, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.871004 2 C s 254 -3.729950 9 C s
340 -3.132594 15 H s 330 -2.603007 14 H s
310 2.483616 12 H s 196 2.382623 7 C s
139 2.324818 5 C px 250 -2.027056 9 C s
252 -1.983443 9 C py 167 -1.728335 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034778D+00
MO Center= 6.9D-01, 2.4D-01, 9.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.003541 2 C s 310 -2.507903 12 H s
81 1.955371 3 C px 139 1.608553 5 C px
163 1.531620 6 C s 43 1.394017 2 C s
135 -1.390569 5 C px 168 1.364060 6 C px
254 -1.204298 9 C s 83 -1.193137 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060665D+00
MO Center= 9.9D-02, -2.0D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.187477 2 C s 300 -3.893627 11 H s
76 -3.281583 3 C s 78 2.566006 3 C py
163 2.391757 6 C s 135 -2.133614 5 C px
48 1.819862 2 C px 350 1.748855 16 H s
136 -1.486715 5 C py 77 -1.446330 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091830D+00
MO Center= -9.0D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.620276 2 C s 279 2.485343 10 C s
47 -2.295422 2 C s 196 -2.073360 7 C s
134 -1.888778 5 C s 76 1.750370 3 C s
250 -1.750670 9 C s 78 -1.612132 3 C py
310 1.523907 12 H s 254 1.184193 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134417D+00
MO Center= 6.7D-01, 9.6D-01, 1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.822300 13 H s 350 -4.199060 16 H s
163 3.859857 6 C s 281 -3.351490 10 C py
159 -3.217711 6 C s 279 -3.135974 10 C s
196 3.066849 7 C s 250 3.043368 9 C s
165 -2.725021 6 C py 192 -2.522023 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149761D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.628375 14 H s 134 3.606237 5 C s
225 3.370766 8 C s 283 -3.185117 10 C s
51 3.167358 2 C s 76 -3.001220 3 C s
222 -3.006527 8 C px 163 -2.618549 6 C s
47 2.564388 2 C s 221 2.356011 8 C s
Vector 246 Occ=0.000000D+00 E= 3.195975D+00
MO Center= 1.2D+00, 1.2D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.061954 2 C s 167 -3.875591 6 C s
135 3.725889 5 C px 47 3.554680 2 C s
221 3.479271 8 C s 254 -3.436229 9 C s
139 3.411708 5 C px 196 3.180071 7 C s
279 -3.192214 10 C s 168 -3.067864 6 C px
Vector 247 Occ=0.000000D+00 E= 3.228299D+00
MO Center= 4.6D-01, 3.1D-01, 8.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.572125 3 C s 225 2.479768 8 C s
284 -2.424502 10 C px 167 1.877486 6 C s
81 -1.840935 3 C px 283 -1.788577 10 C s
149 1.649552 5 C dxy 227 -1.594528 8 C py
255 -1.526176 9 C px 80 -1.507749 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248111D+00
MO Center= 1.2D+00, 2.4D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.996796 2 C s 47 1.819388 2 C s
300 -1.630169 11 H s 284 -1.478650 10 C px
221 1.432579 8 C s 196 -1.401118 7 C s
168 1.240339 6 C px 80 -1.172580 3 C s
197 1.068828 7 C px 255 -1.004821 9 C px
Vector 249 Occ=0.000000D+00 E= 3.271047D+00
MO Center= 6.8D-01, 6.3D-01, 6.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.508658 6 C s 168 3.187261 6 C px
196 -3.076515 7 C s 254 2.901320 9 C s
105 -2.636866 4 O s 284 -2.592191 10 C px
140 2.322631 5 C py 350 -2.116839 16 H s
296 1.914362 10 C dyy 255 -1.873087 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279912D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.314363 6 C px 196 -2.191140 7 C s
51 1.772031 2 C s 254 1.596131 9 C s
140 1.336019 5 C py 167 1.293739 6 C s
284 -1.197478 10 C px 197 1.165766 7 C px
300 -1.062191 11 H s 255 -1.046705 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303407D+00
MO Center= 4.6D-02, 7.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.369525 4 O s 80 2.706671 3 C s
167 -2.686579 6 C s 254 -2.419373 9 C s
279 2.429481 10 C s 140 -2.312587 5 C py
168 -2.294624 6 C px 221 2.203636 8 C s
109 -2.045957 4 O s 250 -2.010219 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336343D+00
MO Center= -4.1D-01, -1.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.783224 2 C s 310 2.647877 12 H s
51 2.621748 2 C s 48 2.281650 2 C px
225 2.254168 8 C s 139 2.086882 5 C px
167 -1.972287 6 C s 300 -1.702041 11 H s
82 1.596209 3 C py 254 -1.544322 9 C s
Vector 253 Occ=0.000000D+00 E= 3.340169D+00
MO Center= 2.1D-01, 3.7D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.059700 4 O s 80 5.722753 3 C s
134 -3.275022 5 C s 284 3.006181 10 C px
254 -2.796522 9 C s 250 2.692465 9 C s
225 -2.618732 8 C s 47 -2.470748 2 C s
78 -2.222381 3 C py 255 2.207193 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364809D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.327677 4 O s 51 4.489163 2 C s
134 3.861556 5 C s 279 -3.689581 10 C s
80 3.397593 3 C s 221 -2.993836 8 C s
163 -2.453724 6 C s 252 2.417982 9 C py
250 2.382261 9 C s 281 -2.298695 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383811D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.803212 5 C s 221 -6.565637 8 C s
279 -6.309614 10 C s 250 6.050255 9 C s
225 4.807627 8 C s 163 -4.671409 6 C s
281 -4.155449 10 C py 252 3.633408 9 C py
283 -3.280471 10 C s 135 3.133589 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419400D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.422694 9 C s 105 -3.265814 4 O s
320 2.307314 13 H s 47 2.213985 2 C s
164 2.207478 6 C px 78 2.141799 3 C py
280 -2.013624 10 C px 300 -1.900995 11 H s
279 -1.888852 10 C s 169 -1.762083 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437654D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.553604 5 C s 300 -3.149031 11 H s
47 -2.965831 2 C s 43 2.490428 2 C s
225 2.215444 8 C s 51 -2.065517 2 C s
62 -1.919268 2 C dxy 105 -1.888927 4 O s
310 -1.725848 12 H s 281 -1.714808 10 C py
Vector 258 Occ=0.000000D+00 E= 3.462756D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.130682 9 C s 76 -2.308960 3 C s
80 -1.820686 3 C s 134 1.822845 5 C s
283 -1.533543 10 C s 285 1.443672 10 C py
139 -1.369246 5 C px 256 -1.286202 9 C py
246 -1.276946 9 C s 284 -1.218283 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467614D+00
MO Center= 1.8D+00, 1.5D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.485865 9 C s 196 2.173083 7 C s
139 -1.898073 5 C px 80 -1.837345 3 C s
135 -1.774702 5 C px 246 -1.743623 9 C s
138 -1.705673 5 C s 136 1.528841 5 C py
330 -1.398433 14 H s 76 -1.383719 3 C s
Vector 260 Occ=0.000000D+00 E= 3.484002D+00
MO Center= 1.1D+00, 2.0D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.910613 5 C px 255 1.833339 9 C px
167 -1.618954 6 C s 139 1.558444 5 C px
226 -1.526497 8 C px 196 -1.456938 7 C s
264 1.365592 9 C dxx 80 1.346504 3 C s
281 -1.351986 10 C py 227 1.301765 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489816D+00
MO Center= 1.1D+00, 4.6D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.678731 8 C s 51 2.365492 2 C s
134 -2.338655 5 C s 105 -1.739850 4 O s
225 -1.636515 8 C s 340 -1.486628 15 H s
47 1.365189 2 C s 78 1.221665 3 C py
279 1.154287 10 C s 22 -1.061420 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499605D+00
MO Center= -6.7D-01, -5.0D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.086941 5 C s 51 -3.365464 2 C s
250 3.379246 9 C s 76 2.563920 3 C s
105 -2.472414 4 O s 135 2.435832 5 C px
225 2.432864 8 C s 163 -2.390104 6 C s
279 -2.252719 10 C s 281 -2.148904 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510006D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.119883 9 C s 51 2.292175 2 C s
47 2.130009 2 C s 76 -2.001800 3 C s
251 -1.639930 9 C px 330 -1.557206 14 H s
80 -1.543888 3 C s 164 1.448589 6 C px
246 -1.450090 9 C s 222 1.372330 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541602D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.218250 9 C s 163 -2.450122 6 C s
76 2.423030 3 C s 80 -2.376272 3 C s
225 2.093563 8 C s 284 -1.973306 10 C px
105 -1.909128 4 O s 279 -1.817572 10 C s
280 -1.552695 10 C px 136 1.269293 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558676D+00
MO Center= 1.2D+00, 4.2D-01, -8.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.629256 6 C s 250 -3.922507 9 C s
279 3.500868 10 C s 138 -2.851827 5 C s
281 2.532731 10 C py 225 -2.388142 8 C s
135 -2.227722 5 C px 192 -2.049408 7 C s
196 1.946634 7 C s 254 1.861131 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561249D+00
MO Center= 6.0D-01, 2.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.289128 5 C s 80 2.157924 3 C s
279 -2.163578 10 C s 78 2.142524 3 C py
76 -2.111007 3 C s 281 -1.977688 10 C py
136 -1.864716 5 C py 254 -1.602837 9 C s
285 -1.533139 10 C py 47 1.445087 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586780D+00
MO Center= 1.2D-01, 3.5D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.017915 5 C s 51 2.589118 2 C s
78 2.117477 3 C py 136 -1.726442 5 C py
275 -1.695997 10 C s 192 -1.584818 7 C s
350 1.337669 16 H s 76 -1.324591 3 C s
296 -1.324549 10 C dyy 62 1.279211 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599151D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.877902 8 C s 134 3.698348 5 C s
221 -3.559354 8 C s 279 3.570866 10 C s
192 -2.671265 7 C s 256 2.662667 9 C py
252 2.277866 9 C py 149 -2.092226 5 C dxy
285 -2.021852 10 C py 164 1.908907 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619974D+00
MO Center= 9.0D-01, 2.2D-01, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.448621 10 C s 134 -5.773898 5 C s
250 -4.933750 9 C s 275 -3.275210 10 C s
281 3.235032 10 C py 221 2.986150 8 C s
136 2.620774 5 C py 252 -2.468324 9 C py
340 -2.253718 15 H s 246 2.134701 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647646D+00
MO Center= 1.2D+00, 4.6D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.078205 3 C s 221 5.999980 8 C s
192 -4.843692 7 C s 168 -4.060551 6 C px
254 -3.974157 9 C s 340 -3.534165 15 H s
135 3.448549 5 C px 252 -3.406199 9 C py
136 3.379602 5 C py 139 3.078597 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659223D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.519206 2 C s 250 -1.437075 9 C s
79 -1.330224 3 C pz 94 1.307321 3 C dyz
167 -1.304528 6 C s 49 1.235390 2 C py
310 -1.186981 12 H s 81 1.152620 3 C px
284 1.156674 10 C px 64 1.137509 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663937D+00
MO Center= 4.6D-01, 2.0D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.541432 10 C s 134 -4.170690 5 C s
250 -3.832387 9 C s 105 3.394637 4 O s
221 3.411173 8 C s 136 3.029133 5 C py
192 -2.895619 7 C s 254 -2.887756 9 C s
78 -2.607807 3 C py 139 2.393630 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671398D+00
MO Center= -2.8D-01, -2.6D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.740803 9 C s 47 -5.867594 2 C s
279 -5.367503 10 C s 221 -4.254605 8 C s
51 4.162243 2 C s 192 4.148505 7 C s
80 -3.608902 3 C s 134 3.600854 5 C s
254 3.101318 9 C s 196 -2.894303 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678107D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.401307 9 C s 134 -5.289737 5 C s
80 5.026099 3 C s 139 4.186661 5 C px
138 3.319831 5 C s 225 3.232388 8 C s
163 2.766025 6 C s 192 -2.589628 7 C s
283 -2.573886 10 C s 265 2.078964 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.694824D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.210838 3 C s 250 5.125415 9 C s
279 -4.185486 10 C s 135 4.072677 5 C px
221 -3.401610 8 C s 163 -3.015486 6 C s
51 -2.743281 2 C s 280 -2.754378 10 C px
251 -2.100709 9 C px 77 1.809796 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731073D+00
MO Center= 1.5D+00, 7.8D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.205259 10 C s 47 -3.706295 2 C s
136 3.034286 5 C py 80 -2.977168 3 C s
78 -2.610815 3 C py 134 -2.489891 5 C s
138 -2.441076 5 C s 192 -2.319422 7 C s
281 1.839353 10 C py 135 -1.826771 5 C px
Vector 277 Occ=0.000000D+00 E= 3.735124D+00
MO Center= 1.0D+00, 5.1D-02, 6.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.427614 10 C s 136 5.036793 5 C py
134 -3.676864 5 C s 78 -3.293659 3 C py
105 2.867989 4 O s 47 -2.559176 2 C s
149 -2.307689 5 C dxy 163 -2.287241 6 C s
294 -1.685367 10 C dxy 91 -1.600294 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750962D+00
MO Center= 1.1D+00, 2.1D-01, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -1.644014 9 C s 279 -1.603622 10 C s
136 -1.594075 5 C py 80 1.518725 3 C s
310 1.482142 12 H s 134 -1.440471 5 C s
139 1.384638 5 C px 44 1.201285 2 C px
300 -1.092511 11 H s 91 1.044285 3 C dxy
Vector 279 Occ=0.000000D+00 E= 3.769622D+00
MO Center= 3.9D-01, 1.3D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.062848 10 C s 250 -4.596845 9 C s
51 4.122032 2 C s 192 -4.114798 7 C s
136 3.486538 5 C py 138 -3.447595 5 C s
135 -3.168812 5 C px 196 2.995638 7 C s
80 -2.841797 3 C s 281 2.741830 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774081D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.983726 6 C s 192 -3.240929 7 C s
136 -2.181142 5 C py 221 1.976994 8 C s
134 -1.724074 5 C s 250 -1.349896 9 C s
94 -1.292192 3 C dyz 51 1.254693 2 C s
76 1.217004 3 C s 152 1.101438 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806220D+00
MO Center= 1.2D+00, 8.8D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.477637 7 C s 254 -3.644964 9 C s
196 3.002281 7 C s 221 -2.413289 8 C s
77 -2.348324 3 C px 163 -2.222314 6 C s
267 2.069021 9 C dyy 340 -2.074298 15 H s
227 -1.925295 8 C py 135 -1.914563 5 C px
Vector 282 Occ=0.000000D+00 E= 3.818419D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.363130 7 C s 221 -4.135604 8 C s
279 -3.406758 10 C s 227 -2.948808 8 C py
250 2.953864 9 C s 255 -2.548443 9 C px
136 -2.516538 5 C py 196 2.478222 7 C s
76 -2.427691 3 C s 222 2.355415 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825828D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.444144 6 C s 192 -7.199053 7 C s
250 -5.825069 9 C s 134 -5.631475 5 C s
221 4.786414 8 C s 136 -4.193917 5 C py
279 3.568724 10 C s 165 -3.401280 6 C py
135 -3.380755 5 C px 254 2.756137 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848290D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.935648 5 C s 192 6.646828 7 C s
221 -5.404742 8 C s 163 -5.137758 6 C s
227 3.686477 8 C py 279 -3.598990 10 C s
194 -3.072914 7 C py 223 -2.996913 8 C py
281 -2.991056 10 C py 168 -2.699109 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868785D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.290118 7 C s 163 -9.362939 6 C s
279 -9.353141 10 C s 221 -8.415847 8 C s
134 8.022188 5 C s 250 7.194457 9 C s
135 6.062165 5 C px 281 -4.320815 10 C py
194 -3.616968 7 C py 222 3.286048 8 C px
Vector 286 Occ=0.000000D+00 E= 3.875104D+00
MO Center= 2.9D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.632981 7 C s 279 -8.281756 10 C s
51 7.317806 2 C s 250 6.727979 9 C s
225 -5.538511 8 C s 221 -5.445457 8 C s
163 -5.076504 6 C s 134 4.369741 5 C s
135 3.949442 5 C px 164 -3.367749 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915725D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.472574 3 C s 221 -4.482775 8 C s
135 4.150544 5 C px 254 -3.899756 9 C s
192 3.713462 7 C s 250 3.499368 9 C s
163 -3.061480 6 C s 279 -2.958479 10 C s
275 2.929682 10 C s 77 2.842207 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928263D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.611430 8 C s 163 -3.468649 6 C s
135 3.403212 5 C px 196 3.000770 7 C s
51 2.969564 2 C s 192 2.957749 7 C s
254 -2.802449 9 C s 76 2.730042 3 C s
279 -2.736367 10 C s 250 2.582808 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950956D+00
MO Center= 9.7D-01, 5.4D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.141546 7 C s 163 -4.090651 6 C s
192 3.030759 7 C s 254 -3.044107 9 C s
76 2.712309 3 C s 47 -2.396926 2 C s
225 -2.157167 8 C s 236 -2.128135 8 C dxy
340 2.037070 15 H s 105 2.016767 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000882D+00
MO Center= 6.5D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.631785 10 C dyy 350 -4.175184 16 H s
135 -3.759070 5 C px 149 3.206032 5 C dxy
225 -3.123688 8 C s 51 -3.049515 2 C s
340 2.818477 15 H s 265 2.696489 9 C dxy
91 2.675037 3 C dxy 267 -2.458566 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019747D+00
MO Center= 9.4D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.982395 8 C s 196 3.972790 7 C s
265 3.989962 9 C dxy 168 -3.949390 6 C px
279 -3.756237 10 C s 294 3.712661 10 C dxy
135 3.560205 5 C px 350 -3.532995 16 H s
340 3.300824 15 H s 134 2.919667 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056231D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.402675 3 C px 105 2.242608 4 O s
254 -2.213007 9 C s 167 -2.031923 6 C s
80 1.980347 3 C s 139 1.982256 5 C px
135 1.964441 5 C px 255 1.568844 9 C px
284 1.563982 10 C px 81 1.455897 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102725D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.813789 3 C s 192 2.973833 7 C s
294 -2.812442 10 C dxy 265 -2.179865 9 C dxy
51 -1.862506 2 C s 138 1.814249 5 C s
284 1.820104 10 C px 151 -1.802375 5 C dyy
163 -1.794774 6 C s 221 -1.780121 8 C s
Vector 294 Occ=0.000000D+00 E= 4.117027D+00
MO Center= 1.1D+00, 2.0D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.318511 9 C dxy 196 3.146620 7 C s
168 -2.534228 6 C px 254 -2.512940 9 C s
294 2.521433 10 C dxy 167 -2.282889 6 C s
284 2.144368 10 C px 178 -2.053765 6 C dxy
340 1.874139 15 H s 140 -1.847932 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124829D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.462120 8 C py 168 -3.936958 6 C px
283 3.933143 10 C s 136 3.682785 5 C py
294 -3.524684 10 C dxy 149 3.328882 5 C dxy
197 -3.305540 7 C px 255 3.294836 9 C px
284 3.082888 10 C px 51 -3.046862 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149883D+00
MO Center= 6.6D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.447090 9 C s 80 3.365926 3 C s
134 -2.992084 5 C s 76 2.836261 3 C s
51 -2.713950 2 C s 138 1.614860 5 C s
77 1.571980 3 C px 265 1.468391 9 C dxy
140 -1.439592 5 C py 284 1.373450 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158821D+00
MO Center= 2.0D+00, -4.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.783126 3 C s 76 1.728067 3 C s
254 -1.527342 9 C s 250 1.255670 9 C s
192 1.235126 7 C s 134 -1.198035 5 C s
51 -1.180996 2 C s 284 1.050974 10 C px
225 -1.008390 8 C s 163 -0.789967 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170910D+00
MO Center= 1.0D+00, 1.8D+00, 3.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.889135 3 C s 254 -1.825346 9 C s
192 1.336363 7 C s 168 -1.316293 6 C px
76 1.309580 3 C s 221 -1.306157 8 C s
51 -1.267932 2 C s 139 1.249392 5 C px
135 1.069345 5 C px 225 1.066315 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190406D+00
MO Center= -5.2D-01, -1.0D-01, 7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.687615 5 C s 279 -5.775433 10 C s
51 4.554946 2 C s 76 -3.867232 3 C s
163 -2.623513 6 C s 281 -2.329715 10 C py
275 2.262353 10 C s 192 2.168282 7 C s
130 -2.056739 5 C s 221 -1.761633 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222457D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.430656 5 C s 279 -3.393369 10 C s
76 -2.602177 3 C s 192 2.356855 7 C s
275 1.904703 10 C s 130 -1.767375 5 C s
221 -1.719690 8 C s 91 1.609321 3 C dxy
250 1.576907 9 C s 136 -1.451182 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235059D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.893379 2 C s 196 -3.742405 7 C s
221 -3.696951 8 C s 330 -3.609768 14 H s
235 3.500016 8 C dxx 217 3.146803 8 C s
149 -2.492309 5 C dxy 279 2.503913 10 C s
225 2.165436 8 C s 267 -2.025801 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245886D+00
MO Center= 6.7D-01, -9.7D-02, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.140425 8 C s 192 4.813537 7 C s
250 4.334883 9 C s 225 3.737715 8 C s
340 3.621934 15 H s 246 -3.488331 9 C s
267 -3.146775 9 C dyy 51 -2.997169 2 C s
279 -2.821465 10 C s 217 2.512191 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249032D+00
MO Center= 1.1D+00, 4.9D-01, -3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.513823 6 C s 149 3.251331 5 C dxy
254 -2.919561 9 C s 265 -2.599098 9 C dxy
178 2.582821 6 C dxy 80 2.506283 3 C s
320 2.489951 13 H s 136 -2.463124 5 C py
134 -2.432074 5 C s 180 -2.171697 6 C dyy
Vector 304 Occ=0.000000D+00 E= 4.272661D+00
MO Center= 7.0D-01, 8.1D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.462860 13 H s 163 3.073603 6 C s
180 -2.721662 6 C dyy 159 -2.653140 6 C s
148 2.525675 5 C dxx 76 -2.486231 3 C s
51 2.467153 2 C s 178 2.443463 6 C dxy
47 2.409287 2 C s 265 2.198967 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.290948D+00
MO Center= 9.0D-01, 1.8D-01, 5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.478853 10 C s 134 7.989908 5 C s
250 6.052753 9 C s 163 -3.672849 6 C s
51 -3.602599 2 C s 130 -3.351350 5 C s
139 -2.959191 5 C px 296 2.800603 10 C dyy
148 -2.762160 5 C dxx 221 -2.600872 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332600D+00
MO Center= -9.0D-02, -5.1D-01, 6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.346259 10 C s 250 -3.921697 9 C s
47 2.694947 2 C s 221 2.611912 8 C s
51 2.552712 2 C s 254 2.469527 9 C s
275 -2.173849 10 C s 296 -2.129547 10 C dyy
225 -2.102867 8 C s 192 -2.069152 7 C s
Vector 307 Occ=0.000000D+00 E= 4.350395D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.074626 9 C s 279 -5.922187 10 C s
192 3.586569 7 C s 196 -3.394479 7 C s
148 3.220832 5 C dxx 221 -2.889038 8 C s
164 -2.804288 6 C px 320 2.546307 13 H s
168 2.503397 6 C px 251 -2.497160 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368043D+00
MO Center= 9.8D-01, 1.9D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.486550 8 C s 250 6.016539 9 C s
279 -5.034942 10 C s 196 -4.856374 7 C s
350 -4.680635 16 H s 192 4.648116 7 C s
275 4.191390 10 C s 296 3.851580 10 C dyy
159 3.693357 6 C s 246 -3.689453 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423268D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.457361 8 C s 250 -4.795166 9 C s
223 -4.518232 8 C py 252 -4.214513 9 C py
283 3.056981 10 C s 225 -2.978184 8 C s
227 2.979509 8 C py 265 2.972882 9 C dxy
281 2.942909 10 C py 255 2.880082 9 C px
Vector 310 Occ=0.000000D+00 E= 4.486965D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.696558 9 C s 196 3.600554 7 C s
246 -3.366227 9 C s 238 2.826482 8 C dyy
275 2.827026 10 C s 264 -2.705923 9 C dxx
134 -2.635353 5 C s 254 -2.619839 9 C s
280 -2.506699 10 C px 217 2.314314 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520378D+00
MO Center= 1.4D+00, 5.1D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.166596 5 C py 280 -6.035483 10 C px
223 -4.986936 8 C py 227 4.964566 8 C py
163 -4.626888 6 C s 164 4.367580 6 C px
168 -4.304591 6 C px 251 -4.325599 9 C px
165 4.234537 6 C py 197 -3.862304 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547664D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.477751 10 C dxy 350 -6.473979 16 H s
265 5.936293 9 C dxy 340 5.791453 15 H s
196 -5.008263 7 C s 279 4.907219 10 C s
254 4.504895 9 C s 296 4.414518 10 C dyy
192 4.273727 7 C s 250 -3.619768 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627787D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.090369 5 C s 151 -5.567410 5 C dyy
340 5.216081 15 H s 246 -4.509540 9 C s
163 -4.267891 6 C s 267 -4.178354 9 C dyy
130 -4.138280 5 C s 275 4.060469 10 C s
178 3.980673 6 C dxy 293 3.906013 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709218D+00
MO Center= -1.9D+00, -1.5D+00, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.685870 1 Cl s 51 -6.427410 2 C s
5 6.134381 1 Cl s 32 -4.387132 1 Cl dxx
35 -4.350261 1 Cl dyy 37 -4.335795 1 Cl dzz
4 -3.585265 1 Cl s 26 -3.046840 1 Cl dxx
29 -3.053628 1 Cl dyy 31 -3.051196 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716825D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.548013 3 C s 51 4.904677 2 C s
80 -4.655662 3 C s 178 3.990337 6 C dxy
320 3.892863 13 H s 330 -3.896958 14 H s
163 -3.766107 6 C s 254 3.763292 9 C s
148 3.740496 5 C dxx 225 -3.419407 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841982D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.357419 5 C px 250 3.195534 9 C s
80 2.893154 3 C s 320 2.722318 13 H s
138 2.684608 5 C s 178 2.613622 6 C dxy
163 -2.261639 6 C s 254 -2.233940 9 C s
196 -1.909217 7 C s 225 1.798811 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864860D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.934267 2 C s 279 2.868466 10 C s
294 2.475074 10 C dxy 350 -2.368373 16 H s
167 -2.315732 6 C s 192 -2.179738 7 C s
330 2.141479 14 H s 163 2.002390 6 C s
22 -1.928159 1 Cl s 81 1.782231 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989827D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.716753 2 C s 134 -3.187860 5 C s
139 2.602312 5 C px 178 -2.600158 6 C dxy
151 2.445252 5 C dyy 254 -2.169643 9 C s
167 -2.065226 6 C s 225 2.050735 8 C s
279 1.972092 10 C s 221 1.855955 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111672D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.927016 5 C s 80 3.819586 3 C s
139 3.599728 5 C px 225 3.385632 8 C s
196 -3.283900 7 C s 254 -2.406753 9 C s
51 -2.127858 2 C s 131 -1.908355 5 C px
285 -1.581774 10 C py 169 1.433348 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210640D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.333850 3 C pz 139 1.336561 5 C px
51 1.244156 2 C s 91 1.175528 3 C dxy
80 1.156653 3 C s 53 1.097405 2 C py
81 1.059802 3 C px 104 1.043382 4 O pz
57 0.925621 2 C dxz 255 0.917330 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227090D+00
MO Center= 7.0D-01, 1.5D+00, -8.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.654972 8 C s 168 2.523007 6 C px
254 2.250685 9 C s 140 1.896834 5 C py
226 1.804708 8 C px 167 1.730018 6 C s
189 -1.366189 7 C px 80 -1.325042 3 C s
322 1.295081 13 H s 196 -1.190179 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242952D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.892837 5 C dxy 267 1.802570 9 C dyy
350 1.578870 16 H s 161 1.454504 6 C py
217 -1.433966 8 C s 132 1.406501 5 C py
218 1.367093 8 C px 246 1.354077 9 C s
277 1.352843 10 C py 294 -1.317738 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263207D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.037325 2 C s 225 1.795974 8 C s
283 -1.577267 10 C s 149 -1.334634 5 C dxy
80 -1.316392 3 C s 280 1.294729 10 C px
250 -1.238268 9 C s 91 -1.216471 3 C dxy
136 -1.178830 5 C py 52 1.116220 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321709D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.272467 9 C dxy 294 3.231451 10 C dxy
296 2.836855 10 C dyy 340 2.658864 15 H s
350 -2.655086 16 H s 267 -2.528111 9 C dyy
246 -2.401893 9 C s 275 2.352683 10 C s
76 -2.092396 3 C s 196 -2.039469 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375505D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.809742 5 C dxy 276 -2.424162 10 C px
227 2.370102 8 C py 51 -2.315326 2 C s
219 -2.181987 8 C py 247 -2.183094 9 C px
132 2.117401 5 C py 283 2.084269 10 C s
236 1.965113 8 C dxy 255 1.840440 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552449D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.637909 5 C dxy 47 -3.219808 2 C s
135 -3.073317 5 C px 77 -2.937408 3 C px
167 -2.534683 6 C s 51 2.146133 2 C s
196 2.085014 7 C s 138 -2.013692 5 C s
296 1.964357 10 C dyy 91 1.907869 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381470D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.533924 3 C dxy 73 2.077964 3 C px
74 -1.968961 3 C py 103 -1.875597 4 O py
151 1.878311 5 C dyy 163 1.816221 6 C s
294 1.699260 10 C dxy 72 -1.520281 3 C s
93 -1.497939 3 C dyy 102 1.469184 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958491D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.534634 2 C s 196 1.392292 7 C s
225 -1.312950 8 C s 284 1.294224 10 C px
115 1.268950 4 O dxz 167 -1.073394 6 C s
117 0.863843 4 O dyz 138 -0.818132 5 C s
283 0.783050 10 C s 255 0.737996 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023301D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.799718 2 C s 91 -1.299524 3 C dxy
139 1.284693 5 C px 196 -1.225600 7 C s
138 1.127280 5 C s 47 -1.085382 2 C s
80 1.035756 3 C s 283 -1.032921 10 C s
254 -1.023810 9 C s 169 0.986241 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194077D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.416927 4 O dyz 115 -1.164082 4 O dxz
123 -1.046648 4 O dyz 134 -0.867348 5 C s
121 0.855925 4 O dxz 136 0.816046 5 C py
94 -0.660543 3 C dyz 279 0.586516 10 C s
92 0.552013 3 C dxz 135 0.550142 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409174D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.588800 5 C dxy 80 1.364699 3 C s
91 1.323148 3 C dxy 279 -1.270300 10 C s
93 1.239065 3 C dyy 138 1.218539 5 C s
105 -1.157568 4 O s 47 1.128230 2 C s
106 -1.121550 4 O px 78 1.097804 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463859D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.314645 4 O s 134 -3.046285 5 C s
47 -2.902208 2 C s 78 -2.873202 3 C py
279 2.836071 10 C s 90 -2.508823 3 C dxx
51 -2.448333 2 C s 107 -2.412248 4 O py
93 -2.156684 3 C dyy 76 1.904469 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747623D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566592 9 C s 275 3.252139 10 C s
217 2.998538 8 C s 130 2.773033 5 C s
159 2.505657 6 C s 188 2.460441 7 C s
279 2.346343 10 C s 250 2.282320 9 C s
80 -2.217170 3 C s 134 2.207945 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869949D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.463519 7 C s 275 -3.552152 10 C s
159 3.228443 6 C s 163 2.936487 6 C s
250 -2.702208 9 C s 246 -2.445972 9 C s
192 2.235542 7 C s 279 -1.959809 10 C s
200 -1.805774 7 C dxx 205 -1.810288 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873475D+00
MO Center= 7.8D-01, 3.5D-01, 2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.142995 5 C s 47 3.944125 2 C s
134 -3.219180 5 C s 217 2.987509 8 C s
221 2.726685 8 C s 76 -2.691363 3 C s
43 2.338467 2 C s 246 2.281499 9 C s
159 -2.090561 6 C s 72 -2.029730 3 C s
Vector 336 Occ=0.000000D+00 E= 8.901016D+00
MO Center= -9.8D-01, -5.1D-01, 8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.507736 2 C s 43 5.248387 2 C s
55 -2.911602 2 C dxx 58 -2.895766 2 C dyy
60 -2.906332 2 C dzz 61 -2.718516 2 C dxx
66 -2.728314 2 C dzz 64 -2.681830 2 C dyy
254 2.014434 9 C s 196 -1.879186 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986710D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.922077 3 C s 72 5.494577 3 C s
87 -2.802779 3 C dyy 89 -2.781937 3 C dzz
84 -2.764284 3 C dxx 93 -2.606905 3 C dyy
90 -2.367301 3 C dxx 95 -2.351291 3 C dzz
51 -2.197955 2 C s 275 -1.825600 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098730D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.850060 7 C s 279 -6.522409 10 C s
192 -4.522319 7 C s 225 -4.375628 8 C s
134 4.146390 5 C s 188 -3.354159 7 C s
76 -3.265087 3 C s 250 3.276981 9 C s
254 -3.044009 9 C s 275 -2.993343 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117096D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.863965 8 C s 250 5.444809 9 C s
221 -5.098291 8 C s 163 4.886130 6 C s
254 -4.784307 9 C s 134 -4.477333 5 C s
283 -3.649385 10 C s 167 -3.329845 6 C s
139 3.025828 5 C px 159 2.931448 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221506D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.017303 7 C s 163 6.511493 6 C s
221 6.066839 8 C s 134 -5.776202 5 C s
250 -5.682601 9 C s 279 5.456944 10 C s
196 3.724084 7 C s 225 -3.697351 8 C s
188 -2.904123 7 C s 51 2.592123 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446244D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.456351 1 Cl s 5 4.840826 1 Cl s
3 -3.142783 1 Cl s 26 -2.642315 1 Cl dxx
29 -2.642583 1 Cl dyy 31 -2.641704 1 Cl dzz
51 -2.572905 2 C s 32 -2.125902 1 Cl dxx
35 -2.123350 1 Cl dyy 37 -2.124326 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793821D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.581175 4 O s 105 7.313894 4 O s
113 -3.320419 4 O dxx 116 -3.321462 4 O dyy
118 -3.316846 4 O dzz 124 -2.829933 4 O dzz
119 -2.790781 4 O dxx 122 -2.771712 4 O dyy
80 2.666327 3 C s 51 2.249144 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609825D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.693857 1 Cl py 8 2.671757 1 Cl py
12 -2.019081 1 Cl pz 9 -2.002654 1 Cl pz
14 -1.918224 1 Cl py 196 1.608284 7 C s
284 1.460199 10 C px 15 1.439850 1 Cl pz
80 1.445302 3 C s 254 -1.270447 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620907D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.816331 1 Cl px 7 2.795921 1 Cl px
13 -2.020694 1 Cl px 12 -1.923098 1 Cl pz
9 -1.909493 1 Cl pz 15 1.384106 1 Cl pz
284 -1.228927 10 C px 255 -1.155695 9 C px
283 -1.151402 10 C s 16 1.124405 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727966D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.992505 2 C s 8 -2.146607 1 Cl py
11 -2.140861 1 Cl py 9 -2.119161 1 Cl pz
12 -2.113208 1 Cl pz 7 -1.917865 1 Cl px
10 -1.913073 1 Cl px 14 1.674844 1 Cl py
15 1.656783 1 Cl pz 13 1.491787 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458712D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.391283 7 C s 254 3.130840 9 C s
279 3.030035 10 C s 196 -2.914782 7 C s
47 2.866922 2 C s 192 2.873029 7 C s
80 -2.844173 3 C s 246 2.799040 9 C s
184 -2.311045 7 C s 225 2.279963 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526151D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.863253 2 C s 43 4.689932 2 C s
39 -4.188948 2 C s 61 -3.018415 2 C dxx
64 -2.995449 2 C dyy 66 -2.988465 2 C dzz
225 2.769223 8 C s 196 -2.659521 7 C s
60 -2.581167 2 C dzz 55 -2.559287 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569525D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.068433 3 C s 221 -5.068258 8 C s
225 3.868374 8 C s 217 -3.396829 8 C s
163 3.310847 6 C s 47 -2.779832 2 C s
159 2.588561 6 C s 213 2.591458 8 C s
192 2.558275 7 C s 188 2.291384 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584151D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.455879 9 C s 196 6.164043 7 C s
254 -4.745573 9 C s 192 -4.691797 7 C s
188 -3.966861 7 C s 140 -3.681582 5 C py
168 -3.276866 6 C px 279 -3.225726 10 C s
76 2.799501 3 C s 184 2.772967 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593256D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.609063 7 C s 225 -6.071257 8 C s
279 -5.889015 10 C s 221 4.286253 8 C s
76 -4.121072 3 C s 163 3.575055 6 C s
275 -3.467634 10 C s 138 -3.424033 5 C s
159 3.227231 6 C s 134 3.065051 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613533D+01
MO Center= 6.7D-01, 7.2D-01, -2.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.102229 8 C s 221 -4.939079 8 C s
163 4.437834 6 C s 76 -4.300663 3 C s
250 4.172676 9 C s 254 -3.959055 9 C s
283 -3.920168 10 C s 72 -3.657675 3 C s
134 -3.413852 5 C s 80 3.204304 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625279D+01
MO Center= 6.6D-01, 2.3D-01, -8.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.646590 5 C s 225 -4.354579 8 C s
76 -4.236078 3 C s 130 4.009662 5 C s
275 3.514959 10 C s 126 -3.146629 5 C s
151 -2.787898 5 C dyy 250 -2.235944 9 C s
271 -2.158985 10 C s 93 2.011162 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651868D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.246361 6 C s 134 -5.528663 5 C s
192 -5.548375 7 C s 279 5.183455 10 C s
221 5.107901 8 C s 250 -5.057288 9 C s
76 4.059361 3 C s 196 3.468828 7 C s
225 -3.360347 8 C s 275 3.167536 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750548D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.392903 4 O s 101 5.180471 4 O s
97 -4.358920 4 O s 80 3.041799 3 C s
96 2.717175 4 O s 124 -2.584875 4 O dzz
119 -2.562684 4 O dxx 122 -2.553321 4 O dyy
51 2.506197 2 C s 113 -2.369103 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979142 1 Cl s 3 -1.766744 1 Cl s
1 -1.555303 1 Cl s 6 1.226705 1 Cl s
5 1.081594 1 Cl s 4 0.775800 1 Cl s
26 -0.624834 1 Cl dxx 29 -0.624868 1 Cl dyy
31 -0.624664 1 Cl dzz 51 -0.600948 2 C s
center of mass
--------------
x = -0.11132553 y = 0.00342871 z = -0.02902199
moments of inertia (a.u.)
------------------
1111.488611675863 -699.726956018300 319.724527659420
-699.726956018300 2332.850364171156 4.445584553971
319.724527659420 4.445584553971 3170.067043917601
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.833141 -0.139813 -0.139813 -1.553515
1 0 1 0 -2.861079 -1.609189 -1.609189 0.357300
1 0 0 1 0.989288 0.700703 0.700703 -0.412117
2 2 0 0 -77.018945 -612.316479 -612.316479 1147.614013
2 1 1 0 -12.648041 -178.018016 -178.018016 343.387990
2 1 0 1 2.012307 91.617629 91.617629 -181.222951
2 0 2 0 -69.946857 -288.543724 -288.543724 507.140592
2 0 1 1 1.668221 4.054431 4.054431 -6.440642
2 0 0 2 -52.523758 -66.851094 -66.851094 81.178429
Line search:
step= 1.00 grad=-4.1D-07 hess= 1.1D-07 energy= -844.005653 mode=accept
new step= 1.00 predicted energy= -844.005653
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39130606 -1.80020229 -0.18404575
2 C 6.0000 -1.58275157 -0.73362176 1.07168706
3 C 6.0000 -0.99157822 0.53815482 0.43921289
4 O 8.0000 -1.73439122 1.51219957 0.37939874
5 C 6.0000 0.41821386 0.53767343 0.04580111
6 C 6.0000 1.11073062 1.76751170 -0.08086142
7 C 6.0000 2.45175770 1.89106691 -0.48175375
8 C 6.0000 3.08293637 0.65069276 -0.69747510
9 C 6.0000 2.47452692 -0.59634230 -0.47938416
10 C 6.0000 1.13674445 -0.66192968 -0.12917018
11 H 1.0000 -0.84940074 -1.36214925 1.56169602
12 H 1.0000 -2.37448493 -0.44411565 1.75305814
13 H 1.0000 0.53968255 2.65204571 0.18847790
14 H 1.0000 4.10499334 0.63065452 -1.07967421
15 H 1.0000 3.03275936 -1.51703547 -0.63158500
16 H 1.0000 0.64821770 -1.62371772 -0.04480699
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7675249653
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5535148769 0.3573000950 -0.4121173516
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12827E-06
Largest S eigenvalue : 4.72181E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 4779.0
Time prior to 1st pass: 4779.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056527916 -1.37D+03 1.54D-06 7.04D-09 4804.0
d= 0,ls=0.0,diis 2 -844.0056527902 1.39D-09 1.30D-06 1.83D-08 4829.9
Total DFT energy = -844.005652790236
One electron energy = -2220.152082226255
Coulomb energy = 928.053696041478
Exchange-Corr. energy = -82.674791570760
Nuclear repulsion energy = 530.767524965301
Numeric. integr. density = 79.999962013154
Total iterative time = 50.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898641D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041024 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013673D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452959 3 C s
76 0.065753 3 C s 72 0.031314 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012570D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453219 2 C s
47 0.072412 2 C s 43 0.027441 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003773D+01
MO Center= 6.7D-01, 1.3D-01, -1.5D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.457737 5 C s 126 0.366555 5 C s
270 0.331221 10 C s 271 0.265318 10 C s
134 0.043870 5 C s 130 0.029185 5 C s
275 0.025308 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003718D+01
MO Center= 8.9D-01, -2.5D-01, -6.9D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.457374 10 C s 271 0.366391 10 C s
125 -0.331508 5 C s 126 -0.265522 5 C s
279 0.041805 10 C s 196 -0.039035 7 C s
134 -0.033959 5 C s 225 0.032491 8 C s
275 0.029119 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002980D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564569 9 C s 242 0.452392 9 C s
250 0.059330 9 C s 225 0.036157 8 C s
246 0.033888 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001709D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452826 8 C s
221 0.066032 8 C s 225 -0.056098 8 C s
217 0.031730 8 C s 196 0.025454 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001362D+01
MO Center= 1.1D+00, 1.8D+00, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452840 6 C s
163 0.056732 6 C s 159 0.034502 6 C s
167 -0.027197 6 C s 254 -0.026023 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963237D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059139 7 C s 192 0.045230 7 C s
188 0.037665 7 C s 254 0.033519 9 C s
225 0.028217 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355095D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500764 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119435D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.831137 1 Cl pz 8 0.725496 1 Cl py
7 0.551676 1 Cl px 12 0.224747 1 Cl pz
11 0.196183 1 Cl py 10 0.149181 1 Cl px
15 0.035714 1 Cl pz 14 0.031160 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109931D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.905819 1 Cl pz 8 -0.742782 1 Cl py
7 -0.387891 1 Cl px 12 0.244860 1 Cl pz
11 -0.200790 1 Cl py 10 -0.104857 1 Cl px
15 0.038256 1 Cl pz 14 -0.031356 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109790D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033279 1 Cl px 8 -0.666493 1 Cl py
10 0.279316 1 Cl px 11 -0.180165 1 Cl py
9 -0.104065 1 Cl pz 13 0.043614 1 Cl px
12 -0.028131 1 Cl pz 14 -0.028137 1 Cl py
Vector 15 Occ=2.000000D+00 E=-9.124693D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473373 4 O s 105 0.326439 4 O s
72 0.218026 3 C s 97 -0.162396 4 O s
96 -0.105406 4 O s 76 0.099203 3 C s
68 -0.097040 3 C s 103 -0.089596 4 O py
74 0.074503 3 C py 43 0.068281 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462734D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584998 1 Cl s 4 -0.327465 1 Cl s
43 0.250674 2 C s 6 0.222258 1 Cl s
3 -0.181705 1 Cl s 2 0.088973 1 Cl s
39 -0.087998 2 C s 101 -0.084643 4 O s
22 0.078101 1 Cl s 105 -0.070774 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000383D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255514 10 C s 130 0.250827 5 C s
246 0.210579 9 C s 159 0.175536 6 C s
217 0.167030 8 C s 5 -0.113116 1 Cl s
188 0.113010 7 C s 134 0.098357 5 C s
126 -0.094499 5 C s 271 -0.094174 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190217D-01
MO Center= 2.8D-01, -9.4D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257596 1 Cl s 246 0.206018 9 C s
43 -0.201074 2 C s 72 -0.201035 3 C s
217 0.198977 8 C s 130 -0.186000 5 C s
4 -0.144236 1 Cl s 101 0.137937 4 O s
6 0.122125 1 Cl s 105 0.118817 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865822D-01
MO Center= 3.9D-01, 1.6D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256771 6 C s 43 -0.234162 2 C s
5 0.223290 1 Cl s 246 -0.205352 9 C s
130 0.168567 5 C s 4 -0.124234 1 Cl s
275 -0.111665 10 C s 6 0.107457 1 Cl s
188 0.105052 7 C s 163 0.104174 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714342D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248194 10 C s 188 -0.227233 7 C s
43 -0.216151 2 C s 217 -0.210706 8 C s
5 0.173685 1 Cl s 159 -0.147323 6 C s
279 0.108181 10 C s 130 0.098755 5 C s
4 -0.096586 1 Cl s 271 -0.092025 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818594D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243397 3 C s 217 0.211470 8 C s
159 -0.175623 6 C s 275 -0.148958 10 C s
43 -0.130995 2 C s 131 -0.125917 5 C px
101 -0.114884 4 O s 105 -0.108082 4 O s
73 0.096823 3 C px 130 0.095740 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401331D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234783 9 C s 188 -0.194324 7 C s
159 0.165606 6 C s 275 -0.162987 10 C s
132 0.138169 5 C py 219 -0.119814 8 C py
340 0.116547 15 H s 250 0.107507 9 C s
217 -0.102085 8 C s 128 0.097195 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014500D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218928 3 C s 130 -0.173140 5 C s
51 -0.168164 2 C s 188 0.149720 7 C s
105 -0.144358 4 O s 101 -0.140077 4 O s
45 0.135739 2 C py 76 0.120369 3 C s
217 -0.112339 8 C s 103 -0.102775 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798457D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139448 10 C py 196 -0.136251 7 C s
45 0.134691 2 C py 300 -0.127881 11 H s
51 -0.126885 2 C s 350 -0.126517 16 H s
167 0.123884 6 C s 44 -0.121021 2 C px
254 0.106883 9 C s 131 0.104344 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390270D-01
MO Center= 9.9D-02, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.180952 2 C px 310 -0.143913 12 H s
40 0.127357 2 C px 48 0.121144 2 C px
350 -0.115237 16 H s 330 -0.114169 14 H s
309 -0.112804 12 H s 16 0.109116 1 Cl px
218 -0.106736 8 C px 277 0.100782 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302706D-01
MO Center= -7.5D-01, -4.8D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183679 1 Cl py 46 -0.175229 2 C pz
51 -0.152256 2 C s 102 -0.146946 4 O px
196 -0.137047 7 C s 74 -0.132420 3 C py
50 -0.131256 2 C pz 8 -0.119389 1 Cl py
6 -0.118405 1 Cl s 105 0.117227 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233547D-01
MO Center= -1.2D+00, -2.0D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212446 1 Cl pz 17 0.165877 1 Cl py
75 -0.141262 3 C pz 6 -0.139909 1 Cl s
9 -0.137327 1 Cl pz 45 -0.127785 2 C py
102 0.118973 4 O px 44 -0.112504 2 C px
16 0.108869 1 Cl px 8 -0.108031 1 Cl py
Vector 28 Occ=2.000000D+00 E=-3.008375D-01
MO Center= -6.5D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192092 4 O py 105 0.180858 4 O s
73 0.168369 3 C px 188 0.142273 7 C s
99 0.136265 4 O py 107 0.130707 4 O py
101 0.122577 4 O s 69 0.116961 3 C px
131 -0.111632 5 C px 102 -0.099590 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783382D-01
MO Center= 9.3D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175845 9 C px 276 -0.169711 10 C px
103 -0.142503 4 O py 225 -0.139162 8 C s
243 0.125040 9 C px 160 0.122629 6 C px
272 -0.119585 10 C px 132 -0.116160 5 C py
340 0.107769 15 H s 189 -0.103245 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729789D-01
MO Center= 1.6D+00, 5.5D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201653 9 C py 161 0.190559 6 C py
219 -0.148290 8 C py 244 0.140297 9 C py
157 0.132610 6 C py 340 -0.123793 15 H s
252 0.118357 9 C py 132 -0.113628 5 C py
320 0.106777 13 H s 131 -0.105016 5 C px
Vector 31 Occ=2.000000D+00 E=-2.538675D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259813 2 C s 104 -0.232413 4 O pz
18 -0.200563 1 Cl pz 108 -0.197710 4 O pz
75 -0.165611 3 C pz 100 -0.158754 4 O pz
9 0.127700 1 Cl pz 21 -0.116388 1 Cl pz
79 -0.112610 3 C pz 71 -0.111711 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.342966D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180985 10 C py 350 -0.145196 16 H s
132 -0.144385 5 C py 218 0.142903 8 C px
161 0.137132 6 C py 273 0.127103 10 C py
330 0.125839 14 H s 349 -0.124570 16 H s
281 0.120431 10 C py 351 -0.106999 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094801D-01
MO Center= 4.0D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203260 1 Cl px 17 -0.161043 1 Cl py
278 -0.156019 10 C pz 19 0.139154 1 Cl px
249 -0.139001 9 C pz 7 -0.127234 1 Cl px
104 0.125081 4 O pz 196 0.123734 7 C s
225 -0.119652 8 C s 282 -0.118724 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065480D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370733 3 C s 18 0.366089 1 Cl pz
17 -0.332668 1 Cl py 51 -0.294983 2 C s
254 -0.289405 9 C s 21 0.253615 1 Cl pz
82 -0.234508 3 C py 9 -0.227982 1 Cl pz
284 0.228518 10 C px 20 -0.225453 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984847D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.404773 1 Cl px 284 0.383545 10 C px
80 0.327450 3 C s 255 0.308623 9 C px
19 0.286959 1 Cl px 168 -0.267453 6 C px
254 -0.267018 9 C s 167 -0.265080 6 C s
225 -0.258957 8 C s 227 0.258073 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796481D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177184 6 C px 189 -0.162452 7 C px
218 0.157219 8 C px 320 -0.130806 13 H s
225 -0.127785 8 C s 156 0.123830 6 C px
185 -0.119859 7 C px 330 0.118436 14 H s
219 -0.114329 8 C py 214 0.109063 8 C px
Vector 37 Occ=2.000000D+00 E=-1.320893D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269655 4 O px 106 0.260610 4 O px
103 0.205707 4 O py 107 0.196169 4 O py
98 0.187205 4 O px 196 0.155767 7 C s
104 -0.150313 4 O pz 99 0.144441 4 O py
51 0.142907 2 C s 108 -0.143112 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050112D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210027 5 C pz 249 -0.188220 9 C pz
137 0.179345 5 C pz 220 -0.174352 8 C pz
253 -0.171535 9 C pz 162 0.144701 6 C pz
224 -0.140923 8 C pz 104 -0.138673 4 O pz
129 0.137820 5 C pz 108 -0.131111 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.825989D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205755 10 C pz 80 0.204596 3 C s
191 -0.200559 7 C pz 282 0.191760 10 C pz
162 -0.173837 6 C pz 284 0.171391 10 C px
195 -0.156974 7 C pz 254 -0.153059 9 C s
166 -0.151834 6 C pz 255 0.141664 9 C px
Vector 40 Occ=2.000000D+00 E=-8.153982D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.625141 9 C s 192 0.274964 7 C s
80 -0.266614 3 C s 190 0.265827 7 C py
194 0.246082 7 C py 283 0.239139 10 C s
196 -0.234565 7 C s 188 0.230507 7 C s
225 -0.231588 8 C s 139 -0.212866 5 C px
Vector 41 Occ=0.000000D+00 E= 5.578659D-02
MO Center= -7.6D-01, 5.8D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158975 7 C s 22 -0.951818 1 Cl s
139 -0.772870 5 C px 53 -0.504093 2 C py
225 -0.504533 8 C s 138 -0.436228 5 C s
352 0.418718 16 H s 285 0.399379 10 C py
54 -0.352396 2 C pz 82 -0.346679 3 C py
Vector 42 Occ=0.000000D+00 E= 8.582732D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.413433 2 C s 225 3.867111 8 C s
196 -2.563773 7 C s 312 -2.464203 12 H s
139 2.357634 5 C px 284 -2.171950 10 C px
302 -2.118738 11 H s 342 -2.065133 15 H s
254 1.908072 9 C s 256 -1.754865 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792862D-02
MO Center= 1.8D+00, -2.0D+00, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.932547 5 C px 342 -4.749448 15 H s
225 4.603504 8 C s 80 3.708325 3 C s
255 3.558362 9 C px 138 2.965009 5 C s
167 -2.939049 6 C s 254 -2.756462 9 C s
256 -2.726025 9 C py 312 2.612947 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067678D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.178972 7 C s 22 -3.399926 1 Cl s
51 3.358655 2 C s 352 3.022796 16 H s
284 2.907960 10 C px 254 -2.316543 9 C s
312 1.994321 12 H s 54 -1.810301 2 C pz
285 1.776245 10 C py 140 -1.686330 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158807D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.257477 7 C s 312 -3.961030 12 H s
332 -3.929792 14 H s 352 3.479304 16 H s
302 3.302586 11 H s 285 2.998963 10 C py
226 2.973612 8 C px 52 -2.268316 2 C px
254 -2.125655 9 C s 284 1.727081 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296977D-01
MO Center= 2.5D+00, -7.8D-01, -5.5D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.086228 8 C s 80 7.800656 3 C s
226 -7.618621 8 C px 332 7.360810 14 H s
138 7.075950 5 C s 51 -6.889000 2 C s
342 -5.866709 15 H s 196 -4.994349 7 C s
254 -4.863010 9 C s 302 4.431612 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325804D-01
MO Center= 6.0D-03, 2.5D+00, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.089683 9 C s 80 -12.432954 3 C s
139 -10.346989 5 C px 322 7.552370 13 H s
284 -7.257178 10 C px 196 -7.128358 7 C s
168 5.908605 6 C px 169 -5.675001 6 C py
81 -5.359449 3 C px 140 5.368815 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419364D-01
MO Center= 1.3D+00, 4.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.459469 9 C s 322 3.409368 13 H s
168 3.289059 6 C px 352 -3.223390 16 H s
80 -3.198459 3 C s 196 -3.072215 7 C s
225 -2.960794 8 C s 140 2.570821 5 C py
342 2.380415 15 H s 169 -2.204029 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447445D-01
MO Center= 9.2D-01, -8.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.645133 16 H s 225 6.790171 8 C s
256 -5.330985 9 C py 302 -5.117443 11 H s
342 -4.953892 15 H s 285 4.913454 10 C py
283 -4.763964 10 C s 168 -3.301273 6 C px
332 3.140917 14 H s 226 -3.106548 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608911D-01
MO Center= -9.8D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.810873 8 C s 283 -6.606452 10 C s
256 -5.140592 9 C py 352 5.093607 16 H s
342 -4.080019 15 H s 254 -3.848442 9 C s
167 -2.717507 6 C s 22 2.683734 1 Cl s
285 2.683979 10 C py 51 -2.416230 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643162D-01
MO Center= -9.8D-01, -3.3D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.843033 2 C s 80 -9.669270 3 C s
82 6.289589 3 C py 138 -6.023064 5 C s
196 5.804170 7 C s 285 4.927947 10 C py
256 -4.888572 9 C py 283 -4.492606 10 C s
53 4.058890 2 C py 322 -3.923101 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681355D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.146494 8 C s 283 -9.137713 10 C s
51 8.905002 2 C s 139 8.792787 5 C px
254 -7.457437 9 C s 196 -5.760504 7 C s
138 5.336030 5 C s 256 -5.256439 9 C py
54 -5.043473 2 C pz 22 -4.418866 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775086D-01
MO Center= -1.7D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.168265 7 C s 284 7.160187 10 C px
51 -7.004710 2 C s 225 -7.004708 8 C s
168 -5.149108 6 C px 138 -4.934471 5 C s
82 -4.721674 3 C py 139 -4.739980 5 C px
283 4.401914 10 C s 197 -3.716347 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851114D-01
MO Center= 2.8D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.720349 7 C s 254 -15.576667 9 C s
225 -10.917331 8 C s 284 10.864981 10 C px
80 10.618957 3 C s 140 -10.446969 5 C py
168 -9.829705 6 C px 255 7.690528 9 C px
283 7.411626 10 C s 197 -5.809894 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896531D-01
MO Center= 7.3D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.782990 9 C s 80 -5.247161 3 C s
284 -3.623521 10 C px 139 -3.286615 5 C px
312 -3.185524 12 H s 196 -2.420251 7 C s
283 2.317385 10 C s 81 -2.029807 3 C px
22 1.946765 1 Cl s 54 1.823350 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966441D-01
MO Center= 4.6D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.318021 5 C px 80 17.928351 3 C s
254 -15.000320 9 C s 138 14.189384 5 C s
196 -14.095391 7 C s 225 12.964079 8 C s
51 11.953267 2 C s 167 -9.961489 6 C s
285 -7.272325 10 C py 283 -6.741124 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043842D-01
MO Center= 1.6D+00, 1.5D-01, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.587145 7 C s 225 -13.965353 8 C s
284 11.409787 10 C px 283 9.199069 10 C s
140 -7.788774 5 C py 80 7.729669 3 C s
255 7.751906 9 C px 254 -7.484360 9 C s
168 -5.316257 6 C px 197 -4.986278 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089073D-01
MO Center= 1.6D+00, -1.2D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.597299 2 C s 139 10.669752 5 C px
167 -8.915473 6 C s 255 8.218673 9 C px
225 6.032631 8 C s 342 -5.898080 15 H s
81 5.282721 3 C px 285 -5.212405 10 C py
227 5.140992 8 C py 140 -4.855202 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131422D-01
MO Center= 5.9D-01, 4.6D-01, -4.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.775313 2 C s 139 15.351743 5 C px
167 -12.134099 6 C s 254 -10.276445 9 C s
81 9.273258 3 C px 255 7.366425 9 C px
83 -6.840610 3 C pz 284 6.711085 10 C px
80 6.033551 3 C s 82 5.333562 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172366D-01
MO Center= 4.3D-01, -1.8D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -25.996996 8 C s 51 24.751379 2 C s
138 -16.140139 5 C s 196 11.985287 7 C s
81 10.546499 3 C px 80 -9.530054 3 C s
256 7.372460 9 C py 283 7.086419 10 C s
226 7.026097 8 C px 22 -6.774574 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.185873D-01
MO Center= -1.0D+00, -6.7D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.703493 9 C s 196 -16.011864 7 C s
283 8.105557 10 C s 140 7.327788 5 C py
256 7.249344 9 C py 284 -7.245067 10 C px
80 -7.106724 3 C s 352 -6.648362 16 H s
51 5.819970 2 C s 312 -5.287525 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255907D-01
MO Center= -3.0D-01, -7.0D-04, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.208265 10 C s 225 -9.058014 8 C s
256 8.404790 9 C py 284 8.290894 10 C px
227 7.781139 8 C py 312 6.689321 12 H s
255 6.554637 9 C px 51 -5.269658 2 C s
285 -5.146184 10 C py 169 -4.843140 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301693D-01
MO Center= 9.3D-01, -1.4D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.439398 8 C s 256 -13.264725 9 C py
283 -11.198999 10 C s 285 10.404414 10 C py
80 -9.960015 3 C s 284 -7.961553 10 C px
342 -6.965677 15 H s 302 6.604628 11 H s
227 -6.514209 8 C py 352 6.337458 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371164D-01
MO Center= 5.4D-02, -4.8D-01, -6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.419030 5 C px 80 13.261795 3 C s
254 -11.931775 9 C s 81 10.496706 3 C px
22 9.657927 1 Cl s 196 -9.527849 7 C s
285 -9.460093 10 C py 167 -8.242935 6 C s
53 8.069793 2 C py 255 8.040016 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441756D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.285887 9 C s 80 -15.672451 3 C s
196 -15.392734 7 C s 284 -14.570751 10 C px
225 11.289781 8 C s 226 -7.634577 8 C px
139 -7.076537 5 C px 332 6.646219 14 H s
352 -6.673134 16 H s 168 5.766409 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465554D-01
MO Center= 1.1D+00, -2.7D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -20.032264 3 C s 51 19.417381 2 C s
138 -14.761418 5 C s 254 11.911875 9 C s
226 9.397536 8 C px 196 8.439746 7 C s
225 -8.406422 8 C s 255 -7.371409 9 C px
139 -6.798236 5 C px 302 -6.467001 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525734D-01
MO Center= 5.6D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.535666 9 C s 51 -19.313674 2 C s
139 -18.395496 5 C px 80 -16.448790 3 C s
225 -16.118951 8 C s 167 14.205133 6 C s
168 12.994551 6 C px 196 -12.281227 7 C s
140 11.253568 5 C py 283 10.911697 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585072D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 35.066169 2 C s 168 20.788851 6 C px
225 -19.878173 8 C s 81 16.996531 3 C px
197 15.411510 7 C px 82 14.457085 3 C py
196 -12.536527 7 C s 169 12.187456 6 C py
198 -9.529142 7 C py 227 -8.955218 8 C py
Vector 69 Occ=0.000000D+00 E= 2.618096D-01
MO Center= 1.4D+00, 4.9D-01, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.779985 7 C s 254 -6.064071 9 C s
51 5.985537 2 C s 284 4.780705 10 C px
168 -4.367554 6 C px 167 -4.240904 6 C s
228 -3.913623 8 C pz 83 -3.510723 3 C pz
139 3.415042 5 C px 199 3.333406 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658138D-01
MO Center= 9.9D-01, 4.3D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.240226 9 C s 80 -6.573190 3 C s
225 -6.095363 8 C s 285 6.075449 10 C py
352 5.910756 16 H s 139 -4.981986 5 C px
196 -3.838657 7 C s 342 -3.542560 15 H s
168 3.499688 6 C px 52 -2.953417 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693815D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.061666 9 C s 139 7.639814 5 C px
169 7.582330 6 C py 322 -6.652285 13 H s
22 6.134406 1 Cl s 140 -5.329700 5 C py
82 5.119724 3 C py 80 4.135089 3 C s
168 -3.898451 6 C px 227 -3.828259 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752719D-01
MO Center= 8.7D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.646759 2 C s 80 -9.045209 3 C s
284 -7.436892 10 C px 254 5.829077 9 C s
82 5.756743 3 C py 196 -5.782466 7 C s
140 4.617285 5 C py 168 4.528372 6 C px
83 -4.253888 3 C pz 141 4.047939 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.792960D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.503639 8 C s 51 -17.846199 2 C s
197 -10.488972 7 C px 81 -9.710812 3 C px
168 -9.418492 6 C px 82 -7.925741 3 C py
352 -7.609488 16 H s 255 -7.100892 9 C px
198 5.612570 7 C py 227 5.352458 8 C py
Vector 74 Occ=0.000000D+00 E= 2.857071D-01
MO Center= 1.4D+00, -4.6D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.105459 8 C py 254 12.588378 9 C s
80 -11.789058 3 C s 168 -9.457646 6 C px
352 9.005773 16 H s 255 8.654859 9 C px
51 8.480324 2 C s 167 -8.319694 6 C s
285 7.912456 10 C py 138 -7.440918 5 C s
Vector 75 Occ=0.000000D+00 E= 2.930082D-01
MO Center= 6.8D-01, 3.6D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.381493 8 C s 196 14.536740 7 C s
227 -14.316032 8 C py 283 -13.605849 10 C s
80 -12.896148 3 C s 284 -12.830888 10 C px
51 12.676672 2 C s 255 -12.337899 9 C px
256 -9.547801 9 C py 254 -7.366794 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990964D-01
MO Center= 6.1D-01, 7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.237861 2 C s 225 -16.910530 8 C s
283 8.520179 10 C s 22 -8.050208 1 Cl s
254 7.017367 9 C s 256 5.993254 9 C py
83 -5.300584 3 C pz 140 5.073825 5 C py
139 4.613935 5 C px 196 -4.235772 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088479D-01
MO Center= 4.4D-01, 2.3D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.278013 9 C s 51 -25.859905 2 C s
225 -20.085862 8 C s 283 19.846889 10 C s
139 -18.480369 5 C px 81 -16.227582 3 C px
227 14.670778 8 C py 285 12.654002 10 C py
80 -11.497780 3 C s 167 10.810754 6 C s
Vector 78 Occ=0.000000D+00 E= 3.152198D-01
MO Center= 1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.704813 3 C s 196 -26.094510 7 C s
225 -22.989797 8 C s 138 16.405797 5 C s
22 -14.013880 1 Cl s 140 12.548386 5 C py
256 12.105911 9 C py 283 11.777646 10 C s
168 10.728308 6 C px 285 -10.736288 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235495D-01
MO Center= 1.3D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.584610 2 C s 80 -34.832297 3 C s
254 34.573439 9 C s 225 -29.051244 8 C s
138 -23.547123 5 C s 140 16.088315 5 C py
168 12.352928 6 C px 283 11.768401 10 C s
226 10.432174 8 C px 139 -9.468770 5 C px
Vector 80 Occ=0.000000D+00 E= 3.277071D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.466670 8 C s 51 48.727701 2 C s
196 -45.263327 7 C s 283 -33.376496 10 C s
167 -30.929178 6 C s 82 19.306276 3 C py
81 18.244570 3 C px 139 14.398013 5 C px
198 11.913851 7 C py 80 -11.678142 3 C s
Vector 81 Occ=0.000000D+00 E= 3.344778D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.940068 9 C s 196 47.868830 7 C s
227 -40.133275 8 C py 283 -37.350875 10 C s
225 27.214997 8 C s 255 -24.877537 9 C px
256 -23.292783 9 C py 197 13.646434 7 C px
198 -10.173774 7 C py 167 9.680305 6 C s
Vector 82 Occ=0.000000D+00 E= 3.394745D-01
MO Center= 6.3D-01, 2.0D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.544306 3 C s 139 27.797953 5 C px
167 -26.682034 6 C s 255 23.811134 9 C px
254 -22.355097 9 C s 227 21.977143 8 C py
138 17.176331 5 C s 284 16.633323 10 C px
140 -13.420281 5 C py 285 -13.438391 10 C py
Vector 83 Occ=0.000000D+00 E= 3.443884D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.849833 9 C s 139 -32.342265 5 C px
225 -31.787614 8 C s 283 28.704012 10 C s
138 -23.511659 5 C s 80 -20.230278 3 C s
227 18.559312 8 C py 256 17.353713 9 C py
197 -13.090563 7 C px 51 -11.890692 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532377D-01
MO Center= 1.3D+00, 2.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.367544 8 C py 255 -42.229947 9 C px
167 41.527754 6 C s 80 -36.357616 3 C s
284 -36.094813 10 C px 283 -34.198898 10 C s
139 -29.284046 5 C px 197 27.669519 7 C px
225 23.276044 8 C s 140 22.381044 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617107D-01
MO Center= 1.1D+00, 9.6D-01, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.625841 7 C s 225 -46.658698 8 C s
284 46.621037 10 C px 168 -44.189264 6 C px
283 38.138605 10 C s 138 -37.454704 5 C s
197 -34.492222 7 C px 167 -33.132483 6 C s
140 -32.150080 5 C py 255 31.096354 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694503D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.221563 6 C s 227 -29.880814 8 C py
168 23.586036 6 C px 255 -22.524468 9 C px
284 -22.633089 10 C px 197 22.173690 7 C px
256 -17.345250 9 C py 283 -16.921641 10 C s
139 -15.919938 5 C px 198 -14.545744 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823285D-01
MO Center= 8.4D-01, 1.2D+00, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.207403 6 C px 197 47.245000 7 C px
227 -44.482191 8 C py 80 37.621791 3 C s
254 -37.286240 9 C s 169 36.589133 6 C py
196 -34.841208 7 C s 225 -32.886987 8 C s
51 31.302652 2 C s 138 28.992189 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966190D-01
MO Center= -5.0D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.333500 2 C s 168 28.061447 6 C px
227 -25.786199 8 C py 197 21.751830 7 C px
225 -21.811842 8 C s 255 -19.113374 9 C px
22 -17.247581 1 Cl s 80 -16.538761 3 C s
81 16.148680 3 C px 169 15.452929 6 C py
Vector 89 Occ=0.000000D+00 E= 4.036305D-01
MO Center= 6.4D-01, -2.0D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.969584 7 C s 138 -27.106216 5 C s
168 -26.698661 6 C px 284 21.348117 10 C px
197 -18.927740 7 C px 51 17.012331 2 C s
140 -17.021642 5 C py 225 -13.924450 8 C s
169 -13.389199 6 C py 167 -12.999155 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136211D-01
MO Center= 4.5D-01, 2.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.622585 7 C s 80 -12.595060 3 C s
168 -12.437184 6 C px 138 -10.935928 5 C s
256 10.059041 9 C py 139 -8.659131 5 C px
342 8.040716 15 H s 81 -7.661229 3 C px
255 -6.726156 9 C px 51 5.393606 2 C s
Vector 91 Occ=0.000000D+00 E= 4.151578D-01
MO Center= -2.9D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.829818 2 C s 168 18.820675 6 C px
196 -16.916124 7 C s 82 16.005357 3 C py
80 -15.551892 3 C s 284 -13.725695 10 C px
254 12.992820 9 C s 256 -12.241646 9 C py
283 -11.455373 10 C s 22 -8.256415 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188577D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 32.928454 3 C s 254 -24.405698 9 C s
138 18.461828 5 C s 139 15.997694 5 C px
226 -14.694319 8 C px 169 12.597921 6 C py
255 11.200280 9 C px 196 -9.998356 7 C s
332 9.058071 14 H s 284 8.745219 10 C px
Vector 93 Occ=0.000000D+00 E= 4.343609D-01
MO Center= -4.3D-01, 9.6D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.903450 7 C s 254 -23.790067 9 C s
168 -19.445240 6 C px 225 19.459081 8 C s
140 -16.486148 5 C py 139 15.240924 5 C px
256 -10.792246 9 C py 167 -10.304344 6 C s
283 -10.208495 10 C s 51 8.787460 2 C s
Vector 94 Occ=0.000000D+00 E= 4.427871D-01
MO Center= 1.2D-01, 4.7D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.051904 8 C s 254 -14.256728 9 C s
283 -14.107873 10 C s 82 13.009918 3 C py
51 11.748882 2 C s 256 -11.479701 9 C py
139 10.660757 5 C px 140 -7.253815 5 C py
227 -7.212891 8 C py 167 -5.936966 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545611D-01
MO Center= -8.1D-01, 6.1D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.672105 2 C s 139 14.067567 5 C px
167 -13.655044 6 C s 284 13.699701 10 C px
285 -12.988846 10 C py 80 12.511583 3 C s
81 12.156978 3 C px 254 -11.109045 9 C s
256 10.868580 9 C py 83 -8.628226 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676689D-01
MO Center= -1.6D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.267755 6 C px 225 -24.044529 8 C s
51 18.429217 2 C s 254 16.936109 9 C s
196 -16.677525 7 C s 140 14.683489 5 C py
167 12.932305 6 C s 226 10.946754 8 C px
197 10.789573 7 C px 80 -10.607732 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850787D-01
MO Center= -2.9D-01, 6.8D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.249616 8 C s 80 -25.875150 3 C s
168 -23.354822 6 C px 196 20.189907 7 C s
167 -14.895750 6 C s 283 -13.329511 10 C s
138 -13.261064 5 C s 140 -12.981213 5 C py
226 -12.425709 8 C px 197 -11.046000 7 C px
Vector 98 Occ=0.000000D+00 E= 4.937489D-01
MO Center= -1.3D+00, -5.3D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.030976 2 C s 167 -13.723839 6 C s
255 10.079036 9 C px 168 -9.901576 6 C px
227 9.376377 8 C py 139 8.510814 5 C px
285 -8.156338 10 C py 284 7.312416 10 C px
197 -6.632741 7 C px 47 -6.022143 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973309D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.051876 2 C s 284 11.573857 10 C px
225 -9.422330 8 C s 167 -9.087945 6 C s
81 7.779468 3 C px 196 6.865255 7 C s
138 -6.256829 5 C s 169 6.190982 6 C py
250 -5.725092 9 C s 254 -5.692092 9 C s
Vector 100 Occ=0.000000D+00 E= 5.097031D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.100257 2 C s 80 10.976259 3 C s
254 -9.603025 9 C s 285 -9.448780 10 C py
81 9.207866 3 C px 284 7.694430 10 C px
352 -6.908548 16 H s 225 -6.298148 8 C s
167 -6.211471 6 C s 256 5.586568 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180467D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.239684 3 C s 196 -11.000921 7 C s
139 10.498028 5 C px 167 -9.592602 6 C s
255 8.995282 9 C px 227 8.777299 8 C py
81 7.704291 3 C px 76 6.849887 3 C s
82 6.393882 3 C py 138 5.988280 5 C s
Vector 102 Occ=0.000000D+00 E= 5.284354D-01
MO Center= 1.0D-01, -8.3D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.258630 7 C s 254 -13.797970 9 C s
168 -11.905551 6 C px 284 11.297258 10 C px
140 -11.118387 5 C py 139 10.793017 5 C px
255 10.343898 9 C px 167 -10.053967 6 C s
80 8.584917 3 C s 227 6.655612 8 C py
Vector 103 Occ=0.000000D+00 E= 5.422972D-01
MO Center= -5.7D-01, -3.3D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.822997 2 C s 196 11.887452 7 C s
167 -8.425891 6 C s 138 -8.077260 5 C s
82 7.332993 3 C py 284 7.336270 10 C px
225 -7.147288 8 C s 140 -6.237184 5 C py
81 6.183283 3 C px 254 -5.468250 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562185D-01
MO Center= 6.1D-01, -2.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.748476 3 C s 254 -22.232587 9 C s
138 21.661637 5 C s 139 17.936375 5 C px
225 15.696056 8 C s 283 -12.449106 10 C s
196 -11.160233 7 C s 169 10.596653 6 C py
227 -8.551666 8 C py 256 -8.533747 9 C py
Vector 105 Occ=0.000000D+00 E= 5.603349D-01
MO Center= -1.2D+00, -8.1D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.804598 7 C s 51 13.321138 2 C s
139 11.712183 5 C px 168 11.164211 6 C px
197 8.542833 7 C px 283 -7.906938 10 C s
169 7.495144 6 C py 227 -7.355043 8 C py
81 7.299447 3 C px 82 6.446756 3 C py
Vector 106 Occ=0.000000D+00 E= 5.659191D-01
MO Center= -3.2D-01, -9.6D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.911414 6 C s 82 -6.279621 3 C py
81 -5.541554 3 C px 140 5.363662 5 C py
279 5.052026 10 C s 51 -4.799367 2 C s
163 -4.640651 6 C s 134 4.427981 5 C s
197 3.827614 7 C px 47 3.738523 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800568D-01
MO Center= -3.1D-01, -5.7D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.863750 9 C s 80 -10.526564 3 C s
139 -9.153340 5 C px 283 8.543591 10 C s
227 7.975443 8 C py 138 -6.931823 5 C s
197 -5.532082 7 C px 134 5.157975 5 C s
169 -4.963069 6 C py 250 -4.608323 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823146D-01
MO Center= 3.0D-01, 1.3D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.567994 2 C s 163 6.719612 6 C s
225 -4.961951 8 C s 254 4.547353 9 C s
196 -4.198412 7 C s 168 4.122990 6 C px
250 -3.852696 9 C s 134 3.739197 5 C s
76 3.323596 3 C s 109 -3.339289 4 O s
Vector 109 Occ=0.000000D+00 E= 5.937722D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.350796 7 C s 139 -10.008834 5 C px
51 -7.245354 2 C s 225 -6.710100 8 C s
138 -6.483469 5 C s 82 -6.299712 3 C py
168 -6.145317 6 C px 284 4.549799 10 C px
76 -3.852794 3 C s 22 -3.512576 1 Cl s
Vector 110 Occ=0.000000D+00 E= 6.044029D-01
MO Center= 3.1D-01, -5.1D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.061578 1 Cl s 279 5.545257 10 C s
76 4.748720 3 C s 51 -4.525599 2 C s
53 4.327774 2 C py 352 4.306560 16 H s
81 4.226626 3 C px 221 -3.938127 8 C s
255 3.400017 9 C px 82 3.330184 3 C py
Vector 111 Occ=0.000000D+00 E= 6.126670D-01
MO Center= 8.6D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.013172 3 C s 284 19.293909 10 C px
255 16.683092 9 C px 167 -14.346660 6 C s
227 14.245903 8 C py 254 -11.943553 9 C s
283 11.510730 10 C s 168 -11.434132 6 C px
197 -9.272758 7 C px 140 -9.081175 5 C py
Vector 112 Occ=0.000000D+00 E= 6.188099D-01
MO Center= -7.0D-01, -5.9D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.419030 10 C s 168 11.848022 6 C px
227 -11.568384 8 C py 255 -9.670740 9 C px
225 8.770933 8 C s 197 8.421543 7 C px
256 -7.790118 9 C py 284 -6.668281 10 C px
167 6.581176 6 C s 22 5.676329 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.242813D-01
MO Center= 5.0D-01, -9.3D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.977791 8 C s 196 -9.173469 7 C s
51 8.542108 2 C s 22 -7.119749 1 Cl s
279 6.180642 10 C s 254 4.779440 9 C s
283 -4.595788 10 C s 76 -4.488966 3 C s
138 4.428054 5 C s 140 3.641680 5 C py
Vector 114 Occ=0.000000D+00 E= 6.399913D-01
MO Center= 7.0D-01, -1.7D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.623662 6 C px 283 -17.478244 10 C s
196 -16.391607 7 C s 227 -14.388053 8 C py
51 13.255714 2 C s 197 12.885906 7 C px
255 -11.792458 9 C px 284 -11.753785 10 C px
256 -11.631577 9 C py 225 11.136401 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477468D-01
MO Center= 1.3D+00, 4.6D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.757695 3 C s 283 13.145274 10 C s
284 13.161122 10 C px 254 -12.488139 9 C s
255 11.253779 9 C px 225 -11.064557 8 C s
139 10.235764 5 C px 196 10.191475 7 C s
168 -9.945475 6 C px 285 -9.550255 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487338D-01
MO Center= -5.3D-01, -1.2D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.891656 6 C s 168 12.220604 6 C px
197 9.845691 7 C px 225 -9.088429 8 C s
196 -8.979148 7 C s 284 -8.673151 10 C px
227 -8.250535 8 C py 139 -7.265752 5 C px
169 6.310437 6 C py 254 6.282812 9 C s
Vector 117 Occ=0.000000D+00 E= 6.612378D-01
MO Center= 8.6D-01, 5.9D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.416519 7 C s 254 -12.373767 9 C s
284 9.286619 10 C px 80 8.918532 3 C s
140 -7.681393 5 C py 225 -7.717799 8 C s
167 -7.558116 6 C s 221 -7.184722 8 C s
250 6.529357 9 C s 279 -6.202673 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742704D-01
MO Center= 7.9D-01, -3.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.290936 8 C s 254 7.629525 9 C s
47 7.552305 2 C s 22 -5.941166 1 Cl s
196 -5.673246 7 C s 139 -4.978042 5 C px
284 -4.391364 10 C px 227 4.099258 8 C py
51 -3.992169 2 C s 76 -3.891387 3 C s
Vector 119 Occ=0.000000D+00 E= 6.779754D-01
MO Center= 8.8D-01, 2.5D-01, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.449511 2 C s 168 16.797824 6 C px
196 -15.850838 7 C s 80 -15.055772 3 C s
254 14.447813 9 C s 284 -12.012943 10 C px
140 11.623157 5 C py 227 -11.129145 8 C py
197 11.022543 7 C px 255 -10.442358 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830141D-01
MO Center= 1.7D-01, 1.6D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.401143 5 C px 138 10.202424 5 C s
47 10.076158 2 C s 225 9.965665 8 C s
196 -9.502313 7 C s 51 8.939760 2 C s
254 -7.601758 9 C s 283 -6.665602 10 C s
80 6.593781 3 C s 169 5.928554 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881236D-01
MO Center= 4.4D-01, 3.8D-02, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.204588 2 C s 225 -15.187433 8 C s
284 11.433988 10 C px 139 10.897393 5 C px
80 9.393760 3 C s 81 9.227669 3 C px
283 8.674165 10 C s 256 8.393056 9 C py
167 -7.893793 6 C s 285 -7.190216 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039419D-01
MO Center= 1.1D+00, 2.7D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.404609 8 C s 196 -10.000466 7 C s
283 -6.522383 10 C s 284 -6.459437 10 C px
138 6.316796 5 C s 6 4.814872 1 Cl s
22 -3.315529 1 Cl s 250 2.822170 9 C s
256 -2.828700 9 C py 47 2.418721 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094427D-01
MO Center= -1.4D-01, -2.0D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.854459 9 C s 80 20.243371 3 C s
284 13.106428 10 C px 196 11.278622 7 C s
51 -8.806828 2 C s 225 -8.433493 8 C s
139 8.159645 5 C px 140 -8.047270 5 C py
255 7.161641 9 C px 6 6.345904 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200643D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.017776 8 C s 196 -10.064860 7 C s
284 -7.070751 10 C px 51 -6.163727 2 C s
283 -5.018288 10 C s 254 4.840666 9 C s
138 4.728726 5 C s 76 -3.498415 3 C s
80 -3.271299 3 C s 81 -3.229820 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251562D-01
MO Center= 8.5D-01, -2.9D-02, 6.9D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.338704 3 C s 80 -5.659997 3 C s
283 -5.095018 10 C s 255 -4.911630 9 C px
225 4.752132 8 C s 227 -4.675822 8 C py
279 4.325517 10 C s 284 -4.203186 10 C px
6 -4.134003 1 Cl s 256 -3.692657 9 C py
Vector 126 Occ=0.000000D+00 E= 7.287090D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.206290 8 C s 51 15.331881 2 C s
192 -9.636473 7 C s 255 9.329575 9 C px
82 8.415639 3 C py 81 8.282387 3 C px
76 -7.934994 3 C s 283 7.477381 10 C s
140 -6.661926 5 C py 227 6.273622 8 C py
Vector 127 Occ=0.000000D+00 E= 7.479749D-01
MO Center= 1.5D-01, -5.8D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.004988 2 C s 80 -16.818362 3 C s
284 -14.447684 10 C px 255 -13.275609 9 C px
76 -12.394039 3 C s 227 -11.438407 8 C py
168 10.631198 6 C px 254 9.883033 9 C s
140 8.988856 5 C py 197 8.787696 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565662D-01
MO Center= 7.6D-01, 5.6D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.310665 2 C s 168 10.500702 6 C px
80 10.396501 3 C s 196 -8.983319 7 C s
81 8.918289 3 C px 225 -8.960911 8 C s
279 8.002560 10 C s 254 -7.680832 9 C s
250 -7.567874 9 C s 169 7.412414 6 C py
Vector 129 Occ=0.000000D+00 E= 7.674399D-01
MO Center= 1.2D+00, 3.3D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.260092 2 C s 225 -14.857058 8 C s
196 13.829120 7 C s 227 -12.898963 8 C py
80 -12.410919 3 C s 167 11.284552 6 C s
138 -11.181362 5 C s 139 -10.935598 5 C px
255 -10.985887 9 C px 197 8.422566 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704671D-01
MO Center= 1.1D+00, 1.5D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.395056 3 C s 51 -16.854069 2 C s
284 9.761687 10 C px 254 -9.476639 9 C s
138 8.940033 5 C s 225 -7.120099 8 C s
256 6.979613 9 C py 285 -6.513499 10 C py
255 6.079065 9 C px 283 5.953573 10 C s
Vector 131 Occ=0.000000D+00 E= 7.798694D-01
MO Center= 6.2D-01, 9.4D-02, -9.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.565723 2 C s 139 15.362570 5 C px
80 14.569162 3 C s 254 -13.532323 9 C s
285 -9.843432 10 C py 163 8.943077 6 C s
81 8.257111 3 C px 167 -8.107407 6 C s
192 -7.524752 7 C s 196 -7.390026 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828702D-01
MO Center= 2.0D+00, 3.2D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.784671 8 C s 196 -18.591600 7 C s
51 -18.340404 2 C s 221 -16.024086 8 C s
284 -13.097937 10 C px 226 -11.118721 8 C px
138 10.868150 5 C s 283 -10.841717 10 C s
250 10.374717 9 C s 254 8.281942 9 C s
Vector 133 Occ=0.000000D+00 E= 7.927870D-01
MO Center= 1.6D+00, 6.3D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.504431 8 C s 254 -22.426179 9 C s
283 -22.526678 10 C s 221 -14.708259 8 C s
139 14.460400 5 C px 138 14.180968 5 C s
80 12.391895 3 C s 250 11.583191 9 C s
256 -10.833643 9 C py 227 -8.804952 8 C py
Vector 134 Occ=0.000000D+00 E= 8.005158D-01
MO Center= 1.0D+00, -6.9D-03, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.362714 7 C s 51 -17.655611 2 C s
139 -17.688899 5 C px 225 -16.184772 8 C s
138 -14.961049 5 C s 192 -12.530078 7 C s
168 -11.316322 6 C px 163 10.114013 6 C s
167 9.335905 6 C s 80 -8.721079 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102786D-01
MO Center= 3.3D-02, 1.9D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.954449 2 C s 138 -10.333222 5 C s
80 -10.242853 3 C s 196 8.640167 7 C s
22 -7.241955 1 Cl s 221 6.847482 8 C s
225 -6.018306 8 C s 192 -5.348053 7 C s
54 -4.912500 2 C pz 301 -4.364114 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120819D-01
MO Center= 8.1D-01, -8.7D-02, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.715962 2 C s 196 23.710296 7 C s
138 -13.749395 5 C s 254 -11.468734 9 C s
82 9.485786 3 C py 80 -9.194401 3 C s
167 -8.905329 6 C s 226 8.430307 8 C px
285 8.146907 10 C py 81 8.052635 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202590D-01
MO Center= 1.3D+00, 5.2D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.377566 9 C s 225 19.841884 8 C s
139 14.689266 5 C px 196 14.616434 7 C s
168 -14.161150 6 C px 140 -12.282038 5 C py
167 -12.099038 6 C s 256 -10.414263 9 C py
283 -10.049112 10 C s 250 9.039626 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281227D-01
MO Center= 1.5D+00, 1.3D+00, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.708297 8 C s 254 -16.964912 9 C s
139 12.102008 5 C px 80 11.785410 3 C s
168 -10.578671 6 C px 226 -10.410379 8 C px
283 -9.656363 10 C s 138 9.081687 5 C s
140 -8.333373 5 C py 169 7.729859 6 C py
Vector 139 Occ=0.000000D+00 E= 8.294272D-01
MO Center= 1.1D+00, 6.8D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.899074 8 C s 167 12.323131 6 C s
168 12.194176 6 C px 254 11.694910 9 C s
139 -10.071087 5 C px 192 -8.898981 7 C s
140 8.710243 5 C py 80 -8.263490 3 C s
284 -8.150814 10 C px 250 7.352825 9 C s
Vector 140 Occ=0.000000D+00 E= 8.421200D-01
MO Center= 7.5D-01, 8.5D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.935884 9 C s 80 -13.912381 3 C s
196 -13.085638 7 C s 139 -10.469599 5 C px
140 9.117599 5 C py 134 7.791153 5 C s
51 7.711627 2 C s 284 -7.201770 10 C px
168 6.310010 6 C px 221 -5.446229 8 C s
Vector 141 Occ=0.000000D+00 E= 8.522928D-01
MO Center= 5.1D-01, 2.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.544170 9 C s 225 -11.690310 8 C s
134 -11.145152 5 C s 256 9.713500 9 C py
283 9.371572 10 C s 76 9.217338 3 C s
196 -8.973102 7 C s 250 -8.212742 9 C s
51 7.817267 2 C s 227 5.866044 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543577D-01
MO Center= 9.6D-01, 3.2D-01, 4.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.975226 9 C s 76 -11.677015 3 C s
51 -9.642088 2 C s 196 -9.644339 7 C s
168 8.703925 6 C px 167 8.427544 6 C s
284 -8.452172 10 C px 279 -7.917994 10 C s
80 -6.879181 3 C s 134 6.081704 5 C s
Vector 143 Occ=0.000000D+00 E= 8.701252D-01
MO Center= 7.5D-01, 1.3D-01, -9.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.253767 5 C s 80 -6.908465 3 C s
192 -6.139794 7 C s 196 5.762983 7 C s
225 5.437153 8 C s 221 -4.910238 8 C s
138 -3.645981 5 C s 81 -3.561594 3 C px
281 -3.557538 10 C py 168 -3.530749 6 C px
Vector 144 Occ=0.000000D+00 E= 8.772587D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.470861 6 C s 51 8.063477 2 C s
196 -7.934962 7 C s 225 6.126269 8 C s
254 5.098442 9 C s 76 -5.018141 3 C s
279 -4.294750 10 C s 284 -3.917367 10 C px
82 3.897601 3 C py 167 -3.639729 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866465D-01
MO Center= 5.0D-01, 5.3D-01, -6.0D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.736271 3 C s 138 8.780240 5 C s
279 8.205455 10 C s 196 -7.210642 7 C s
254 -6.751832 9 C s 168 6.088089 6 C px
163 -5.995477 6 C s 197 5.699998 7 C px
225 -4.562163 8 C s 109 -4.220008 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101685D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.128316 3 C s 139 4.406588 5 C px
284 4.152789 10 C px 254 -3.999903 9 C s
192 3.401380 7 C s 255 3.008902 9 C px
6 -2.697585 1 Cl s 283 2.656858 10 C s
168 -2.627690 6 C px 225 -2.604191 8 C s
Vector 147 Occ=0.000000D+00 E= 9.224704D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.247754 6 C s 192 -15.861415 7 C s
279 15.046512 10 C s 250 -14.194992 9 C s
134 -13.380311 5 C s 221 12.587142 8 C s
227 8.400924 8 C py 254 7.859978 9 C s
255 6.733074 9 C px 225 -6.052234 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382696D-01
MO Center= 3.1D-01, 8.9D-02, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.934667 6 C s 192 -12.736165 7 C s
51 8.336447 2 C s 80 -7.414064 3 C s
227 -6.605077 8 C py 168 6.296262 6 C px
255 -6.052771 9 C px 134 -5.762312 5 C s
221 5.420878 8 C s 139 -5.363213 5 C px
Vector 149 Occ=0.000000D+00 E= 9.602977D-01
MO Center= 9.2D-01, 1.4D-01, -1.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.258155 5 C px 196 -11.039797 7 C s
51 10.777412 2 C s 80 9.893107 3 C s
47 -8.108169 2 C s 192 7.097825 7 C s
138 6.933681 5 C s 254 -5.740127 9 C s
168 5.581013 6 C px 81 5.236076 3 C px
Vector 150 Occ=0.000000D+00 E= 9.636953D-01
MO Center= 4.8D-01, -9.2D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.673228 8 C py 80 10.812320 3 C s
283 10.207476 10 C s 255 9.688713 9 C px
284 9.600819 10 C px 225 -7.570189 8 C s
51 -7.303289 2 C s 256 7.156817 9 C py
197 -6.761521 7 C px 167 -6.591430 6 C s
Vector 151 Occ=0.000000D+00 E= 9.730121D-01
MO Center= 9.4D-01, 7.3D-01, -9.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.974709 2 C s 168 -11.915231 6 C px
225 10.808430 8 C s 197 -9.913297 7 C px
227 9.545315 8 C py 167 -8.159256 6 C s
165 7.439775 6 C py 51 -6.664206 2 C s
80 -6.372822 3 C s 221 -5.907001 8 C s
Vector 152 Occ=0.000000D+00 E= 9.929509D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.487069 6 C px 283 -7.354893 10 C s
51 6.537132 2 C s 196 -6.445748 7 C s
227 -5.558489 8 C py 197 5.071387 7 C px
82 4.676349 3 C py 225 4.617723 8 C s
163 4.414052 6 C s 81 4.367506 3 C px
Vector 153 Occ=0.000000D+00 E= 1.010980D+00
MO Center= 5.9D-01, 6.4D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.507726 8 C s 134 4.636212 5 C s
196 3.474879 7 C s 168 -2.991212 6 C px
279 -2.763534 10 C s 80 -2.593933 3 C s
81 -2.313964 3 C px 283 -2.009182 10 C s
139 -1.958516 5 C px 51 -1.861470 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018515D+00
MO Center= 4.5D-01, 1.3D-01, 8.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.846373 5 C py 163 -10.684412 6 C s
284 9.917896 10 C px 167 -8.721275 6 C s
280 -8.726108 10 C px 168 -8.319669 6 C px
227 7.998453 8 C py 255 7.703352 9 C px
47 -7.552651 2 C s 80 7.349149 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035454D+00
MO Center= 6.1D-01, 3.5D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.315524 2 C s 192 -9.222729 7 C s
279 7.092417 10 C s 51 -6.231166 2 C s
250 -5.676276 9 C s 221 5.067175 8 C s
167 4.909151 6 C s 76 -4.865946 3 C s
284 -4.309594 10 C px 225 4.148329 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077704D+00
MO Center= 5.0D-01, -8.3D-03, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.380981 5 C s 76 -8.690823 3 C s
51 -5.443584 2 C s 225 4.603282 8 C s
254 4.409058 9 C s 284 -4.346626 10 C px
196 -4.125613 7 C s 77 -3.947102 3 C px
163 -3.787814 6 C s 279 -3.198960 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086081D+00
MO Center= 3.8D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.765543 5 C s 136 -8.262366 5 C py
78 7.605136 3 C py 254 7.048579 9 C s
109 -5.889587 4 O s 139 -5.622384 5 C px
163 5.467479 6 C s 168 -4.889362 6 C px
80 -4.190762 3 C s 227 4.148903 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133641D+00
MO Center= 1.1D+00, 3.7D-03, 8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.375597 9 C s 221 18.939954 8 C s
192 -18.379138 7 C s 134 -17.032505 5 C s
279 15.921707 10 C s 163 14.358299 6 C s
252 -9.671982 9 C py 222 -8.720221 8 C px
80 8.042282 3 C s 47 7.980198 2 C s
Vector 159 Occ=0.000000D+00 E= 1.149689D+00
MO Center= 8.7D-01, 3.0D-01, 1.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.643345 10 C s 250 -11.870470 9 C s
221 6.833748 8 C s 136 6.792592 5 C py
135 -6.016565 5 C px 281 5.812146 10 C py
168 4.882845 6 C px 163 -4.832869 6 C s
227 -4.796039 8 C py 197 4.757225 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153913D+00
MO Center= 1.2D-01, -7.6D-03, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.559526 5 C px 163 -6.327337 6 C s
77 5.835704 3 C px 76 5.426422 3 C s
168 -5.100439 6 C px 196 4.889165 7 C s
283 4.732551 10 C s 284 4.739447 10 C px
250 4.538001 9 C s 192 4.269947 7 C s
Vector 161 Occ=0.000000D+00 E= 1.168127D+00
MO Center= 4.8D-01, 1.4D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.044641 10 C s 250 -12.347700 9 C s
221 11.299542 8 C s 254 10.882409 9 C s
80 -8.710399 3 C s 192 -8.625629 7 C s
139 -8.228664 5 C px 281 8.155459 10 C py
136 7.508413 5 C py 135 -6.174959 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182105D+00
MO Center= 2.8D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.316967 3 C s 136 7.037530 5 C py
135 7.000043 5 C px 80 -6.918939 3 C s
134 -6.603627 5 C s 163 -6.418326 6 C s
279 6.296369 10 C s 221 5.661512 8 C s
196 4.997245 7 C s 225 4.845678 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194589D+00
MO Center= 7.6D-01, -6.2D-02, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.088293 9 C s 134 8.416425 5 C s
76 -7.745223 3 C s 139 -7.161302 5 C px
135 -6.137109 5 C px 80 -5.478396 3 C s
51 -5.353568 2 C s 283 4.490019 10 C s
279 4.321494 10 C s 82 -3.786811 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199094D+00
MO Center= 5.8D-01, 4.9D-01, 3.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.502816 10 C s 136 7.846765 5 C py
254 7.766312 9 C s 192 -7.491040 7 C s
138 -7.261812 5 C s 164 7.243268 6 C px
134 -7.048814 5 C s 139 -6.696855 5 C px
80 -6.356807 3 C s 135 -6.180535 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224919D+00
MO Center= 1.2D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.618632 9 C s 80 5.371051 3 C s
76 -4.358071 3 C s 225 -4.373236 8 C s
196 -4.201806 7 C s 136 -3.146579 5 C py
109 3.102973 4 O s 138 2.937642 5 C s
284 2.950723 10 C px 51 -2.776671 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235853D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.768966 6 C s 279 -4.781495 10 C s
80 -2.284666 3 C s 136 -2.223054 5 C py
82 2.210231 3 C py 81 2.082659 3 C px
51 2.035227 2 C s 192 -2.013309 7 C s
221 -1.959877 8 C s 281 -1.895706 10 C py
Vector 167 Occ=0.000000D+00 E= 1.242941D+00
MO Center= 3.0D-01, 4.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.601301 5 C s 163 -13.499537 6 C s
192 13.507253 7 C s 279 -11.307207 10 C s
250 10.615591 9 C s 135 9.364053 5 C px
221 -8.592353 8 C s 281 -7.683418 10 C py
252 6.169493 9 C py 164 -6.022653 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252062D+00
MO Center= 1.6D-01, 2.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.046700 6 C s 167 9.737434 6 C s
134 -9.683501 5 C s 51 -8.027678 2 C s
139 -7.972328 5 C px 221 7.515377 8 C s
47 -7.407987 2 C s 168 7.384633 6 C px
80 -6.542379 3 C s 254 6.465864 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263094D+00
MO Center= -5.2D-01, 3.7D-01, 5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.896611 5 C px 80 6.076291 3 C s
284 4.909945 10 C px 279 4.853831 10 C s
134 -4.824439 5 C s 250 -4.647241 9 C s
254 -4.558895 9 C s 167 -4.484894 6 C s
285 -4.157041 10 C py 255 3.841717 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277310D+00
MO Center= 6.3D-01, 3.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.094015 10 C s 76 -10.849519 3 C s
135 -10.614508 5 C px 51 -9.014384 2 C s
221 7.547215 8 C s 139 -6.959602 5 C px
254 6.644685 9 C s 77 -6.119824 3 C px
82 -5.728748 3 C py 167 5.290518 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289308D+00
MO Center= -7.9D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.269574 10 C s 134 -15.122684 5 C s
250 -12.090314 9 C s 221 9.842498 8 C s
163 9.212921 6 C s 192 -8.954351 7 C s
281 8.082736 10 C py 135 -8.031325 5 C px
196 6.700136 7 C s 251 5.319161 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297299D+00
MO Center= -1.0D+00, 3.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.754624 2 C s 105 -5.754085 4 O s
134 -5.445197 5 C s 51 -4.864526 2 C s
78 4.570465 3 C py 80 3.645780 3 C s
254 -3.175877 9 C s 192 -3.001557 7 C s
76 -2.958221 3 C s 6 -2.799139 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315143D+00
MO Center= 2.1D-01, 2.8D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.682462 2 C s 225 -10.268968 8 C s
47 9.778530 2 C s 279 -6.989600 10 C s
76 -6.387870 3 C s 81 5.918937 3 C px
136 -5.377192 5 C py 80 4.908500 3 C s
78 4.795840 3 C py 254 -4.351462 9 C s
Vector 174 Occ=0.000000D+00 E= 1.315677D+00
MO Center= 5.8D-01, 6.4D-01, 5.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.318981 9 C s 76 10.582286 3 C s
167 -9.111331 6 C s 51 8.768458 2 C s
279 8.661398 10 C s 284 7.700522 10 C px
196 7.558090 7 C s 134 -6.851402 5 C s
138 -6.581519 5 C s 227 6.111585 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335186D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.966225 10 C s 51 3.919131 2 C s
192 -3.826168 7 C s 80 -3.639488 3 C s
283 -3.035856 10 C s 196 -2.877205 7 C s
47 2.843429 2 C s 140 2.816383 5 C py
284 -2.827251 10 C px 168 2.770266 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347349D+00
MO Center= 8.9D-01, 1.2D+00, -4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.333339 7 C s 279 -10.532943 10 C s
76 8.777447 3 C s 164 -7.831279 6 C px
135 7.730486 5 C px 134 -6.959452 5 C s
225 -6.943206 8 C s 196 -6.666043 7 C s
80 6.482662 3 C s 163 -5.445795 6 C s
Vector 177 Occ=0.000000D+00 E= 1.358990D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.423699 5 C s 250 -8.295520 9 C s
227 6.745946 8 C py 167 -6.368978 6 C s
80 -6.147364 3 C s 197 -5.975892 7 C px
254 5.726917 9 C s 168 -5.697174 6 C px
223 -5.017956 8 C py 138 -4.719316 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365797D+00
MO Center= 5.7D-01, 3.8D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.383357 7 C s 279 -7.360490 10 C s
227 7.310593 8 C py 167 -7.122401 6 C s
251 -6.182112 9 C px 255 6.211262 9 C px
168 -5.657261 6 C px 223 -5.642923 8 C py
47 -5.251136 2 C s 105 4.798922 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384403D+00
MO Center= 2.5D-01, 5.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.897848 3 C s 51 -13.121380 2 C s
225 11.854608 8 C s 134 -11.274371 5 C s
135 9.825993 5 C px 168 -9.093271 6 C px
163 -8.812871 6 C s 77 8.101554 3 C px
221 6.331968 8 C s 192 -5.626476 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396412D+00
MO Center= -4.2D-01, 6.3D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.544894 2 C s 82 4.856213 3 C py
250 -4.775345 9 C s 280 4.716488 10 C px
163 4.655495 6 C s 78 4.149104 3 C py
135 -3.980272 5 C px 136 -3.940493 5 C py
221 3.446218 8 C s 134 3.393974 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401853D+00
MO Center= -2.4D-01, 6.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.347196 3 C s 254 6.056947 9 C s
196 -5.782459 7 C s 81 -5.580984 3 C px
136 -5.453564 5 C py 47 5.421299 2 C s
51 -5.433337 2 C s 167 5.235385 6 C s
163 4.542605 6 C s 78 4.008685 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419904D+00
MO Center= 3.8D-01, 8.6D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.984518 2 C s 192 -5.529596 7 C s
134 -5.250098 5 C s 77 3.131768 3 C px
135 2.929687 5 C px 225 2.823817 8 C s
138 2.641408 5 C s 283 -2.511455 10 C s
227 -2.468215 8 C py 254 -2.470311 9 C s
Vector 183 Occ=0.000000D+00 E= 1.439415D+00
MO Center= 1.1D+00, 7.8D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.623541 9 C s 280 -7.423739 10 C px
251 -6.294992 9 C px 196 5.254611 7 C s
279 -4.956261 10 C s 225 -4.651161 8 C s
136 4.099394 5 C py 138 -3.553563 5 C s
168 -3.410678 6 C px 283 3.280454 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456315D+00
MO Center= 6.7D-01, 4.0D-01, -3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.291264 5 C s 279 -10.387638 10 C s
163 -9.253674 6 C s 105 -8.979262 4 O s
76 8.413248 3 C s 168 -5.005002 6 C px
283 4.864806 10 C s 280 -4.709401 10 C px
80 -4.632185 3 C s 221 4.600093 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464671D+00
MO Center= -4.8D-02, -1.6D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.223111 3 C s 254 -7.897465 9 C s
250 7.451472 9 C s 284 7.288198 10 C px
192 6.257154 7 C s 280 -6.024550 10 C px
225 -5.611021 8 C s 255 5.455567 9 C px
139 5.057300 5 C px 283 4.955711 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470071D+00
MO Center= 1.0D+00, 1.6D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.547023 10 C s 134 -10.560435 5 C s
254 -8.299969 9 C s 225 6.986092 8 C s
80 6.672646 3 C s 139 6.224369 5 C px
163 -6.106967 6 C s 283 -5.410223 10 C s
192 4.910871 7 C s 138 4.693388 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485604D+00
MO Center= 9.8D-01, 5.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.884100 10 C s 225 7.298334 8 C s
250 -6.608281 9 C s 134 -6.294478 5 C s
136 5.210480 5 C py 283 -5.066856 10 C s
76 -4.736416 3 C s 256 -4.636563 9 C py
51 4.534680 2 C s 196 -4.295199 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498458D+00
MO Center= 1.1D+00, 1.2D-01, -8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.693594 7 C s 225 -7.491589 8 C s
76 6.871955 3 C s 250 -6.324464 9 C s
284 6.142596 10 C px 51 5.479751 2 C s
105 4.904741 4 O s 77 4.729753 3 C px
279 4.165338 10 C s 254 -4.107864 9 C s
Vector 189 Occ=0.000000D+00 E= 1.504905D+00
MO Center= 9.5D-01, -3.5D-01, -4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.227900 10 C s 250 -8.654856 9 C s
80 -7.356631 3 C s 134 -7.246847 5 C s
192 7.068851 7 C s 76 6.113353 3 C s
275 -4.717239 10 C s 254 4.487895 9 C s
138 -4.146999 5 C s 47 4.007695 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509382D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.610652 9 C s 192 -7.769199 7 C s
221 -6.215766 8 C s 223 5.314264 8 C py
252 4.194816 9 C py 279 4.201205 10 C s
134 3.386404 5 C s 196 3.173440 7 C s
227 -2.967426 8 C py 283 -2.639101 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516252D+00
MO Center= 1.2D+00, 1.6D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.211183 5 C s 250 -10.990539 9 C s
80 -9.596931 3 C s 139 -8.257715 5 C px
254 8.129215 9 C s 280 7.878947 10 C px
279 6.332269 10 C s 251 6.113116 9 C px
76 -4.677384 3 C s 285 4.643080 10 C py
Vector 192 Occ=0.000000D+00 E= 1.525524D+00
MO Center= 1.3D+00, 5.2D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.434278 9 C s 221 -11.738807 8 C s
163 10.269058 6 C s 252 8.152177 9 C py
136 -7.765045 5 C py 223 7.447871 8 C py
76 7.059762 3 C s 227 -7.087055 8 C py
283 -6.848257 10 C s 255 -6.706621 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545077D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.597150 8 C s 250 6.984391 9 C s
139 6.634964 5 C px 134 -6.313317 5 C s
167 -5.847464 6 C s 51 5.048014 2 C s
221 -4.903873 8 C s 227 3.896906 8 C py
223 -3.706894 8 C py 80 3.670914 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547253D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.355821 5 C s 192 -7.872735 7 C s
80 6.207100 3 C s 163 -6.018046 6 C s
255 5.910206 9 C px 225 -4.722099 8 C s
221 4.683167 8 C s 51 -4.304157 2 C s
283 4.129608 10 C s 222 -3.770495 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561996D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.378449 5 C py 163 -6.887434 6 C s
165 6.342385 6 C py 164 6.238791 6 C px
135 6.184926 5 C px 196 6.136643 7 C s
134 6.004518 5 C s 51 5.817279 2 C s
167 -5.843378 6 C s 105 5.652972 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574877D+00
MO Center= 1.3D+00, 3.5D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.837858 10 C s 221 6.695674 8 C s
136 6.554869 5 C py 192 -6.135926 7 C s
250 -5.716375 9 C s 252 -4.423893 9 C py
164 3.808082 6 C px 223 -3.654901 8 C py
281 3.430804 10 C py 255 3.246709 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581163D+00
MO Center= 1.3D+00, 5.5D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.553603 8 C s 80 -9.171329 3 C s
254 7.573804 9 C s 138 -6.874679 5 C s
169 -6.387336 6 C py 196 6.184266 7 C s
192 -5.247200 7 C s 197 -4.942029 7 C px
139 -4.892430 5 C px 285 4.586456 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599530D+00
MO Center= -4.8D-02, -2.1D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.274146 2 C s 283 -7.124370 10 C s
225 6.433803 8 C s 254 -6.414816 9 C s
196 6.015533 7 C s 250 -5.365251 9 C s
136 -5.329565 5 C py 280 5.103780 10 C px
227 -4.864231 8 C py 221 -4.777657 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626806D+00
MO Center= 1.3D-01, 4.4D-01, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.020544 5 C py 279 9.259840 10 C s
163 -8.175917 6 C s 192 7.386193 7 C s
281 6.865669 10 C py 168 -6.649811 6 C px
196 6.522359 7 C s 76 6.294013 3 C s
165 5.287599 6 C py 78 -4.602430 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635628D+00
MO Center= 1.1D+00, 4.5D-01, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.753748 7 C s 134 13.175126 5 C s
279 -11.437330 10 C s 163 -10.509410 6 C s
221 -10.060932 8 C s 250 9.916373 9 C s
47 -6.746208 2 C s 281 -4.894138 10 C py
222 4.520086 8 C px 252 4.442375 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656071D+00
MO Center= 9.2D-02, 5.9D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.080607 8 C s 47 8.880219 2 C s
163 -6.789991 6 C s 168 -6.507122 6 C px
51 -5.774531 2 C s 134 5.217560 5 C s
165 4.894456 6 C py 136 4.792459 5 C py
135 4.046849 5 C px 43 -4.002129 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675603D+00
MO Center= -1.9D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.795136 2 C s 80 -16.584483 3 C s
134 16.397935 5 C s 279 -15.215507 10 C s
254 11.777044 9 C s 76 -11.021909 3 C s
47 9.558506 2 C s 138 -8.433896 5 C s
163 -8.366895 6 C s 284 -7.078052 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688283D+00
MO Center= 1.4D+00, 4.0D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.434294 8 C s 196 -15.721794 7 C s
221 -11.795213 8 C s 138 8.258875 5 C s
192 7.966062 7 C s 283 -7.628796 10 C s
226 -7.175863 8 C px 134 -6.548510 5 C s
250 6.195367 9 C s 284 -5.721942 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695611D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.896659 8 C s 221 -17.427497 8 C s
192 16.203219 7 C s 250 14.682799 9 C s
196 -14.605320 7 C s 279 -12.597597 10 C s
138 11.044757 5 C s 283 -9.899238 10 C s
51 -9.235099 2 C s 163 -9.229576 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704146D+00
MO Center= 1.1D+00, 8.3D-01, 8.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.621271 9 C s 163 18.813832 6 C s
51 18.233244 2 C s 139 14.277899 5 C px
192 -12.413462 7 C s 196 11.542660 7 C s
225 10.873704 8 C s 140 -10.170843 5 C py
283 -9.766038 10 C s 167 -9.530332 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708700D+00
MO Center= 8.3D-01, -5.9D-01, 6.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.517725 7 C s 279 -16.866888 10 C s
51 -14.144640 2 C s 250 12.989847 9 C s
134 9.674432 5 C s 163 -8.336152 6 C s
254 -8.220158 9 C s 140 -7.719220 5 C py
168 -7.068485 6 C px 221 -6.031201 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746621D+00
MO Center= 8.3D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.869246 7 C s 76 7.825292 3 C s
134 -7.860189 5 C s 138 -6.837498 5 C s
47 -6.636252 2 C s 163 6.351024 6 C s
72 -4.313203 3 C s 225 -4.177005 8 C s
80 -4.050752 3 C s 105 4.054048 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779879D+00
MO Center= 6.5D-01, 5.1D-01, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.744244 2 C s 80 4.694696 3 C s
135 4.040246 5 C px 138 3.780564 5 C s
225 3.736555 8 C s 76 3.323703 3 C s
254 -2.817167 9 C s 285 -2.638196 10 C py
51 -2.580316 2 C s 78 2.524697 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815495D+00
MO Center= -7.2D-01, 3.3D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.927298 2 C s 51 -9.848324 2 C s
168 -7.290908 6 C px 135 5.834733 5 C px
77 5.756183 3 C px 80 5.090584 3 C s
134 -4.858591 5 C s 140 -4.688705 5 C py
225 4.601327 8 C s 255 4.528475 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852117D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.972594 6 C px 227 -8.384671 8 C py
167 7.752328 6 C s 197 7.292146 7 C px
134 -6.297053 5 C s 255 -5.785198 9 C px
51 5.283934 2 C s 165 -5.233148 6 C py
140 5.084152 5 C py 136 -5.053790 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870788D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.668555 5 C s 250 7.449295 9 C s
279 -7.222615 10 C s 163 -6.381298 6 C s
281 -5.038419 10 C py 76 -4.520309 3 C s
6 3.734986 1 Cl s 330 3.423221 14 H s
221 -3.051040 8 C s 168 2.771051 6 C px
Vector 212 Occ=0.000000D+00 E= 1.895043D+00
MO Center= 1.9D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.408337 1 Cl s 227 5.911531 8 C py
197 -4.586215 7 C px 283 4.588809 10 C s
255 4.472163 9 C px 47 -3.899310 2 C s
284 3.716170 10 C px 168 -3.682902 6 C px
167 -3.316553 6 C s 169 -3.248627 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919819D+00
MO Center= -7.4D-01, -1.3D-01, -7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.120210 1 Cl s 225 -4.385079 8 C s
47 -3.674569 2 C s 22 -3.413923 1 Cl s
37 -3.257496 1 Cl dzz 139 -3.163234 5 C px
32 -3.117017 1 Cl dxx 35 -3.109418 1 Cl dyy
135 -2.838662 5 C px 76 -2.460818 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947514D+00
MO Center= 4.6D-01, 6.8D-01, 2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.464079 6 C s 227 -4.162865 8 C py
197 3.989427 7 C px 284 -3.369686 10 C px
255 -3.288584 9 C px 283 -3.243844 10 C s
340 3.214660 15 H s 51 -3.176812 2 C s
169 3.167771 6 C py 138 2.972966 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970378D+00
MO Center= -5.9D-01, 4.1D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.197641 1 Cl s 279 7.186826 10 C s
250 -4.491523 9 C s 136 4.403391 5 C py
281 3.000017 10 C py 135 -2.797462 5 C px
47 -2.672683 2 C s 35 -2.224163 1 Cl dyy
254 2.227269 9 C s 22 -2.203735 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054023D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.979410 2 C s 6 -6.173889 1 Cl s
43 -4.596574 2 C s 90 3.851813 3 C dxx
105 -3.608797 4 O s 72 2.871260 3 C s
64 -2.793552 2 C dyy 148 -2.722655 5 C dxx
22 2.649972 1 Cl s 66 -2.657420 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127128D+00
MO Center= 2.3D+00, -2.1D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.206659 8 C s 223 -4.274656 8 C py
135 4.225580 5 C px 251 -3.946982 9 C px
280 -3.269201 10 C px 136 3.193477 5 C py
279 -3.177649 10 C s 294 3.180339 10 C dxy
252 -3.046693 9 C py 165 2.922837 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151289D+00
MO Center= 2.0D+00, 1.6D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.831908 9 C s 279 -4.847346 10 C s
265 4.301334 9 C dxy 294 3.685476 10 C dxy
51 3.576800 2 C s 236 3.587906 8 C dxy
223 3.058212 8 C py 254 2.413219 9 C s
136 -2.367897 5 C py 196 -2.264801 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188716D+00
MO Center= 6.0D-01, 1.2D+00, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.940312 7 C s 134 -3.177752 5 C s
207 -3.033765 7 C dxy 135 2.865469 5 C px
51 2.791150 2 C s 225 -2.587604 8 C s
151 -2.523607 5 C dyy 164 -2.496769 6 C px
238 -2.113542 8 C dyy 178 -2.049976 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.200934D+00
MO Center= 8.4D-01, 9.2D-01, -4.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.276195 8 C dyy 265 -4.637038 9 C dxy
207 4.010309 7 C dxy 279 4.019600 10 C s
178 3.924879 6 C dxy 294 -3.732174 10 C dxy
136 3.437230 5 C py 206 -3.279394 7 C dxx
130 -3.192877 5 C s 246 -3.088125 9 C s
Vector 221 Occ=0.000000D+00 E= 2.239863D+00
MO Center= 3.1D-01, 7.1D-01, 7.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.687684 3 C s 275 -5.389534 10 C s
134 -5.049627 5 C s 151 4.725394 5 C dyy
177 -4.515746 6 C dxx 149 -4.149684 5 C dxy
130 4.120308 5 C s 296 -3.596947 10 C dyy
196 -3.536605 7 C s 188 3.413714 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295211D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.685802 16 H s 149 4.287531 5 C dxy
91 4.010236 3 C dxy 246 4.025709 9 C s
293 -3.919061 10 C dxx 296 -3.930823 10 C dyy
76 3.575293 3 C s 148 3.558395 5 C dxx
275 -3.540873 10 C s 267 3.420308 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396557D+00
MO Center= 3.2D-01, 3.5D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.336808 10 C dxy 350 -6.340171 16 H s
178 -5.029007 6 C dxy 148 -4.947987 5 C dxx
254 -4.722070 9 C s 296 4.646084 10 C dyy
284 4.503042 10 C px 320 -4.159329 13 H s
225 -4.041161 8 C s 151 3.992931 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423566D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.645788 9 C s 51 -2.162561 2 C s
196 2.139038 7 C s 320 1.832491 13 H s
330 -1.823733 14 H s 235 1.809088 8 C dxx
77 -1.657945 3 C px 148 1.660473 5 C dxx
17 1.646497 1 Cl py 178 1.585160 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455750D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.402712 7 C s 225 -2.296246 8 C s
140 -2.190410 5 C py 47 2.160949 2 C s
284 2.106619 10 C px 255 2.082586 9 C px
178 -1.872645 6 C dxy 283 1.804471 10 C s
51 -1.757913 2 C s 320 -1.718214 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471457D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.668848 15 H s 265 10.040553 9 C dxy
350 -8.537128 16 H s 294 8.201509 10 C dxy
267 -7.930782 9 C dyy 250 6.780980 9 C s
296 6.721033 10 C dyy 330 -6.518501 14 H s
235 6.296874 8 C dxx 246 -6.194768 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517107D+00
MO Center= -2.2D+00, -1.5D+00, -4.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.502719 3 C s 51 5.384688 2 C s
134 3.934391 5 C s 225 -2.944332 8 C s
81 2.454663 3 C px 47 2.202100 2 C s
168 2.095537 6 C px 82 2.064674 3 C py
196 -1.719877 7 C s 139 1.618247 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552446D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.722684 3 C s 284 6.483263 10 C px
283 4.448322 10 C s 225 -4.413251 8 C s
254 -4.389406 9 C s 168 -4.264373 6 C px
279 4.066645 10 C s 255 4.035954 9 C px
196 3.771128 7 C s 47 -3.682280 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564613D+00
MO Center= -2.1D+00, -1.6D+00, -5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.910511 2 C s 50 -1.720478 2 C pz
151 1.479167 5 C dyy 265 1.408027 9 C dxy
294 1.294913 10 C dxy 16 -1.247213 1 Cl px
105 1.223545 4 O s 78 1.208968 3 C py
17 -1.163019 1 Cl py 93 -1.163104 3 C dyy
Vector 230 Occ=0.000000D+00 E= 2.636263D+00
MO Center= -1.6D+00, -5.0D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.386103 2 C s 149 -3.692845 5 C dxy
250 -3.195483 9 C s 196 -3.174889 7 C s
91 -3.085213 3 C dxy 81 2.979317 3 C px
82 2.964044 3 C py 134 2.504070 5 C s
296 -2.480533 10 C dyy 168 2.361546 6 C px
Vector 231 Occ=0.000000D+00 E= 2.647552D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.708174 3 C s 51 -3.923833 2 C s
284 3.941620 10 C px 105 3.841187 4 O s
254 -3.815796 9 C s 255 3.511331 9 C px
285 -3.103736 10 C py 227 2.662963 8 C py
283 2.655974 10 C s 78 -2.584589 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675401D+00
MO Center= -1.5D+00, -3.5D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.138915 10 C s 196 4.237412 7 C s
149 -4.008544 5 C dxy 51 3.593215 2 C s
91 -3.585907 3 C dxy 138 -3.466014 5 C s
296 -3.361571 10 C dyy 250 -3.305621 9 C s
350 3.290508 16 H s 275 -3.250109 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732471D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604972 4 O s 78 -5.646953 3 C py
107 -4.475780 4 O py 47 -4.395405 2 C s
134 -4.388297 5 C s 51 -3.979724 2 C s
91 3.667897 3 C dxy 109 3.615638 4 O s
77 3.357540 3 C px 72 -3.144672 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801765D+00
MO Center= -1.1D+00, -8.4D-01, 8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.996231 1 Cl s 105 -3.235945 4 O s
225 2.750961 8 C s 51 -2.706111 2 C s
134 2.565210 5 C s 196 -2.043465 7 C s
279 -1.605056 10 C s 78 1.573202 3 C py
22 1.488267 1 Cl s 138 1.427691 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819339D+00
MO Center= 8.7D-01, -7.0D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.147663 1 Cl s 51 -3.147052 2 C s
80 2.590429 3 C s 138 2.188212 5 C s
250 2.064180 9 C s 139 2.005092 5 C px
47 -1.925127 2 C s 254 -1.861511 9 C s
196 -1.761993 7 C s 279 -1.651669 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916305D+00
MO Center= -1.9D-01, -4.0D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.988085 3 C s 47 3.051595 2 C s
300 -2.843162 11 H s 196 -2.677014 7 C s
285 -2.552735 10 C py 76 -2.277801 3 C s
256 2.179904 9 C py 284 2.037035 10 C px
51 -1.860777 2 C s 138 1.856182 5 C s
Vector 237 Occ=0.000000D+00 E= 2.964934D+00
MO Center= 2.2D+00, 2.4D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.149790 8 C pz 279 0.968922 10 C s
216 -0.878956 8 C pz 196 -0.859094 7 C s
352 -0.855044 16 H s 302 0.840181 11 H s
76 -0.824353 3 C s 278 -0.762825 10 C pz
135 -0.748470 5 C px 168 0.700352 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972428D+00
MO Center= 1.9D+00, 5.5D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.383405 2 C s 139 2.654221 5 C px
254 -2.495077 9 C s 82 2.080531 3 C py
81 1.732808 3 C px 279 -1.676446 10 C s
283 -1.652188 10 C s 135 1.386013 5 C px
83 -1.359955 3 C pz 227 -1.311847 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986692D+00
MO Center= -2.1D-01, -3.8D-01, 5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.239967 9 C s 51 4.080486 2 C s
310 3.944850 12 H s 80 -3.439340 3 C s
340 3.329614 15 H s 134 2.689667 5 C s
77 -2.537715 3 C px 284 -2.229619 10 C px
48 2.116444 2 C px 135 -2.096804 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011706D+00
MO Center= 1.8D+00, 6.6D-02, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.870730 2 C s 254 -3.729994 9 C s
340 -3.132712 15 H s 330 -2.603047 14 H s
310 2.483610 12 H s 196 2.382691 7 C s
139 2.324769 5 C px 250 -2.027060 9 C s
252 -1.983518 9 C py 167 -1.728285 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034782D+00
MO Center= 6.9D-01, 2.4D-01, 9.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.003758 2 C s 310 -2.507763 12 H s
81 1.955421 3 C px 139 1.608604 5 C px
163 1.531659 6 C s 43 1.393958 2 C s
135 -1.390609 5 C px 168 1.364055 6 C px
254 -1.204366 9 C s 83 -1.193164 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060667D+00
MO Center= 9.9D-02, -2.0D-01, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.187503 2 C s 300 -3.893616 11 H s
76 -3.281588 3 C s 78 2.566032 3 C py
163 2.391729 6 C s 135 -2.133573 5 C px
48 1.819858 2 C px 350 1.748819 16 H s
136 -1.486702 5 C py 77 -1.446326 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091834D+00
MO Center= -9.0D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.620282 2 C s 279 2.485384 10 C s
47 -2.295316 2 C s 196 -2.073403 7 C s
134 -1.888779 5 C s 76 1.750227 3 C s
250 -1.750693 9 C s 78 -1.612060 3 C py
310 1.523804 12 H s 254 1.184187 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134419D+00
MO Center= 6.7D-01, 9.6D-01, 1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.822311 13 H s 350 -4.199082 16 H s
163 3.859831 6 C s 281 -3.351499 10 C py
159 -3.217709 6 C s 279 -3.135986 10 C s
196 3.066851 7 C s 250 3.043388 9 C s
165 -2.725020 6 C py 192 -2.522025 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149764D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.628428 14 H s 134 3.606264 5 C s
225 3.370738 8 C s 283 -3.185089 10 C s
51 3.167435 2 C s 76 -3.001205 3 C s
222 -3.006575 8 C px 163 -2.618569 6 C s
47 2.564442 2 C s 221 2.356084 8 C s
Vector 246 Occ=0.000000D+00 E= 3.195978D+00
MO Center= 1.2D+00, 1.2D-02, -8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.061911 2 C s 167 -3.875501 6 C s
135 3.725937 5 C px 47 3.554675 2 C s
221 3.479221 8 C s 254 -3.436153 9 C s
139 3.411676 5 C px 196 3.179979 7 C s
279 -3.192181 10 C s 168 -3.067800 6 C px
Vector 247 Occ=0.000000D+00 E= 3.228302D+00
MO Center= 4.6D-01, 3.1D-01, 8.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.572024 3 C s 225 2.479815 8 C s
284 -2.424661 10 C px 167 1.877633 6 C s
81 -1.840967 3 C px 283 -1.788650 10 C s
149 1.649599 5 C dxy 227 -1.594630 8 C py
255 -1.526283 9 C px 80 -1.507844 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248115D+00
MO Center= 1.2D+00, 2.4D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.996778 2 C s 47 1.819338 2 C s
300 -1.630169 11 H s 284 -1.478644 10 C px
221 1.432586 8 C s 196 -1.401135 7 C s
168 1.240349 6 C px 80 -1.172565 3 C s
197 1.068831 7 C px 255 -1.004813 9 C px
Vector 249 Occ=0.000000D+00 E= 3.271050D+00
MO Center= 6.8D-01, 6.3D-01, 6.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.508714 6 C s 168 3.187322 6 C px
196 -3.076552 7 C s 254 2.901399 9 C s
105 -2.636948 4 O s 284 -2.592233 10 C px
140 2.322679 5 C py 350 -2.116795 16 H s
296 1.914338 10 C dyy 255 -1.873124 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279915D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.314353 6 C px 196 -2.191123 7 C s
51 1.772104 2 C s 254 1.596112 9 C s
140 1.336012 5 C py 167 1.293713 6 C s
284 -1.197469 10 C px 197 1.165768 7 C px
300 -1.062238 11 H s 255 -1.046697 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303410D+00
MO Center= 4.6D-02, 7.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.369491 4 O s 80 2.706629 3 C s
167 -2.686451 6 C s 254 -2.419247 9 C s
279 2.429452 10 C s 140 -2.312500 5 C py
168 -2.294518 6 C px 221 2.203708 8 C s
109 -2.045917 4 O s 250 -2.010250 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336344D+00
MO Center= -4.1D-01, -1.2D-01, 5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.782341 2 C s 310 2.648352 12 H s
51 2.621668 2 C s 48 2.281598 2 C px
225 2.253349 8 C s 139 2.087510 5 C px
167 -1.972784 6 C s 300 -1.702059 11 H s
82 1.596172 3 C py 254 -1.545321 9 C s
Vector 253 Occ=0.000000D+00 E= 3.340172D+00
MO Center= 2.1D-01, 3.7D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.060163 4 O s 80 5.722936 3 C s
134 -3.275065 5 C s 284 3.006323 10 C px
254 -2.796020 9 C s 250 2.692628 9 C s
225 -2.619503 8 C s 47 -2.471669 2 C s
78 -2.222733 3 C py 255 2.207083 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364813D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.327606 4 O s 51 4.489219 2 C s
134 3.861718 5 C s 279 -3.689738 10 C s
80 3.397536 3 C s 221 -2.994005 8 C s
163 -2.453836 6 C s 252 2.418075 9 C py
250 2.382431 9 C s 281 -2.298800 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383814D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.803067 5 C s 221 -6.565575 8 C s
279 -6.309500 10 C s 250 6.050199 9 C s
225 4.807625 8 C s 163 -4.671320 6 C s
281 -4.155364 10 C py 252 3.633349 9 C py
283 -3.280462 10 C s 135 3.133530 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419403D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.422718 9 C s 105 -3.265867 4 O s
320 2.307279 13 H s 47 2.213853 2 C s
164 2.207468 6 C px 78 2.141780 3 C py
280 -2.013617 10 C px 300 -1.901090 11 H s
279 -1.888864 10 C s 169 -1.762093 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437655D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.553594 5 C s 300 -3.149032 11 H s
47 -2.966041 2 C s 43 2.490485 2 C s
225 2.215445 8 C s 51 -2.065554 2 C s
62 -1.919327 2 C dxy 105 -1.888818 4 O s
310 -1.725927 12 H s 281 -1.714769 10 C py
Vector 258 Occ=0.000000D+00 E= 3.462759D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.130564 9 C s 76 -2.308855 3 C s
80 -1.820623 3 C s 134 1.822906 5 C s
283 -1.533563 10 C s 285 1.443597 10 C py
139 -1.369149 5 C px 256 -1.286219 9 C py
246 -1.276860 9 C s 284 -1.218324 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467618D+00
MO Center= 1.8D+00, 1.5D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.485838 9 C s 196 2.173159 7 C s
139 -1.898183 5 C px 80 -1.837394 3 C s
135 -1.774861 5 C px 246 -1.743665 9 C s
138 -1.705761 5 C s 136 1.528869 5 C py
330 -1.398483 14 H s 76 -1.383936 3 C s
Vector 260 Occ=0.000000D+00 E= 3.484006D+00
MO Center= 1.1D+00, 2.0D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.910771 5 C px 255 1.833322 9 C px
167 -1.618915 6 C s 139 1.558444 5 C px
226 -1.526532 8 C px 196 -1.456985 7 C s
264 1.365602 9 C dxx 80 1.346446 3 C s
281 -1.352123 10 C py 227 1.301742 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489819D+00
MO Center= 1.1D+00, 4.6D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.678726 8 C s 51 2.365609 2 C s
134 -2.338684 5 C s 105 -1.739792 4 O s
225 -1.636625 8 C s 340 -1.486588 15 H s
47 1.365195 2 C s 78 1.221729 3 C py
279 1.154319 10 C s 22 -1.061430 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499605D+00
MO Center= -6.7D-01, -5.0D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.086807 5 C s 51 -3.365443 2 C s
250 3.379536 9 C s 76 2.563835 3 C s
105 -2.472494 4 O s 135 2.435647 5 C px
225 2.432832 8 C s 163 -2.390159 6 C s
279 -2.252673 10 C s 281 -2.148721 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510010D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.119721 9 C s 51 2.292227 2 C s
47 2.129883 2 C s 76 -2.001906 3 C s
251 -1.639909 9 C px 330 -1.557191 14 H s
80 -1.543905 3 C s 164 1.448636 6 C px
246 -1.450064 9 C s 222 1.372318 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541605D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.218232 9 C s 163 -2.450145 6 C s
76 2.423023 3 C s 80 -2.376344 3 C s
225 2.093571 8 C s 284 -1.973367 10 C px
105 -1.909024 4 O s 279 -1.817518 10 C s
280 -1.552703 10 C px 136 1.269379 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558679D+00
MO Center= 1.2D+00, 4.2D-01, -8.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.629147 6 C s 250 -3.922125 9 C s
279 3.500201 10 C s 138 -2.851579 5 C s
281 2.532162 10 C py 225 -2.388270 8 C s
135 -2.227382 5 C px 192 -2.049596 7 C s
196 1.946601 7 C s 254 1.860696 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561251D+00
MO Center= 6.0D-01, 2.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.289424 5 C s 80 2.158269 3 C s
279 -2.164677 10 C s 78 2.142465 3 C py
76 -2.110786 3 C s 281 -1.978457 10 C py
136 -1.864745 5 C py 254 -1.603318 9 C s
285 -1.533455 10 C py 47 1.445026 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586782D+00
MO Center= 1.2D-01, 3.5D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.018083 5 C s 51 2.589012 2 C s
78 2.117504 3 C py 136 -1.726422 5 C py
275 -1.696034 10 C s 192 -1.584916 7 C s
350 1.337660 16 H s 76 -1.324592 3 C s
296 -1.324565 10 C dyy 62 1.279235 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599154D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.877891 8 C s 134 3.698192 5 C s
221 -3.559295 8 C s 279 3.570958 10 C s
192 -2.671291 7 C s 256 2.662636 9 C py
252 2.277826 9 C py 149 -2.092194 5 C dxy
285 -2.021835 10 C py 164 1.908876 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619978D+00
MO Center= 9.0D-01, 2.2D-01, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.448609 10 C s 134 -5.773955 5 C s
250 -4.933700 9 C s 275 -3.275230 10 C s
281 3.235042 10 C py 221 2.986209 8 C s
136 2.620805 5 C py 252 -2.468366 9 C py
340 -2.253777 15 H s 246 2.134720 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647649D+00
MO Center= 1.2D+00, 4.6D-01, -9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.078147 3 C s 221 5.999829 8 C s
192 -4.843618 7 C s 168 -4.060458 6 C px
254 -3.974037 9 C s 340 -3.534101 15 H s
135 3.448499 5 C px 252 -3.406097 9 C py
136 3.379566 5 C py 139 3.078529 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659226D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.519718 2 C s 250 -1.437416 9 C s
79 -1.330152 3 C pz 94 1.307462 3 C dyz
167 -1.304699 6 C s 49 1.235254 2 C py
310 -1.186889 12 H s 81 1.152868 3 C px
284 1.156701 10 C px 64 1.137754 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663940D+00
MO Center= 4.6D-01, 2.0D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.540860 10 C s 134 -4.170607 5 C s
250 -3.831382 9 C s 105 3.394758 4 O s
221 3.410648 8 C s 136 3.028861 5 C py
192 -2.895380 7 C s 254 -2.887720 9 C s
78 -2.608067 3 C py 139 2.393666 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671399D+00
MO Center= -2.8D-01, -2.6D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.740952 9 C s 47 -5.867618 2 C s
279 -5.367983 10 C s 221 -4.255059 8 C s
51 4.162096 2 C s 192 4.148931 7 C s
80 -3.609634 3 C s 134 3.601787 5 C s
254 3.102287 9 C s 196 -2.894389 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678111D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.400893 9 C s 134 -5.289160 5 C s
80 5.025747 3 C s 139 4.186480 5 C px
138 3.319794 5 C s 225 3.232331 8 C s
163 2.765913 6 C s 192 -2.589065 7 C s
283 -2.573868 10 C s 265 2.078840 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.694826D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.210880 3 C s 250 5.125896 9 C s
279 -4.186182 10 C s 135 4.072755 5 C px
221 -3.401915 8 C s 163 -3.015636 6 C s
51 -2.743254 2 C s 280 -2.754478 10 C px
251 -2.100934 9 C px 77 1.809694 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731077D+00
MO Center= 1.5D+00, 7.8D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.204560 10 C s 47 -3.705834 2 C s
136 3.033764 5 C py 80 -2.977254 3 C s
78 -2.610326 3 C py 134 -2.489499 5 C s
138 -2.441174 5 C s 192 -2.319470 7 C s
281 1.839238 10 C py 135 -1.826736 5 C px
Vector 277 Occ=0.000000D+00 E= 3.735127D+00
MO Center= 1.0D+00, 5.1D-02, 6.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.428068 10 C s 136 5.037126 5 C py
134 -3.677084 5 C s 78 -3.294001 3 C py
105 2.868131 4 O s 47 -2.559659 2 C s
149 -2.307826 5 C dxy 163 -2.287245 6 C s
294 -1.685496 10 C dxy 91 -1.600349 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750965D+00
MO Center= 1.1D+00, 2.1D-01, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -1.643944 9 C s 279 -1.603086 10 C s
136 -1.593850 5 C py 80 1.518559 3 C s
310 1.482113 12 H s 134 -1.440612 5 C s
139 1.384586 5 C px 44 1.201272 2 C px
300 -1.092530 11 H s 91 1.044241 3 C dxy
Vector 279 Occ=0.000000D+00 E= 3.769624D+00
MO Center= 3.9D-01, 1.3D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.062971 10 C s 250 -4.596823 9 C s
51 4.122019 2 C s 192 -4.114768 7 C s
136 3.486707 5 C py 138 -3.447507 5 C s
135 -3.168714 5 C px 196 2.995565 7 C s
80 -2.841629 3 C s 281 2.741795 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774085D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.983791 6 C s 192 -3.241105 7 C s
136 -2.181135 5 C py 221 1.977089 8 C s
134 -1.724134 5 C s 250 -1.349965 9 C s
94 -1.292193 3 C dyz 51 1.254674 2 C s
76 1.217087 3 C s 152 1.101445 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806223D+00
MO Center= 1.2D+00, 8.8D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.478051 7 C s 254 -3.644999 9 C s
196 3.002218 7 C s 221 -2.413587 8 C s
77 -2.348260 3 C px 163 -2.222655 6 C s
267 2.068974 9 C dyy 340 -2.074260 15 H s
227 -1.925276 8 C py 135 -1.914361 5 C px
Vector 282 Occ=0.000000D+00 E= 3.818422D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.363382 7 C s 221 -4.135808 8 C s
279 -3.406913 10 C s 227 -2.948690 8 C py
250 2.953985 9 C s 255 -2.548376 9 C px
136 -2.516479 5 C py 196 2.478295 7 C s
76 -2.427666 3 C s 222 2.355480 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825831D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.444084 6 C s 192 -7.198930 7 C s
250 -5.825065 9 C s 134 -5.631467 5 C s
221 4.786311 8 C s 136 -4.193887 5 C py
279 3.568775 10 C s 165 -3.401248 6 C py
135 -3.380789 5 C px 254 2.756053 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848294D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.935921 5 C s 192 6.647130 7 C s
221 -5.404953 8 C s 163 -5.138135 6 C s
227 3.686610 8 C py 279 -3.599288 10 C s
194 -3.072982 7 C py 223 -2.996990 8 C py
281 -2.991231 10 C py 168 -2.699221 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868789D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.290892 7 C s 163 -9.363400 6 C s
279 -9.354085 10 C s 221 -8.416301 8 C s
134 8.022511 5 C s 250 7.195202 9 C s
135 6.062681 5 C px 281 -4.321102 10 C py
194 -3.617079 7 C py 222 3.286277 8 C px
Vector 286 Occ=0.000000D+00 E= 3.875107D+00
MO Center= 2.9D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.631352 7 C s 279 -8.280594 10 C s
51 7.317463 2 C s 250 6.727050 9 C s
225 -5.538434 8 C s 221 -5.444378 8 C s
163 -5.075251 6 C s 134 4.368656 5 C s
135 3.948723 5 C px 164 -3.367411 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915729D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.472558 3 C s 221 -4.482860 8 C s
135 4.150573 5 C px 254 -3.899783 9 C s
192 3.713495 7 C s 250 3.499425 9 C s
163 -3.061534 6 C s 279 -2.958479 10 C s
275 2.929722 10 C s 77 2.842186 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928267D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.611271 8 C s 163 -3.468578 6 C s
135 3.403119 5 C px 196 3.000742 7 C s
51 2.969433 2 C s 192 2.957611 7 C s
254 -2.802407 9 C s 76 2.729952 3 C s
279 -2.736222 10 C s 250 2.582667 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950959D+00
MO Center= 9.7D-01, 5.4D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.141528 7 C s 163 -4.090602 6 C s
192 3.030725 7 C s 254 -3.044119 9 C s
76 2.712352 3 C s 47 -2.396922 2 C s
225 -2.157167 8 C s 236 -2.128159 8 C dxy
340 2.037051 15 H s 105 2.016752 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000886D+00
MO Center= 6.5D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.631817 10 C dyy 350 -4.175244 16 H s
135 -3.759031 5 C px 149 3.206033 5 C dxy
225 -3.123629 8 C s 51 -3.049444 2 C s
340 2.818534 15 H s 265 2.696541 9 C dxy
91 2.675055 3 C dxy 267 -2.458599 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019750D+00
MO Center= 9.4D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.982442 8 C s 196 3.972738 7 C s
265 3.989904 9 C dxy 168 -3.949368 6 C px
279 -3.756230 10 C s 294 3.712598 10 C dxy
135 3.560259 5 C px 350 -3.532923 16 H s
340 3.300799 15 H s 134 2.919713 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056233D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.402692 3 C px 105 2.242627 4 O s
254 -2.213052 9 C s 167 -2.031894 6 C s
80 1.980417 3 C s 139 1.982278 5 C px
135 1.964442 5 C px 255 1.568841 9 C px
284 1.563989 10 C px 81 1.455912 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102728D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.813778 3 C s 192 2.973663 7 C s
294 -2.812244 10 C dxy 265 -2.179748 9 C dxy
51 -1.862404 2 C s 138 1.814276 5 C s
284 1.820038 10 C px 151 -1.802269 5 C dyy
163 -1.794647 6 C s 221 -1.779995 8 C s
Vector 294 Occ=0.000000D+00 E= 4.117029D+00
MO Center= 1.1D+00, 2.0D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.318576 9 C dxy 196 3.146654 7 C s
168 -2.534143 6 C px 254 -2.512935 9 C s
294 2.521605 10 C dxy 167 -2.282818 6 C s
284 2.144250 10 C px 178 -2.053774 6 C dxy
340 1.874175 15 H s 140 -1.847896 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124833D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.462170 8 C py 168 -3.937006 6 C px
283 3.933195 10 C s 136 3.682842 5 C py
294 -3.524698 10 C dxy 149 3.328936 5 C dxy
197 -3.305571 7 C px 255 3.294917 9 C px
284 3.083006 10 C px 51 -3.046883 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149885D+00
MO Center= 6.6D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.447056 9 C s 80 3.365837 3 C s
134 -2.991888 5 C s 76 2.836168 3 C s
51 -2.713890 2 C s 138 1.614808 5 C s
77 1.571981 3 C px 265 1.468426 9 C dxy
140 -1.439572 5 C py 284 1.373439 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158822D+00
MO Center= 2.0D+00, -4.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.783098 3 C s 76 1.728044 3 C s
254 -1.527319 9 C s 250 1.255658 9 C s
192 1.235139 7 C s 134 -1.198001 5 C s
51 -1.180956 2 C s 284 1.050968 10 C px
225 -1.008395 8 C s 163 -0.789977 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170912D+00
MO Center= 1.0D+00, 1.8D+00, 3.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.889138 3 C s 254 -1.825348 9 C s
192 1.336362 7 C s 168 -1.316338 6 C px
76 1.309558 3 C s 221 -1.306180 8 C s
51 -1.267989 2 C s 139 1.249380 5 C px
135 1.069361 5 C px 225 1.066325 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190408D+00
MO Center= -5.2D-01, -1.0D-01, 7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.687481 5 C s 279 -5.775259 10 C s
51 4.555184 2 C s 76 -3.867262 3 C s
163 -2.623405 6 C s 281 -2.329693 10 C py
275 2.262311 10 C s 192 2.168229 7 C s
130 -2.056702 5 C s 221 -1.761575 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222458D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.430629 5 C s 279 -3.393345 10 C s
76 -2.602223 3 C s 192 2.356879 7 C s
275 1.904719 10 C s 130 -1.767363 5 C s
221 -1.719701 8 C s 91 1.609387 3 C dxy
250 1.576838 9 C s 136 -1.451214 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235063D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.893440 2 C s 196 -3.742458 7 C s
221 -3.696817 8 C s 330 -3.609725 14 H s
235 3.499965 8 C dxx 217 3.146735 8 C s
149 -2.492369 5 C dxy 279 2.504073 10 C s
225 2.165417 8 C s 267 -2.025732 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245889D+00
MO Center= 6.7D-01, -9.7D-02, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.140557 8 C s 192 4.813677 7 C s
250 4.334465 9 C s 225 3.737743 8 C s
340 3.621688 15 H s 246 -3.488203 9 C s
267 -3.146744 9 C dyy 51 -2.996972 2 C s
279 -2.821712 10 C s 217 2.512542 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249036D+00
MO Center= 1.1D+00, 4.9D-01, -3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.514208 6 C s 149 3.251159 5 C dxy
254 -2.919286 9 C s 265 -2.599462 9 C dxy
178 2.582633 6 C dxy 80 2.506216 3 C s
320 2.489907 13 H s 136 -2.463021 5 C py
134 -2.432519 5 C s 180 -2.171747 6 C dyy
Vector 304 Occ=0.000000D+00 E= 4.272663D+00
MO Center= 7.0D-01, 8.1D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.462814 13 H s 163 3.073710 6 C s
180 -2.721662 6 C dyy 159 -2.653162 6 C s
148 2.525702 5 C dxx 76 -2.486167 3 C s
51 2.467224 2 C s 178 2.443421 6 C dxy
47 2.409336 2 C s 265 2.198924 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.290951D+00
MO Center= 9.0D-01, 1.8D-01, 5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.478962 10 C s 134 7.990034 5 C s
250 6.052887 9 C s 163 -3.672882 6 C s
51 -3.602426 2 C s 130 -3.351388 5 C s
139 -2.959160 5 C px 296 2.800623 10 C dyy
148 -2.762154 5 C dxx 221 -2.600984 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332603D+00
MO Center= -9.0D-02, -5.1D-01, 6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.346159 10 C s 250 -3.921519 9 C s
47 2.694914 2 C s 221 2.611813 8 C s
51 2.552786 2 C s 254 2.469530 9 C s
275 -2.173788 10 C s 296 -2.129506 10 C dyy
225 -2.102688 8 C s 192 -2.068996 7 C s
Vector 307 Occ=0.000000D+00 E= 4.350398D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.074718 9 C s 279 -5.922187 10 C s
192 3.586613 7 C s 196 -3.394502 7 C s
148 3.220868 5 C dxx 221 -2.889100 8 C s
164 -2.804287 6 C px 320 2.546298 13 H s
168 2.503384 6 C px 251 -2.497162 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368047D+00
MO Center= 9.8D-01, 1.9D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.486608 8 C s 250 6.016494 9 C s
279 -5.034954 10 C s 196 -4.856328 7 C s
350 -4.680680 16 H s 192 4.648147 7 C s
275 4.191416 10 C s 296 3.851623 10 C dyy
159 3.693350 6 C s 246 -3.689453 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423270D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.457418 8 C s 250 -4.795217 9 C s
223 -4.518249 8 C py 252 -4.214543 9 C py
283 3.057035 10 C s 225 -2.978237 8 C s
227 2.979539 8 C py 265 2.972890 9 C dxy
281 2.942934 10 C py 255 2.880102 9 C px
Vector 310 Occ=0.000000D+00 E= 4.486968D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.696454 9 C s 196 3.600537 7 C s
246 -3.366201 9 C s 238 2.826465 8 C dyy
275 2.827015 10 C s 264 -2.705902 9 C dxx
134 -2.635434 5 C s 254 -2.619812 9 C s
280 -2.506729 10 C px 217 2.314300 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520380D+00
MO Center= 1.4D+00, 5.1D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.166565 5 C py 280 -6.035440 10 C px
223 -4.986898 8 C py 227 4.964527 8 C py
163 -4.626925 6 C s 164 4.367559 6 C px
168 -4.304542 6 C px 251 -4.325554 9 C px
165 4.234525 6 C py 197 -3.862268 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547668D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.477779 10 C dxy 350 -6.473933 16 H s
265 5.936294 9 C dxy 340 5.791380 15 H s
196 -5.008251 7 C s 279 4.907256 10 C s
254 4.504876 9 C s 296 4.414469 10 C dyy
192 4.273685 7 C s 250 -3.619839 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627791D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.090287 5 C s 151 -5.567354 5 C dyy
340 5.216158 15 H s 246 -4.509538 9 C s
163 -4.267903 6 C s 267 -4.178392 9 C dyy
130 -4.138245 5 C s 275 4.060470 10 C s
178 3.980671 6 C dxy 293 3.905992 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709215D+00
MO Center= -1.9D+00, -1.5D+00, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.685929 1 Cl s 51 -6.428027 2 C s
5 6.134413 1 Cl s 32 -4.387161 1 Cl dxx
35 -4.350283 1 Cl dyy 37 -4.335823 1 Cl dzz
4 -3.585287 1 Cl s 26 -3.046858 1 Cl dxx
29 -3.053648 1 Cl dyy 31 -3.051213 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716829D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.547792 3 C s 51 4.903986 2 C s
80 -4.655482 3 C s 178 3.990269 6 C dxy
320 3.892964 13 H s 330 -3.896988 14 H s
163 -3.766105 6 C s 254 3.763606 9 C s
148 3.740478 5 C dxx 225 -3.419450 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841986D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.357361 5 C px 250 3.195561 9 C s
80 2.893213 3 C s 320 2.722350 13 H s
138 2.684672 5 C s 178 2.613645 6 C dxy
163 -2.261711 6 C s 254 -2.233918 9 C s
196 -1.909257 7 C s 225 1.798780 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864861D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.934260 2 C s 279 2.868537 10 C s
294 2.475127 10 C dxy 350 -2.368431 16 H s
167 -2.315802 6 C s 192 -2.179757 7 C s
330 2.141480 14 H s 163 2.002360 6 C s
22 -1.928146 1 Cl s 81 1.782266 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989830D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.716644 2 C s 134 -3.187854 5 C s
139 2.602304 5 C px 178 -2.600164 6 C dxy
151 2.445244 5 C dyy 254 -2.169652 9 C s
167 -2.065205 6 C s 225 2.050731 8 C s
279 1.972068 10 C s 221 1.855949 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111676D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.926991 5 C s 80 3.819550 3 C s
139 3.599703 5 C px 225 3.385615 8 C s
196 -3.283885 7 C s 254 -2.406729 9 C s
51 -2.127835 2 C s 131 -1.908363 5 C px
285 -1.581763 10 C py 169 1.433345 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210642D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.333776 3 C pz 139 1.336624 5 C px
51 1.243945 2 C s 91 1.175601 3 C dxy
80 1.156838 3 C s 53 1.097398 2 C py
81 1.059852 3 C px 104 1.043290 4 O pz
57 0.925678 2 C dxz 255 0.917464 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227094D+00
MO Center= 7.0D-01, 1.5D+00, -8.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.655029 8 C s 168 2.523036 6 C px
254 2.250646 9 C s 140 1.896847 5 C py
226 1.804731 8 C px 167 1.729981 6 C s
189 -1.366221 7 C px 80 -1.324994 3 C s
322 1.295052 13 H s 196 -1.190237 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242956D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.892832 5 C dxy 267 1.802579 9 C dyy
350 1.578892 16 H s 161 1.454527 6 C py
217 -1.433947 8 C s 132 1.406518 5 C py
218 1.367073 8 C px 246 1.354091 9 C s
277 1.352848 10 C py 294 -1.317767 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263210D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.037414 2 C s 225 1.795923 8 C s
283 -1.577258 10 C s 149 -1.334613 5 C dxy
80 -1.316369 3 C s 280 1.294704 10 C px
250 -1.238236 9 C s 91 -1.216423 3 C dxy
136 -1.178839 5 C py 52 1.116205 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321712D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.272473 9 C dxy 294 3.231454 10 C dxy
296 2.836853 10 C dyy 340 2.658861 15 H s
350 -2.655081 16 H s 267 -2.528105 9 C dyy
246 -2.401886 9 C s 275 2.352678 10 C s
76 -2.092398 3 C s 196 -2.039472 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375510D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.809737 5 C dxy 276 -2.424164 10 C px
227 2.370095 8 C py 51 -2.315331 2 C s
219 -2.181980 8 C py 247 -2.183097 9 C px
132 2.117406 5 C py 283 2.084266 10 C s
236 1.965107 8 C dxy 255 1.840433 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552454D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.637912 5 C dxy 47 -3.219804 2 C s
135 -3.073316 5 C px 77 -2.937408 3 C px
167 -2.534690 6 C s 51 2.146139 2 C s
196 2.085019 7 C s 138 -2.013693 5 C s
296 1.964359 10 C dyy 91 1.907872 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381475D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.533923 3 C dxy 73 2.077963 3 C px
74 -1.968960 3 C py 103 -1.875597 4 O py
151 1.878310 5 C dyy 163 1.816220 6 C s
294 1.699259 10 C dxy 72 -1.520281 3 C s
93 -1.497939 3 C dyy 102 1.469184 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958497D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.534635 2 C s 196 1.392291 7 C s
225 -1.312949 8 C s 284 1.294224 10 C px
115 1.268950 4 O dxz 167 -1.073393 6 C s
117 0.863843 4 O dyz 138 -0.818132 5 C s
283 0.783050 10 C s 255 0.737996 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023307D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.799716 2 C s 91 -1.299523 3 C dxy
139 1.284693 5 C px 196 -1.225600 7 C s
138 1.127280 5 C s 47 -1.085381 2 C s
80 1.035757 3 C s 283 -1.032920 10 C s
254 -1.023809 9 C s 169 0.986240 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194082D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.416926 4 O dyz 115 -1.164084 4 O dxz
123 -1.046647 4 O dyz 134 -0.867347 5 C s
121 0.855926 4 O dxz 136 0.816046 5 C py
94 -0.660544 3 C dyz 279 0.586515 10 C s
92 0.552012 3 C dxz 135 0.550142 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409179D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.588800 5 C dxy 80 1.364698 3 C s
91 1.323148 3 C dxy 279 -1.270300 10 C s
93 1.239064 3 C dyy 138 1.218538 5 C s
105 -1.157567 4 O s 47 1.128229 2 C s
106 -1.121549 4 O px 78 1.097804 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463865D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.314642 4 O s 134 -3.046284 5 C s
47 -2.902207 2 C s 78 -2.873201 3 C py
279 2.836070 10 C s 90 -2.508823 3 C dxx
51 -2.448332 2 C s 107 -2.412246 4 O py
93 -2.156684 3 C dyy 76 1.904472 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747629D+00
MO Center= 1.8D+00, 3.1D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566583 9 C s 275 3.252107 10 C s
217 2.998557 8 C s 130 2.773005 5 C s
159 2.505664 6 C s 188 2.460498 7 C s
279 2.346335 10 C s 250 2.282305 9 C s
80 -2.217171 3 C s 134 2.207917 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869953D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.463683 7 C s 275 -3.552265 10 C s
159 3.228141 6 C s 163 2.936308 6 C s
250 -2.702038 9 C s 246 -2.445725 9 C s
192 2.235641 7 C s 279 -1.959824 10 C s
200 -1.805839 7 C dxx 205 -1.810353 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873480D+00
MO Center= 7.8D-01, 3.5D-01, 2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.142763 5 C s 47 3.945150 2 C s
134 -3.218900 5 C s 217 2.987196 8 C s
221 2.726280 8 C s 76 -2.691460 3 C s
43 2.339093 2 C s 246 2.281615 9 C s
159 -2.090809 6 C s 72 -2.029641 3 C s
Vector 336 Occ=0.000000D+00 E= 8.901015D+00
MO Center= -9.8D-01, -5.1D-01, 8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.507280 2 C s 43 5.248128 2 C s
55 -2.911460 2 C dxx 58 -2.895626 2 C dyy
60 -2.906189 2 C dzz 61 -2.718374 2 C dxx
66 -2.728185 2 C dzz 64 -2.681702 2 C dyy
254 2.014384 9 C s 196 -1.878973 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986715D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.922102 3 C s 72 5.494573 3 C s
87 -2.802779 3 C dyy 89 -2.781939 3 C dzz
84 -2.764285 3 C dxx 93 -2.606910 3 C dyy
90 -2.367307 3 C dxx 95 -2.351296 3 C dzz
51 -2.197957 2 C s 275 -1.825609 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098735D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.850125 7 C s 279 -6.522355 10 C s
192 -4.522393 7 C s 225 -4.375645 8 C s
134 4.146291 5 C s 188 -3.354160 7 C s
76 -3.265029 3 C s 250 3.276929 9 C s
254 -3.044053 9 C s 275 -2.993339 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117102D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.863999 8 C s 250 5.444797 9 C s
221 -5.098307 8 C s 163 4.886117 6 C s
254 -4.784287 9 C s 134 -4.477357 5 C s
283 -3.649401 10 C s 167 -3.329842 6 C s
139 3.025829 5 C px 159 2.931440 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221510D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.017232 7 C s 163 6.511495 6 C s
221 6.066812 8 C s 134 -5.776264 5 C s
250 -5.682642 9 C s 279 5.457022 10 C s
196 3.723985 7 C s 225 -3.697286 8 C s
188 -2.904054 7 C s 51 2.592109 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446244D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.456353 1 Cl s 5 4.840827 1 Cl s
3 -3.142783 1 Cl s 26 -2.642316 1 Cl dxx
29 -2.642584 1 Cl dyy 31 -2.641705 1 Cl dzz
51 -2.572906 2 C s 32 -2.125903 1 Cl dxx
35 -2.123350 1 Cl dyy 37 -2.124326 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793822D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.581175 4 O s 105 7.313895 4 O s
113 -3.320419 4 O dxx 116 -3.321462 4 O dyy
118 -3.316846 4 O dzz 124 -2.829933 4 O dzz
119 -2.790781 4 O dxx 122 -2.771712 4 O dyy
80 2.666328 3 C s 51 2.249144 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609824D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.693857 1 Cl py 8 2.671757 1 Cl py
12 -2.019081 1 Cl pz 9 -2.002654 1 Cl pz
14 -1.918224 1 Cl py 196 1.608285 7 C s
284 1.460200 10 C px 15 1.439850 1 Cl pz
80 1.445302 3 C s 254 -1.270447 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620907D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.816331 1 Cl px 7 2.795920 1 Cl px
13 -2.020694 1 Cl px 12 -1.923098 1 Cl pz
9 -1.909493 1 Cl pz 15 1.384106 1 Cl pz
284 -1.228927 10 C px 255 -1.155695 9 C px
283 -1.151402 10 C s 16 1.124405 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727965D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.992505 2 C s 8 -2.146607 1 Cl py
11 -2.140861 1 Cl py 9 -2.119161 1 Cl pz
12 -2.113208 1 Cl pz 7 -1.917865 1 Cl px
10 -1.913073 1 Cl px 14 1.674843 1 Cl py
15 1.656783 1 Cl pz 13 1.491787 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458712D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.391292 7 C s 254 3.130854 9 C s
279 3.030040 10 C s 196 -2.914804 7 C s
47 2.866947 2 C s 192 2.873043 7 C s
80 -2.844178 3 C s 246 2.799033 9 C s
184 -2.311051 7 C s 225 2.279975 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526151D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.863266 2 C s 43 4.689937 2 C s
39 -4.188953 2 C s 61 -3.018419 2 C dxx
64 -2.995453 2 C dyy 66 -2.988469 2 C dzz
225 2.769194 8 C s 196 -2.659492 7 C s
60 -2.581170 2 C dzz 55 -2.559290 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569526D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.068445 3 C s 221 -5.068268 8 C s
225 3.868399 8 C s 217 -3.396838 8 C s
163 3.310806 6 C s 47 -2.779785 2 C s
159 2.588534 6 C s 213 2.591464 8 C s
192 2.558314 7 C s 188 2.291403 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584151D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.455847 9 C s 196 6.164032 7 C s
254 -4.745564 9 C s 192 -4.691791 7 C s
188 -3.966851 7 C s 140 -3.681583 5 C py
168 -3.276874 6 C px 279 -3.225696 10 C s
76 2.799552 3 C s 184 2.772960 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593257D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.609061 7 C s 225 -6.071231 8 C s
279 -5.889015 10 C s 221 4.286223 8 C s
76 -4.121057 3 C s 163 3.575079 6 C s
275 -3.467638 10 C s 138 -3.424025 5 C s
159 3.227247 6 C s 134 3.065042 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613534D+01
MO Center= 6.7D-01, 7.2D-01, -2.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.102228 8 C s 221 -4.939111 8 C s
163 4.437813 6 C s 76 -4.300679 3 C s
250 4.172683 9 C s 254 -3.959045 9 C s
283 -3.920170 10 C s 72 -3.657682 3 C s
134 -3.413806 5 C s 80 3.204300 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625279D+01
MO Center= 6.6D-01, 2.3D-01, -8.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.646596 5 C s 225 -4.354619 8 C s
76 -4.236038 3 C s 130 4.009675 5 C s
275 3.514957 10 C s 126 -3.146638 5 C s
151 -2.787900 5 C dyy 250 -2.235987 9 C s
271 -2.158985 10 C s 93 2.011148 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651869D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.246370 6 C s 134 -5.528686 5 C s
192 -5.548357 7 C s 279 5.183464 10 C s
221 5.107896 8 C s 250 -5.057293 9 C s
76 4.059355 3 C s 196 3.468805 7 C s
225 -3.360324 8 C s 275 3.167531 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750548D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.392903 4 O s 101 5.180471 4 O s
97 -4.358920 4 O s 80 3.041799 3 C s
96 2.717175 4 O s 124 -2.584875 4 O dzz
119 -2.562684 4 O dxx 122 -2.553321 4 O dyy
51 2.506197 2 C s 113 -2.369103 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979142 1 Cl s 3 -1.766744 1 Cl s
1 -1.555303 1 Cl s 6 1.226705 1 Cl s
5 1.081594 1 Cl s 4 0.775800 1 Cl s
26 -0.624834 1 Cl dxx 29 -0.624868 1 Cl dyy
31 -0.624664 1 Cl dzz 51 -0.600948 2 C s
center of mass
--------------
x = -0.11132553 y = 0.00342871 z = -0.02902199
moments of inertia (a.u.)
------------------
1111.488611675863 -699.726956018300 319.724527659420
-699.726956018300 2332.850364171156 4.445584553971
319.724527659420 4.445584553971 3170.067043917601
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.833104 -0.139795 -0.139795 -1.553515
1 0 1 0 -2.861074 -1.609187 -1.609187 0.357300
1 0 0 1 0.989368 0.700743 0.700743 -0.412117
2 2 0 0 -77.019585 -612.316799 -612.316799 1147.614013
2 1 1 0 -12.648178 -178.018084 -178.018084 343.387990
2 1 0 1 2.012551 91.617751 91.617751 -181.222951
2 0 2 0 -69.947105 -288.543848 -288.543848 507.140592
2 0 1 1 1.668331 4.054487 4.054487 -6.440642
2 0 0 2 -52.523873 -66.851151 -66.851151 81.178429
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.518913 -3.401889 -0.347796 0.000007 0.000040 0.000041
2 C -2.990967 -1.386344 2.025195 0.000002 -0.000104 -0.000011
3 C -1.873811 1.016965 0.829992 -0.000069 0.000051 -0.000079
4 O -3.277524 2.857643 0.716960 0.000029 -0.000019 0.000027
5 C 0.790310 1.016055 0.086552 0.000082 -0.000017 0.000067
6 C 2.098977 3.340113 -0.152806 -0.000058 -0.000026 -0.000004
7 C 4.633150 3.573598 -0.910383 0.000030 0.000003 -0.000042
8 C 5.825905 1.229631 -1.318037 -0.000012 0.000064 0.000032
9 C 4.676178 -1.126924 -0.905905 -0.000021 -0.000071 -0.000081
10 C 2.148136 -1.250866 -0.244096 0.000025 0.000058 0.000041
11 H -1.605135 -2.574089 2.951178 0.000012 0.000008 -0.000020
12 H -4.487126 -0.839257 3.312800 -0.000019 0.000014 -0.000006
13 H 1.019852 5.011640 0.356172 0.000009 0.000001 -0.000004
14 H 7.757313 1.191764 -2.040288 0.000003 -0.000011 0.000010
15 H 5.731084 -2.866781 -1.193523 0.000005 0.000023 0.000040
16 H 1.224954 -3.068382 -0.084673 -0.000024 -0.000014 -0.000013
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 71.85 |
----------------------------------------
| WALL | 0.03 | 71.92 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -844.00565279 -3.1D-07 0.00006 0.00001 0.00118 0.00297 4928.2
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 1.83527 -0.00006
2 Stretch 2 3 1.53848 0.00003
3 Stretch 2 11 1.08303 -0.00001
4 Stretch 2 12 1.08394 0.00001
5 Stretch 3 4 1.22642 -0.00003
6 Stretch 3 5 1.46366 0.00003
7 Stretch 5 6 1.41708 -0.00002
8 Stretch 5 10 1.40924 -0.00003
9 Stretch 6 7 1.40511 0.00002
10 Stretch 6 13 1.08676 -0.00001
11 Stretch 7 8 1.40835 -0.00002
12 Stretch 8 9 1.40457 0.00003
13 Stretch 8 14 1.09137 -0.00000
14 Stretch 9 10 1.38442 -0.00001
15 Stretch 9 15 1.08741 -0.00002
16 Stretch 10 16 1.08204 0.00002
17 Bend 1 2 3 111.61787 0.00000
18 Bend 1 2 11 105.70114 0.00001
19 Bend 1 2 12 105.27952 -0.00001
20 Bend 2 3 4 116.34973 0.00001
21 Bend 2 3 5 118.70788 -0.00001
22 Bend 3 2 11 113.92520 -0.00001
23 Bend 3 2 12 108.56055 -0.00001
24 Bend 3 5 6 119.63329 -0.00001
25 Bend 3 5 10 121.65217 -0.00001
26 Bend 4 3 5 124.78773 0.00000
27 Bend 5 6 7 124.62616 0.00000
28 Bend 5 6 13 115.30480 0.00000
29 Bend 5 10 9 118.93238 0.00001
30 Bend 5 10 16 121.11513 -0.00001
31 Bend 6 5 10 118.58727 0.00001
32 Bend 6 7 8 113.20276 -0.00001
33 Bend 7 6 13 120.04212 -0.00001
34 Bend 7 8 9 124.33510 0.00000
35 Bend 7 8 14 119.30903 0.00001
36 Bend 8 9 10 119.99423 -0.00001
37 Bend 8 9 15 120.50529 0.00000
38 Bend 9 8 14 116.34215 -0.00001
39 Bend 9 10 16 119.87512 0.00000
40 Bend 10 9 15 119.43006 0.00001
41 Bend 11 2 12 111.41884 0.00001
42 Torsion 1 2 3 4 89.85110 -0.00001
43 Torsion 1 2 3 5 -94.45134 -0.00002
44 Torsion 2 3 5 6 -157.52106 -0.00001
45 Torsion 2 3 5 10 18.31912 -0.00000
46 Torsion 3 5 6 7 -178.40856 0.00000
47 Torsion 3 5 6 13 3.48635 0.00000
48 Torsion 3 5 10 9 -178.88381 -0.00000
49 Torsion 3 5 10 16 4.31915 -0.00000
50 Torsion 4 3 2 11 -150.52677 -0.00000
51 Torsion 4 3 2 12 -25.74864 0.00000
52 Torsion 4 3 5 6 17.78364 -0.00002
53 Torsion 4 3 5 10 -166.37618 -0.00001
54 Torsion 5 3 2 11 25.17079 -0.00001
55 Torsion 5 3 2 12 149.94892 -0.00000
56 Torsion 5 6 7 8 -2.63934 -0.00000
57 Torsion 5 10 9 8 -2.09086 0.00000
58 Torsion 5 10 9 15 -179.05506 -0.00001
59 Torsion 6 5 10 9 -3.00149 0.00000
60 Torsion 6 5 10 16 -179.79853 0.00001
61 Torsion 6 7 8 9 -2.88655 0.00001
62 Torsion 6 7 8 14 175.71418 0.00001
63 Torsion 7 6 5 10 5.62390 -0.00000
64 Torsion 7 8 9 10 5.33922 -0.00001
65 Torsion 7 8 9 15 -177.72965 0.00000
66 Torsion 8 7 6 13 175.38169 -0.00000
67 Torsion 8 9 10 16 174.74679 -0.00000
68 Torsion 10 5 6 13 -172.48120 -0.00000
69 Torsion 10 9 8 14 -173.29925 -0.00001
70 Torsion 14 8 9 15 3.63188 0.00001
71 Torsion 15 9 10 16 -2.21741 -0.00001
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=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12875E-06
Largest S eigenvalue : 4.72426E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 4932.0
Time prior to 1st pass: 4932.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056517773 -1.37D+03 3.01D-05 5.36D-06 4957.5
d= 0,ls=0.0,diis 2 -844.0056529295 -1.15D-06 7.08D-06 1.49D-07 4984.1
d= 0,ls=0.0,diis 3 -844.0056529281 1.42D-09 6.09D-06 2.45D-07 5009.7
Total DFT energy = -844.005652928051
One electron energy = -2220.160045874113
Coulomb energy = 928.058119889878
Exchange-Corr. energy = -82.674823778407
Nuclear repulsion energy = 530.771096834591
Numeric. integr. density = 79.999962467604
Total iterative time = 77.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898635D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041016 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013671D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452959 3 C s
76 0.065748 3 C s 72 0.031317 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012571D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453218 2 C s
47 0.072425 2 C s 43 0.027441 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003772D+01
MO Center= 6.6D-01, 1.4D-01, -1.3D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.460948 5 C s 126 0.369128 5 C s
270 0.326744 10 C s 271 0.261732 10 C s
134 0.044191 5 C s 130 0.029388 5 C s
275 0.025021 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003717D+01
MO Center= 9.0D-01, -2.6D-01, -7.1D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.460582 10 C s 271 0.368961 10 C s
125 -0.327028 5 C s 126 -0.261934 5 C s
279 0.041964 10 C s 196 -0.039161 7 C s
134 -0.033531 5 C s 225 0.032391 8 C s
275 0.029365 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002980D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564567 9 C s 242 0.452391 9 C s
250 0.059341 9 C s 225 0.036150 8 C s
246 0.033884 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001710D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452825 8 C s
221 0.066023 8 C s 225 -0.056092 8 C s
217 0.031736 8 C s 196 0.025452 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001362D+01
MO Center= 1.1D+00, 1.8D+00, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452840 6 C s
163 0.056735 6 C s 159 0.034502 6 C s
167 -0.027210 6 C s 254 -0.026019 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963270D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059135 7 C s 192 0.045232 7 C s
188 0.037665 7 C s 254 0.033517 9 C s
225 0.028205 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355082D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500765 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119422D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.830954 1 Cl pz 8 0.726415 1 Cl py
7 0.550742 1 Cl px 12 0.224697 1 Cl pz
11 0.196431 1 Cl py 10 0.148929 1 Cl px
15 0.035706 1 Cl pz 14 0.031199 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109918D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.906137 1 Cl pz 8 -0.742211 1 Cl py
7 -0.388242 1 Cl px 12 0.244946 1 Cl pz
11 -0.200636 1 Cl py 10 -0.104952 1 Cl px
15 0.038270 1 Cl pz 14 -0.031331 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109777D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033646 1 Cl px 8 -0.666129 1 Cl py
10 0.279415 1 Cl px 11 -0.180067 1 Cl py
9 -0.102752 1 Cl pz 13 0.043629 1 Cl px
14 -0.028122 1 Cl py 12 -0.027776 1 Cl pz
Vector 15 Occ=2.000000D+00 E=-9.124174D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473361 4 O s 105 0.326426 4 O s
72 0.218040 3 C s 97 -0.162391 4 O s
96 -0.105403 4 O s 76 0.099216 3 C s
68 -0.097042 3 C s 103 -0.089580 4 O py
74 0.074486 3 C py 43 0.068310 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462264D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584975 1 Cl s 4 -0.327451 1 Cl s
43 0.250684 2 C s 6 0.222246 1 Cl s
3 -0.181699 1 Cl s 2 0.088970 1 Cl s
39 -0.087994 2 C s 101 -0.084681 4 O s
22 0.078096 1 Cl s 105 -0.070796 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000377D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255468 10 C s 130 0.250792 5 C s
246 0.210598 9 C s 159 0.175548 6 C s
217 0.167067 8 C s 5 -0.113209 1 Cl s
188 0.113051 7 C s 134 0.098358 5 C s
126 -0.094485 5 C s 271 -0.094157 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190368D-01
MO Center= 2.8D-01, -9.4D-02, 8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257704 1 Cl s 246 0.205941 9 C s
43 -0.201135 2 C s 72 -0.201037 3 C s
217 0.198945 8 C s 130 -0.185988 5 C s
4 -0.144298 1 Cl s 101 0.137978 4 O s
6 0.122177 1 Cl s 105 0.118825 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865909D-01
MO Center= 3.9D-01, 1.5D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256703 6 C s 43 -0.234248 2 C s
5 0.223335 1 Cl s 246 -0.205374 9 C s
130 0.168635 5 C s 4 -0.124259 1 Cl s
275 -0.111512 10 C s 6 0.107476 1 Cl s
188 0.104928 7 C s 163 0.104153 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714521D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248288 10 C s 188 -0.227299 7 C s
43 -0.216009 2 C s 217 -0.210656 8 C s
5 0.173508 1 Cl s 159 -0.147449 6 C s
279 0.108197 10 C s 130 0.098703 5 C s
4 -0.096486 1 Cl s 271 -0.092056 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818716D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243364 3 C s 217 0.211491 8 C s
159 -0.175623 6 C s 275 -0.148958 10 C s
43 -0.131012 2 C s 131 -0.125919 5 C px
101 -0.114859 4 O s 105 -0.108052 4 O s
73 0.096842 3 C px 130 0.095759 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401286D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234772 9 C s 188 -0.194373 7 C s
159 0.165592 6 C s 275 -0.163019 10 C s
132 0.138165 5 C py 219 -0.119845 8 C py
340 0.116532 15 H s 250 0.107511 9 C s
217 -0.102014 8 C s 128 0.097191 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014616D-01
MO Center= -1.6D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218904 3 C s 130 -0.173170 5 C s
51 -0.168153 2 C s 188 0.149684 7 C s
105 -0.144293 4 O s 101 -0.140031 4 O s
45 0.135665 2 C py 76 0.120393 3 C s
217 -0.112338 8 C s 103 -0.102690 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798231D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139439 10 C py 196 -0.136323 7 C s
45 0.134685 2 C py 300 -0.127863 11 H s
51 -0.127212 2 C s 350 -0.126508 16 H s
167 0.123888 6 C s 44 -0.120988 2 C px
254 0.106900 9 C s 131 0.104346 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390370D-01
MO Center= 1.0D-01, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181111 2 C px 310 -0.143881 12 H s
40 0.127463 2 C px 48 0.121242 2 C px
350 -0.115232 16 H s 330 -0.114209 14 H s
309 -0.112779 12 H s 16 0.108910 1 Cl px
218 -0.106778 8 C px 277 0.100764 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302546D-01
MO Center= -7.5D-01, -4.6D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183502 1 Cl py 46 -0.175185 2 C pz
51 -0.151913 2 C s 102 -0.147077 4 O px
196 -0.137065 7 C s 74 -0.132620 3 C py
50 -0.131252 2 C pz 8 -0.119273 1 Cl py
6 -0.118223 1 Cl s 105 0.117413 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233339D-01
MO Center= -1.2D+00, -2.1D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212456 1 Cl pz 17 0.166383 1 Cl py
75 -0.141454 3 C pz 6 -0.140066 1 Cl s
9 -0.137331 1 Cl pz 45 -0.127862 2 C py
102 0.118698 4 O px 44 -0.112444 2 C px
8 -0.108355 1 Cl py 16 0.108780 1 Cl px
Vector 28 Occ=2.000000D+00 E=-3.008164D-01
MO Center= -6.6D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192022 4 O py 105 0.180894 4 O s
73 0.168308 3 C px 188 0.142207 7 C s
99 0.136215 4 O py 107 0.130660 4 O py
101 0.122613 4 O s 69 0.116917 3 C px
131 -0.111564 5 C px 102 -0.099713 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783315D-01
MO Center= 9.2D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175761 9 C px 276 -0.169766 10 C px
103 -0.142509 4 O py 225 -0.139358 8 C s
243 0.124980 9 C px 160 0.122694 6 C px
272 -0.119619 10 C px 132 -0.116481 5 C py
340 0.107295 15 H s 189 -0.103465 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729841D-01
MO Center= 1.6D+00, 5.4D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201823 9 C py 161 0.190538 6 C py
219 -0.148023 8 C py 244 0.140419 9 C py
157 0.132594 6 C py 340 -0.124152 15 H s
252 0.118460 9 C py 132 -0.113203 5 C py
320 0.106946 13 H s 131 -0.105186 5 C px
Vector 31 Occ=2.000000D+00 E=-2.538187D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259719 2 C s 104 -0.232365 4 O pz
18 -0.200622 1 Cl pz 108 -0.197666 4 O pz
75 -0.165533 3 C pz 100 -0.158722 4 O pz
9 0.127735 1 Cl pz 21 -0.116451 1 Cl pz
79 -0.112555 3 C pz 71 -0.111657 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.343183D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180992 10 C py 350 -0.145173 16 H s
132 -0.144435 5 C py 218 0.142861 8 C px
161 0.137165 6 C py 273 0.127108 10 C py
330 0.125823 14 H s 349 -0.124560 16 H s
281 0.120437 10 C py 351 -0.106965 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094740D-01
MO Center= 4.0D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203388 1 Cl px 17 -0.160168 1 Cl py
278 -0.156018 10 C pz 19 0.139254 1 Cl px
249 -0.139045 9 C pz 7 -0.127314 1 Cl px
104 0.125220 4 O pz 196 0.123072 7 C s
225 -0.119071 8 C s 282 -0.118709 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065390D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370635 3 C s 18 0.366279 1 Cl pz
17 -0.332875 1 Cl py 51 -0.295405 2 C s
254 -0.288622 9 C s 21 0.253741 1 Cl pz
82 -0.234463 3 C py 9 -0.228100 1 Cl pz
284 0.228103 10 C px 20 -0.225587 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984845D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405059 1 Cl px 284 0.383426 10 C px
80 0.327343 3 C s 255 0.308398 9 C px
19 0.287143 1 Cl px 168 -0.267395 6 C px
254 -0.267052 9 C s 167 -0.265052 6 C s
225 -0.258917 8 C s 227 0.257815 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796556D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177135 6 C px 189 -0.162389 7 C px
218 0.157189 8 C px 320 -0.130783 13 H s
225 -0.127764 8 C s 156 0.123799 6 C px
185 -0.119816 7 C px 330 0.118412 14 H s
219 -0.114305 8 C py 214 0.109040 8 C px
Vector 37 Occ=2.000000D+00 E=-1.320706D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269735 4 O px 106 0.260682 4 O px
103 0.205684 4 O py 107 0.196159 4 O py
98 0.187261 4 O px 196 0.155674 7 C s
104 -0.150294 4 O pz 99 0.144424 4 O py
51 0.142819 2 C s 108 -0.143094 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050099D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210026 5 C pz 249 -0.188197 9 C pz
137 0.179357 5 C pz 220 -0.174324 8 C pz
253 -0.171506 9 C pz 162 0.144723 6 C pz
224 -0.140899 8 C pz 104 -0.138713 4 O pz
129 0.137818 5 C pz 108 -0.131159 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.826381D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205765 10 C pz 80 0.204178 3 C s
191 -0.200561 7 C pz 282 0.191751 10 C pz
162 -0.173799 6 C pz 284 0.171270 10 C px
195 -0.156978 7 C pz 254 -0.152714 9 C s
166 -0.151800 6 C pz 255 0.141436 9 C px
Vector 40 Occ=2.000000D+00 E=-8.175429D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.624967 9 C s 192 0.274943 7 C s
80 -0.266460 3 C s 190 0.265826 7 C py
194 0.246089 7 C py 283 0.239000 10 C s
196 -0.234865 7 C s 188 0.230486 7 C s
225 -0.231528 8 C s 139 -0.212502 5 C px
Vector 41 Occ=0.000000D+00 E= 5.576393D-02
MO Center= -7.6D-01, 5.7D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158388 7 C s 22 -0.951549 1 Cl s
139 -0.772575 5 C px 53 -0.504362 2 C py
225 -0.504586 8 C s 138 -0.436759 5 C s
352 0.419141 16 H s 285 0.399657 10 C py
54 -0.351791 2 C pz 82 -0.346581 3 C py
Vector 42 Occ=0.000000D+00 E= 8.582800D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.416578 2 C s 225 3.871111 8 C s
196 -2.557064 7 C s 312 -2.465431 12 H s
139 2.354851 5 C px 284 -2.173095 10 C px
302 -2.117821 11 H s 342 -2.063590 15 H s
254 1.904482 9 C s 256 -1.756975 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792808D-02
MO Center= 1.8D+00, -2.0D+00, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.932933 5 C px 342 -4.749471 15 H s
225 4.603823 8 C s 80 3.708485 3 C s
255 3.559468 9 C px 138 2.966566 5 C s
167 -2.939003 6 C s 254 -2.756201 9 C s
256 -2.725072 9 C py 312 2.609041 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067659D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.175602 7 C s 22 -3.397342 1 Cl s
51 3.354851 2 C s 352 3.020347 16 H s
284 2.912634 10 C px 254 -2.318753 9 C s
312 1.999351 12 H s 54 -1.810268 2 C pz
285 1.772343 10 C py 140 -1.686068 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158836D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.261338 7 C s 312 -3.961721 12 H s
332 -3.930441 14 H s 352 3.480715 16 H s
302 3.302038 11 H s 285 3.000367 10 C py
226 2.974354 8 C px 52 -2.270737 2 C px
254 -2.119101 9 C s 284 1.727031 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296925D-01
MO Center= 2.5D+00, -7.8D-01, -5.4D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.082477 8 C s 80 7.804771 3 C s
226 -7.615284 8 C px 332 7.358029 14 H s
138 7.080747 5 C s 51 -6.886016 2 C s
342 -5.863122 15 H s 196 -4.994792 7 C s
254 -4.868377 9 C s 302 4.432868 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325782D-01
MO Center= 7.1D-03, 2.5D+00, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.086330 9 C s 80 -12.429046 3 C s
139 -10.342450 5 C px 322 7.552094 13 H s
284 -7.256183 10 C px 196 -7.127915 7 C s
168 5.906775 6 C px 169 -5.673820 6 C py
81 -5.357758 3 C px 140 5.369588 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419316D-01
MO Center= 1.3D+00, 4.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.462791 9 C s 322 3.418696 13 H s
168 3.300245 6 C px 352 -3.241331 16 H s
80 -3.196111 3 C s 196 -3.079838 7 C s
225 -2.978763 8 C s 140 2.577550 5 C py
342 2.393642 15 H s 169 -2.208660 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447396D-01
MO Center= 9.2D-01, -8.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.630156 16 H s 225 6.788135 8 C s
256 -5.329739 9 C py 302 -5.104425 11 H s
342 -4.948790 15 H s 285 4.909861 10 C py
283 -4.767631 10 C s 168 -3.284055 6 C px
332 3.137132 14 H s 226 -3.101433 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608986D-01
MO Center= -9.7D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.821879 8 C s 283 -6.622733 10 C s
256 -5.155857 9 C py 352 5.108524 16 H s
342 -4.088416 15 H s 254 -3.848699 9 C s
167 -2.713581 6 C s 22 2.688148 1 Cl s
285 2.700957 10 C py 51 -2.399086 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643215D-01
MO Center= -9.8D-01, -3.3D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.859687 2 C s 80 -9.672581 3 C s
82 6.291046 3 C py 138 -6.022021 5 C s
196 5.812940 7 C s 285 4.921838 10 C py
256 -4.884438 9 C py 283 -4.487766 10 C s
53 4.057812 2 C py 322 -3.925068 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681315D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.132419 8 C s 283 -9.129042 10 C s
51 8.869633 2 C s 139 8.777673 5 C px
254 -7.460966 9 C s 196 -5.749658 7 C s
138 5.341638 5 C s 256 -5.249277 9 C py
54 -5.037425 2 C pz 22 -4.408620 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775075D-01
MO Center= -1.7D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.195409 7 C s 284 7.164974 10 C px
51 -7.006042 2 C s 225 -7.014403 8 C s
168 -5.158688 6 C px 138 -4.949494 5 C s
82 -4.716618 3 C py 139 -4.733101 5 C px
283 4.408849 10 C s 197 -3.720437 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851122D-01
MO Center= 2.9D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.711284 7 C s 254 -15.595156 9 C s
225 -10.885486 8 C s 284 10.854122 10 C px
80 10.635667 3 C s 140 -10.447268 5 C py
168 -9.825828 6 C px 255 7.683828 9 C px
283 7.389849 10 C s 197 -5.802779 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896460D-01
MO Center= 7.2D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.755335 9 C s 80 -5.238522 3 C s
284 -3.615691 10 C px 139 -3.269503 5 C px
312 -3.183407 12 H s 196 -2.396162 7 C s
283 2.308332 10 C s 81 -2.030609 3 C px
22 1.942165 1 Cl s 54 1.821498 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966439D-01
MO Center= 4.7D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.304891 5 C px 80 17.921880 3 C s
254 -15.012822 9 C s 138 14.210546 5 C s
196 -14.089246 7 C s 225 12.976576 8 C s
51 11.914158 2 C s 167 -9.949663 6 C s
285 -7.266949 10 C py 283 -6.750008 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043847D-01
MO Center= 1.6D+00, 1.5D-01, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.599723 7 C s 225 -13.974894 8 C s
284 11.408592 10 C px 283 9.208863 10 C s
140 -7.786147 5 C py 80 7.729642 3 C s
255 7.749946 9 C px 254 -7.472993 9 C s
168 -5.316729 6 C px 197 -4.989018 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089065D-01
MO Center= 1.5D+00, -1.2D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.579825 2 C s 139 10.661258 5 C px
167 -8.903951 6 C s 255 8.207117 9 C px
225 6.047467 8 C s 342 -5.893885 15 H s
81 5.277764 3 C px 285 -5.209876 10 C py
227 5.132393 8 C py 140 -4.850443 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131496D-01
MO Center= 6.0D-01, 4.6D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.787988 2 C s 139 15.377259 5 C px
167 -12.155037 6 C s 254 -10.307676 9 C s
81 9.272194 3 C px 255 7.380850 9 C px
83 -6.838956 3 C pz 284 6.716674 10 C px
80 6.054006 3 C s 82 5.334196 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172333D-01
MO Center= 4.4D-01, -1.7D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -25.976478 8 C s 51 24.736291 2 C s
138 -16.128294 5 C s 196 12.061737 7 C s
81 10.564310 3 C px 80 -9.463027 3 C s
256 7.334739 9 C py 226 7.021360 8 C px
283 7.049702 10 C s 22 -6.769345 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.186078D-01
MO Center= -1.0D+00, -6.8D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.672651 9 C s 196 -15.912455 7 C s
283 8.142614 10 C s 140 7.314322 5 C py
256 7.286522 9 C py 284 -7.192147 10 C px
80 -7.143350 3 C s 352 -6.626836 16 H s
51 5.989962 2 C s 312 -5.281302 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255794D-01
MO Center= -3.0D-01, -1.0D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.204173 10 C s 225 -9.057857 8 C s
256 8.398966 9 C py 284 8.292865 10 C px
227 7.779200 8 C py 312 6.690311 12 H s
255 6.562625 9 C px 51 -5.250454 2 C s
285 -5.153188 10 C py 169 -4.830701 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301713D-01
MO Center= 9.3D-01, -1.4D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.430529 8 C s 256 -13.255457 9 C py
283 -11.195652 10 C s 285 10.388767 10 C py
80 -9.939105 3 C s 284 -7.951286 10 C px
342 -6.963708 15 H s 302 6.613447 11 H s
227 -6.504757 8 C py 352 6.330482 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371156D-01
MO Center= 5.7D-02, -4.8D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.439768 5 C px 80 13.294489 3 C s
254 -11.969202 9 C s 81 10.519884 3 C px
22 9.642435 1 Cl s 196 -9.517976 7 C s
285 -9.485114 10 C py 167 -8.268965 6 C s
53 8.073681 2 C py 255 8.060795 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441740D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.232914 9 C s 80 -15.609941 3 C s
196 -15.425861 7 C s 284 -14.563144 10 C px
225 11.318426 8 C s 226 -7.660086 8 C px
139 -7.042427 5 C px 332 6.662318 14 H s
352 -6.687250 16 H s 168 5.777551 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465670D-01
MO Center= 1.1D+00, -2.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -20.089544 3 C s 51 19.457102 2 C s
138 -14.777085 5 C s 254 11.953181 9 C s
226 9.380154 8 C px 196 8.403556 7 C s
225 -8.366758 8 C s 255 -7.389222 9 C px
139 -6.807022 5 C px 302 -6.450419 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525725D-01
MO Center= 5.6D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.540482 9 C s 51 -19.353873 2 C s
139 -18.392152 5 C px 80 -16.420234 3 C s
225 -16.118079 8 C s 167 14.187213 6 C s
168 12.965489 6 C px 196 -12.278793 7 C s
140 11.250683 5 C py 283 10.934372 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585092D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.982152 2 C s 168 20.802267 6 C px
225 -19.910261 8 C s 81 16.972796 3 C px
197 15.410823 7 C px 82 14.443514 3 C py
196 -12.570927 7 C s 169 12.180102 6 C py
198 -9.526585 7 C py 227 -8.938038 8 C py
Vector 69 Occ=0.000000D+00 E= 2.617975D-01
MO Center= 1.4D+00, 4.9D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.742144 7 C s 51 6.094679 2 C s
254 -6.054148 9 C s 284 4.766249 10 C px
168 -4.302794 6 C px 167 -4.220720 6 C s
228 -3.921793 8 C pz 83 -3.524899 3 C pz
139 3.433090 5 C px 199 3.323908 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658178D-01
MO Center= 9.9D-01, 4.3D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.275251 9 C s 80 -6.584855 3 C s
225 -6.082544 8 C s 285 6.082363 10 C py
352 5.915385 16 H s 139 -5.033369 5 C px
196 -3.829058 7 C s 342 -3.554153 15 H s
168 3.489416 6 C px 52 -2.959734 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693906D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.053641 9 C s 139 7.619004 5 C px
169 7.563477 6 C py 322 -6.632621 13 H s
22 6.138193 1 Cl s 140 -5.340014 5 C py
82 5.108673 3 C py 80 4.131465 3 C s
168 -3.893285 6 C px 227 -3.828972 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752652D-01
MO Center= 8.6D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.601736 2 C s 80 -9.031789 3 C s
284 -7.433139 10 C px 254 5.786317 9 C s
82 5.750501 3 C py 196 -5.751164 7 C s
140 4.601656 5 C py 168 4.514349 6 C px
83 -4.248904 3 C pz 141 4.050946 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.792879D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.503056 8 C s 51 -17.809427 2 C s
197 -10.490327 7 C px 81 -9.704351 3 C px
168 -9.424138 6 C px 82 -7.925565 3 C py
352 -7.603520 16 H s 255 -7.094245 9 C px
198 5.616718 7 C py 227 5.362687 8 C py
Vector 74 Occ=0.000000D+00 E= 2.856883D-01
MO Center= 1.4D+00, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.069006 8 C py 254 12.540173 9 C s
80 -11.783802 3 C s 168 -9.430448 6 C px
352 8.997385 16 H s 255 8.653057 9 C px
51 8.572830 2 C s 167 -8.330818 6 C s
285 7.896356 10 C py 138 -7.445040 5 C s
Vector 75 Occ=0.000000D+00 E= 2.929869D-01
MO Center= 6.8D-01, 3.6D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.428649 8 C s 196 14.513698 7 C s
227 -14.335198 8 C py 283 -13.645546 10 C s
80 -12.841834 3 C s 284 -12.818162 10 C px
51 12.634312 2 C s 255 -12.347760 9 C px
256 -9.559481 9 C py 254 -7.428138 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990911D-01
MO Center= 6.1D-01, 7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.326768 2 C s 225 -16.914143 8 C s
283 8.522700 10 C s 22 -8.070111 1 Cl s
254 7.083854 9 C s 256 5.989600 9 C py
83 -5.305206 3 C pz 140 5.101482 5 C py
139 4.596921 5 C px 196 -4.259376 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088465D-01
MO Center= 4.4D-01, 2.5D-02, 9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.296654 9 C s 51 -25.867087 2 C s
225 -19.891562 8 C s 283 19.742338 10 C s
139 -18.510762 5 C px 81 -16.234250 3 C px
227 14.647633 8 C py 285 12.737712 10 C py
80 -11.684226 3 C s 167 10.773763 6 C s
Vector 78 Occ=0.000000D+00 E= 3.152735D-01
MO Center= 1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.734225 3 C s 196 -26.110208 7 C s
225 -23.186186 8 C s 138 16.420123 5 C s
22 -13.977704 1 Cl s 140 12.537166 5 C py
256 12.155697 9 C py 283 11.961075 10 C s
168 10.687346 6 C px 285 -10.669744 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235633D-01
MO Center= 1.4D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.545039 2 C s 80 -34.819879 3 C s
254 34.573449 9 C s 225 -29.072684 8 C s
138 -23.523181 5 C s 140 16.125605 5 C py
168 12.379681 6 C px 283 11.776291 10 C s
226 10.432786 8 C px 139 -9.492190 5 C px
Vector 80 Occ=0.000000D+00 E= 3.277183D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.357051 8 C s 51 48.667290 2 C s
196 -45.420220 7 C s 283 -33.252556 10 C s
167 -30.947666 6 C s 82 19.275653 3 C py
81 18.236364 3 C px 139 14.380434 5 C px
198 11.943747 7 C py 80 -11.630869 3 C s
Vector 81 Occ=0.000000D+00 E= 3.344545D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.953230 9 C s 196 47.725498 7 C s
227 -40.044478 8 C py 283 -37.404353 10 C s
225 27.366450 8 C s 255 -24.831209 9 C px
256 -23.274787 9 C py 197 13.585903 7 C px
198 -10.121539 7 C py 167 9.539367 6 C s
Vector 82 Occ=0.000000D+00 E= 3.395087D-01
MO Center= 6.4D-01, 2.0D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.535212 3 C s 139 27.777078 5 C px
167 -26.721356 6 C s 255 23.894111 9 C px
227 22.108963 8 C py 254 -22.191364 9 C s
138 17.153927 5 C s 284 16.661942 10 C px
140 -13.411001 5 C py 285 -13.461718 10 C py
Vector 83 Occ=0.000000D+00 E= 3.444126D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.913858 9 C s 139 -32.349482 5 C px
225 -31.897344 8 C s 283 28.832358 10 C s
138 -23.604315 5 C s 80 -20.204137 3 C s
227 18.662298 8 C py 256 17.418719 9 C py
197 -13.165872 7 C px 51 -11.862178 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532419D-01
MO Center= 1.3D+00, 2.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.313765 8 C py 255 -42.200449 9 C px
167 41.494435 6 C s 80 -36.394772 3 C s
284 -36.062334 10 C px 283 -34.160120 10 C s
139 -29.313336 5 C px 197 27.623151 7 C px
225 23.225234 8 C s 140 22.354061 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617109D-01
MO Center= 1.1D+00, 9.6D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.589953 7 C s 225 -46.656535 8 C s
284 46.608056 10 C px 168 -44.207978 6 C px
283 38.184548 10 C s 138 -37.519599 5 C s
197 -34.517007 7 C px 167 -33.173288 6 C s
140 -32.137516 5 C py 255 31.128513 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694519D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.235197 6 C s 227 -29.892851 8 C py
168 23.653194 6 C px 255 -22.531507 9 C px
284 -22.635668 10 C px 197 22.208926 7 C px
256 -17.339732 9 C py 283 -16.937483 10 C s
139 -15.886396 5 C px 198 -14.558182 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823303D-01
MO Center= 8.4D-01, 1.2D+00, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.235885 6 C px 197 47.250642 7 C px
227 -44.483635 8 C py 80 37.578082 3 C s
254 -37.305527 9 C s 169 36.594209 6 C py
196 -34.819233 7 C s 225 -32.986833 8 C s
51 31.410704 2 C s 138 29.006665 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966524D-01
MO Center= -5.0D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.263077 2 C s 168 27.952099 6 C px
227 -25.720615 8 C py 197 21.685127 7 C px
225 -21.658804 8 C s 255 -19.065381 9 C px
22 -17.229847 1 Cl s 80 -16.559655 3 C s
81 16.103661 3 C px 169 15.419868 6 C py
Vector 89 Occ=0.000000D+00 E= 4.036014D-01
MO Center= 6.3D-01, -1.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.990277 7 C s 138 -27.132342 5 C s
168 -26.679255 6 C px 284 21.323623 10 C px
197 -18.886628 7 C px 51 16.999268 2 C s
140 -17.003997 5 C py 225 -13.947655 8 C s
169 -13.355295 6 C py 167 -12.953623 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136237D-01
MO Center= 4.6D-01, 2.6D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.545250 7 C s 80 -12.426211 3 C s
168 -12.455527 6 C px 138 -10.822348 5 C s
256 10.113338 9 C py 139 -8.616379 5 C px
342 8.070273 15 H s 81 -7.684606 3 C px
255 -6.712964 9 C px 51 5.142335 2 C s
Vector 91 Occ=0.000000D+00 E= 4.151230D-01
MO Center= -3.1D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.909983 2 C s 168 18.709609 6 C px
196 -16.750034 7 C s 82 16.000961 3 C py
80 -15.668489 3 C s 284 -13.741911 10 C px
254 12.971758 9 C s 256 -12.219101 9 C py
283 -11.459077 10 C s 22 -8.297344 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188572D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.019074 3 C s 254 -24.488365 9 C s
138 18.539435 5 C s 139 16.045752 5 C px
226 -14.700471 8 C px 169 12.603941 6 C py
255 11.234297 9 C px 196 -10.023673 7 C s
332 9.058467 14 H s 284 8.778339 10 C px
Vector 93 Occ=0.000000D+00 E= 4.343374D-01
MO Center= -4.3D-01, 9.6D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.945662 7 C s 254 -23.775984 9 C s
168 -19.463037 6 C px 225 19.512623 8 C s
140 -16.502932 5 C py 139 15.213671 5 C px
256 -10.815128 9 C py 167 -10.292115 6 C s
283 -10.228300 10 C s 51 8.765293 2 C s
Vector 94 Occ=0.000000D+00 E= 4.428369D-01
MO Center= 1.2D-01, 4.7D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.995023 8 C s 254 -14.240552 9 C s
283 -14.085336 10 C s 82 12.994182 3 C py
51 11.699462 2 C s 256 -11.450239 9 C py
139 10.633292 5 C px 140 -7.231051 5 C py
227 -7.214809 8 C py 167 -5.903588 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545713D-01
MO Center= -8.1D-01, 6.2D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.652673 2 C s 139 14.100366 5 C px
167 -13.668329 6 C s 284 13.694617 10 C px
285 -12.981549 10 C py 80 12.523292 3 C s
81 12.158871 3 C px 254 -11.166529 9 C s
256 10.841670 9 C py 83 -8.635149 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676631D-01
MO Center= -1.5D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.269258 6 C px 225 -24.089924 8 C s
51 18.408382 2 C s 254 16.931430 9 C s
196 -16.673587 7 C s 140 14.693114 5 C py
167 12.940665 6 C s 226 10.959078 8 C px
197 10.789398 7 C px 80 -10.594014 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850794D-01
MO Center= -2.9D-01, 6.8D-01, 9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.220346 8 C s 80 -25.918761 3 C s
168 -23.350246 6 C px 196 20.219387 7 C s
167 -14.889104 6 C s 138 -13.303200 5 C s
283 -13.325208 10 C s 140 -12.968565 5 C py
226 -12.406014 8 C px 197 -11.046411 7 C px
Vector 98 Occ=0.000000D+00 E= 4.937337D-01
MO Center= -1.3D+00, -5.2D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.056970 2 C s 167 -13.699409 6 C s
255 10.059651 9 C px 168 -9.844697 6 C px
227 9.342406 8 C py 139 8.527686 5 C px
285 -8.153295 10 C py 284 7.273583 10 C px
197 -6.597255 7 C px 47 -6.016561 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973112D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.061256 2 C s 284 11.562007 10 C px
225 -9.411493 8 C s 167 -9.085553 6 C s
81 7.784363 3 C px 196 6.864287 7 C s
138 -6.255399 5 C s 169 6.193956 6 C py
250 -5.719641 9 C s 254 -5.697934 9 C s
Vector 100 Occ=0.000000D+00 E= 5.097018D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.040377 2 C s 80 10.994859 3 C s
254 -9.609843 9 C s 285 -9.433529 10 C py
81 9.184133 3 C px 284 7.694451 10 C px
352 -6.900843 16 H s 225 -6.336178 8 C s
167 -6.166000 6 C s 256 5.580739 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180231D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.249428 3 C s 196 -10.941104 7 C s
139 10.492760 5 C px 167 -9.629946 6 C s
255 9.028174 9 C px 227 8.812638 8 C py
81 7.715004 3 C px 76 6.851045 3 C s
82 6.401230 3 C py 138 5.961516 5 C s
Vector 102 Occ=0.000000D+00 E= 5.284712D-01
MO Center= 1.0D-01, -8.5D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.290939 7 C s 254 -13.797173 9 C s
168 -11.908031 6 C px 284 11.288356 10 C px
140 -11.123511 5 C py 139 10.776687 5 C px
255 10.330936 9 C px 167 -10.027638 6 C s
80 8.567706 3 C s 227 6.639123 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423168D-01
MO Center= -5.7D-01, -3.3D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.773835 2 C s 196 11.876406 7 C s
167 -8.388482 6 C s 138 -8.055951 5 C s
82 7.317639 3 C py 284 7.326893 10 C px
225 -7.153527 8 C s 140 -6.222195 5 C py
81 6.168459 3 C px 254 -5.487903 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562308D-01
MO Center= 6.2D-01, -2.9D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.751257 3 C s 254 -22.241534 9 C s
138 21.730046 5 C s 139 17.981198 5 C px
225 15.733486 8 C s 283 -12.496579 10 C s
196 -11.258111 7 C s 169 10.634530 6 C py
227 -8.587552 8 C py 197 8.527801 7 C px
Vector 105 Occ=0.000000D+00 E= 5.603412D-01
MO Center= -1.2D+00, -8.1D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.725847 7 C s 51 13.337271 2 C s
139 11.643321 5 C px 168 11.095882 6 C px
197 8.463083 7 C px 283 -7.803328 10 C s
169 7.432912 6 C py 81 7.303777 3 C px
227 -7.258904 8 C py 82 6.443081 3 C py
Vector 106 Occ=0.000000D+00 E= 5.659049D-01
MO Center= -3.2D-01, -9.6D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.912233 6 C s 82 -6.267973 3 C py
81 -5.532841 3 C px 140 5.362067 5 C py
279 5.049620 10 C s 51 -4.782555 2 C s
163 -4.642257 6 C s 134 4.421874 5 C s
197 3.835743 7 C px 47 3.737894 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800660D-01
MO Center= -3.1D-01, -5.7D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.835083 9 C s 80 -10.521458 3 C s
139 -9.137178 5 C px 283 8.526058 10 C s
227 7.956889 8 C py 138 -6.931267 5 C s
197 -5.526130 7 C px 134 5.147224 5 C s
169 -4.962776 6 C py 250 -4.599684 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823089D-01
MO Center= 3.1D-01, 1.3D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.561128 2 C s 163 6.730295 6 C s
225 -4.972397 8 C s 254 4.636720 9 C s
196 -4.202325 7 C s 168 4.127944 6 C px
250 -3.857922 9 C s 134 3.762320 5 C s
76 3.327083 3 C s 109 -3.338612 4 O s
Vector 109 Occ=0.000000D+00 E= 5.937432D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.332510 7 C s 139 -10.043815 5 C px
51 -7.215137 2 C s 225 -6.703416 8 C s
138 -6.511454 5 C s 82 -6.287828 3 C py
168 -6.103102 6 C px 284 4.484215 10 C px
76 -3.847077 3 C s 22 -3.520308 1 Cl s
Vector 110 Occ=0.000000D+00 E= 6.043793D-01
MO Center= 3.0D-01, -5.1D-01, -9.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.058714 1 Cl s 279 5.562210 10 C s
76 4.702647 3 C s 51 -4.594732 2 C s
53 4.321562 2 C py 352 4.297436 16 H s
81 4.248305 3 C px 221 -3.928580 8 C s
255 3.492090 9 C px 82 3.292057 3 C py
Vector 111 Occ=0.000000D+00 E= 6.126300D-01
MO Center= 8.6D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.016520 3 C s 284 19.310196 10 C px
255 16.633681 9 C px 167 -14.315704 6 C s
227 14.189276 8 C py 254 -11.974095 9 C s
283 11.522584 10 C s 168 -11.405783 6 C px
197 -9.247485 7 C px 140 -9.086102 5 C py
Vector 112 Occ=0.000000D+00 E= 6.188456D-01
MO Center= -7.0D-01, -6.0D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.445890 10 C s 168 11.887205 6 C px
227 -11.631705 8 C py 255 -9.747579 9 C px
225 8.767010 8 C s 197 8.456793 7 C px
256 -7.808420 9 C py 284 -6.740726 10 C px
167 6.661759 6 C s 22 5.686924 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.243044D-01
MO Center= 5.1D-01, -8.8D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.939338 8 C s 196 -9.143756 7 C s
51 8.532887 2 C s 22 -7.126011 1 Cl s
279 6.202413 10 C s 254 4.683976 9 C s
76 -4.540061 3 C s 283 -4.553906 10 C s
138 4.457368 5 C s 140 3.587414 5 C py
Vector 114 Occ=0.000000D+00 E= 6.400035D-01
MO Center= 7.0D-01, -1.7D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.663140 6 C px 283 -17.499672 10 C s
196 -16.448587 7 C s 227 -14.396482 8 C py
51 13.239576 2 C s 197 12.906496 7 C px
255 -11.796533 9 C px 284 -11.763360 10 C px
256 -11.643814 9 C py 225 11.129835 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477536D-01
MO Center= 1.3D+00, 4.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.711336 3 C s 284 13.318023 10 C px
283 13.135037 10 C s 254 -12.625409 9 C s
255 11.320332 9 C px 225 -10.863265 8 C s
139 10.391662 5 C px 196 10.363724 7 C s
168 -10.158333 6 C px 285 -9.631928 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487573D-01
MO Center= -5.5D-01, -1.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.697125 6 C s 168 11.976705 6 C px
197 9.694151 7 C px 225 -9.351408 8 C s
196 -8.748174 7 C s 284 -8.357668 10 C px
227 -8.044961 8 C py 139 -7.034260 5 C px
169 6.325427 6 C py 140 6.031635 5 C py
Vector 117 Occ=0.000000D+00 E= 6.612244D-01
MO Center= 8.6D-01, 5.9D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.383228 7 C s 254 -12.331265 9 C s
284 9.263870 10 C px 80 8.886897 3 C s
225 -7.736759 8 C s 140 -7.655998 5 C py
167 -7.538854 6 C s 221 -7.192330 8 C s
250 6.518177 9 C s 279 -6.194529 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742726D-01
MO Center= 7.9D-01, -3.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.296693 8 C s 254 7.576286 9 C s
47 7.516915 2 C s 22 -5.930291 1 Cl s
196 -5.602958 7 C s 139 -4.954263 5 C px
284 -4.342215 10 C px 227 4.151540 8 C py
51 -4.086271 2 C s 76 -3.880287 3 C s
Vector 119 Occ=0.000000D+00 E= 6.779512D-01
MO Center= 8.8D-01, 2.5D-01, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.406172 2 C s 168 16.778266 6 C px
196 -15.856853 7 C s 80 -15.110320 3 C s
254 14.475233 9 C s 284 -12.040211 10 C px
140 11.621125 5 C py 227 -11.118675 8 C py
197 11.005983 7 C px 255 -10.451841 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830040D-01
MO Center= 1.7D-01, 1.5D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.420857 5 C px 138 10.186906 5 C s
47 10.063552 2 C s 225 9.903223 8 C s
196 -9.414191 7 C s 51 8.975125 2 C s
254 -7.670547 9 C s 80 6.629461 3 C s
283 -6.621454 10 C s 169 5.912786 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881232D-01
MO Center= 4.3D-01, 3.8D-02, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.158414 2 C s 225 -15.217423 8 C s
284 11.452671 10 C px 139 10.856206 5 C px
80 9.372970 3 C s 81 9.209703 3 C px
283 8.707795 10 C s 256 8.410008 9 C py
167 -7.893321 6 C s 285 -7.179260 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039442D-01
MO Center= 1.1D+00, 2.7D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.452284 8 C s 196 -10.054473 7 C s
283 -6.556127 10 C s 284 -6.534972 10 C px
138 6.294947 5 C s 6 4.772152 1 Cl s
22 -3.315460 1 Cl s 256 -2.846040 9 C py
250 2.823719 9 C s 47 2.463734 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094625D-01
MO Center= -1.5D-01, -2.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.854920 9 C s 80 20.267110 3 C s
284 13.085984 10 C px 196 11.223376 7 C s
51 -8.810915 2 C s 225 -8.361157 8 C s
139 8.175199 5 C px 140 -8.037525 5 C py
255 7.157332 9 C px 6 6.371215 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200799D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.000648 8 C s 196 -10.052822 7 C s
284 -7.071447 10 C px 51 -6.167698 2 C s
283 -5.009071 10 C s 254 4.849445 9 C s
138 4.729341 5 C s 76 -3.548442 3 C s
80 -3.270321 3 C s 81 -3.239115 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251324D-01
MO Center= 8.4D-01, -3.1D-02, 8.9D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.360628 3 C s 80 -5.679922 3 C s
283 -5.170625 10 C s 255 -4.972304 9 C px
225 4.900341 8 C s 227 -4.719428 8 C py
279 4.338166 10 C s 284 -4.260952 10 C px
6 -4.132632 1 Cl s 256 -3.711684 9 C py
Vector 126 Occ=0.000000D+00 E= 7.286903D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.177245 8 C s 51 15.346276 2 C s
192 -9.632367 7 C s 255 9.300793 9 C px
82 8.409463 3 C py 81 8.276685 3 C px
76 -7.913563 3 C s 283 7.456402 10 C s
140 -6.641439 5 C py 227 6.247461 8 C py
Vector 127 Occ=0.000000D+00 E= 7.480066D-01
MO Center= 1.5D-01, -5.8D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.017957 2 C s 80 -16.926209 3 C s
284 -14.488124 10 C px 255 -13.304038 9 C px
76 -12.391101 3 C s 227 -11.444917 8 C py
168 10.627859 6 C px 254 9.952092 9 C s
140 9.012358 5 C py 197 8.785423 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565678D-01
MO Center= 7.6D-01, 5.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.324256 2 C s 168 10.510754 6 C px
80 10.377620 3 C s 225 -8.992203 8 C s
81 8.923292 3 C px 196 -8.963257 7 C s
279 8.006076 10 C s 254 -7.686030 9 C s
250 -7.582286 9 C s 169 7.415999 6 C py
Vector 129 Occ=0.000000D+00 E= 7.674124D-01
MO Center= 1.2D+00, 3.3D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.365479 2 C s 225 -14.768712 8 C s
196 13.842201 7 C s 227 -12.922370 8 C py
80 -12.493950 3 C s 167 11.271060 6 C s
138 -11.202376 5 C s 255 -11.005967 9 C px
139 -10.926125 5 C px 197 8.424422 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704435D-01
MO Center= 1.1D+00, 1.5D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.295861 3 C s 51 -16.808940 2 C s
284 9.740641 10 C px 254 -9.407509 9 C s
138 8.845422 5 C s 225 -7.244525 8 C s
256 6.992259 9 C py 285 -6.458262 10 C py
255 6.006176 9 C px 283 5.977698 10 C s
Vector 131 Occ=0.000000D+00 E= 7.798233D-01
MO Center= 6.2D-01, 9.9D-02, -9.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.515172 2 C s 139 15.416187 5 C px
80 14.687264 3 C s 254 -13.685614 9 C s
285 -9.863043 10 C py 163 9.000691 6 C s
81 8.279110 3 C px 167 -8.154947 6 C s
192 -7.580601 7 C s 196 -7.257877 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828367D-01
MO Center= 2.0D+00, 3.2D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.766697 8 C s 196 -18.708447 7 C s
51 -18.253401 2 C s 221 -15.987850 8 C s
284 -13.074781 10 C px 226 -11.136462 8 C px
138 10.936856 5 C s 283 -10.836528 10 C s
250 10.353554 9 C s 254 8.244793 9 C s
Vector 133 Occ=0.000000D+00 E= 7.927664D-01
MO Center= 1.6D+00, 6.3D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.555230 8 C s 283 -22.534329 10 C s
254 -22.368862 9 C s 221 -14.728239 8 C s
139 14.436774 5 C px 138 14.237727 5 C s
80 12.369685 3 C s 250 11.583347 9 C s
256 -10.833743 9 C py 227 -8.778332 8 C py
Vector 134 Occ=0.000000D+00 E= 8.005227D-01
MO Center= 1.0D+00, -6.8D-03, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.284824 7 C s 51 -17.769389 2 C s
139 -17.685367 5 C px 225 -16.079432 8 C s
138 -14.926575 5 C s 192 -12.515534 7 C s
168 -11.325359 6 C px 163 10.102561 6 C s
167 9.333173 6 C s 80 -8.681991 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102648D-01
MO Center= 4.2D-02, 1.9D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.777545 2 C s 138 -10.295994 5 C s
80 -10.242393 3 C s 196 8.479380 7 C s
22 -7.201151 1 Cl s 221 6.879542 8 C s
225 -6.102081 8 C s 192 -5.329140 7 C s
54 -4.877267 2 C pz 301 -4.353025 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120847D-01
MO Center= 8.1D-01, -8.8D-02, -4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.793691 2 C s 196 23.773834 7 C s
138 -13.825092 5 C s 254 -11.416294 9 C s
82 9.477266 3 C py 80 -9.282685 3 C s
167 -8.891646 6 C s 226 8.441510 8 C px
285 8.142843 10 C py 81 8.048070 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202575D-01
MO Center= 1.3D+00, 5.2D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.387394 9 C s 225 19.855188 8 C s
139 14.706612 5 C px 196 14.658332 7 C s
168 -14.153588 6 C px 140 -12.286404 5 C py
167 -12.117321 6 C s 256 -10.432204 9 C py
283 -10.078163 10 C s 250 9.047810 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281040D-01
MO Center= 1.5D+00, 1.3D+00, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.874599 8 C s 254 -17.056564 9 C s
139 12.222586 5 C px 80 11.821578 3 C s
168 -10.672245 6 C px 226 -10.471081 8 C px
283 -9.736154 10 C s 138 9.113486 5 C s
140 -8.398789 5 C py 169 7.781228 6 C py
Vector 139 Occ=0.000000D+00 E= 8.293964D-01
MO Center= 1.1D+00, 6.7D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.731776 8 C s 167 12.248747 6 C s
168 12.098507 6 C px 254 11.532364 9 C s
139 -9.948521 5 C px 192 -8.899607 7 C s
140 8.641211 5 C py 80 -8.166368 3 C s
284 -8.147008 10 C px 250 7.380025 9 C s
Vector 140 Occ=0.000000D+00 E= 8.421549D-01
MO Center= 7.5D-01, 8.7D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.999577 9 C s 80 -13.926986 3 C s
196 -13.115346 7 C s 139 -10.523080 5 C px
140 9.132936 5 C py 134 7.817420 5 C s
51 7.604521 2 C s 284 -7.215346 10 C px
168 6.335652 6 C px 221 -5.431313 8 C s
Vector 141 Occ=0.000000D+00 E= 8.523145D-01
MO Center= 5.0D-01, 2.2D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.454906 9 C s 225 -11.657393 8 C s
134 -11.191987 5 C s 256 9.726847 9 C py
283 9.357589 10 C s 76 9.275295 3 C s
196 -8.958519 7 C s 250 -8.227482 9 C s
51 7.870676 2 C s 227 5.873069 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543573D-01
MO Center= 9.6D-01, 3.2D-01, 6.7D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.010327 9 C s 76 -11.615070 3 C s
51 -9.668990 2 C s 196 -9.681996 7 C s
168 8.705995 6 C px 167 8.422973 6 C s
284 -8.399157 10 C px 279 -7.905480 10 C s
80 -6.831047 3 C s 139 -6.110845 5 C px
Vector 143 Occ=0.000000D+00 E= 8.701293D-01
MO Center= 7.5D-01, 1.3D-01, -9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.240067 5 C s 80 -6.861621 3 C s
192 -6.114611 7 C s 196 5.719189 7 C s
225 5.425929 8 C s 221 -4.918031 8 C s
138 -3.622023 5 C s 81 -3.549724 3 C px
169 -3.544043 6 C py 281 -3.554207 10 C py
Vector 144 Occ=0.000000D+00 E= 8.772357D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.480808 6 C s 51 8.087610 2 C s
196 -7.883130 7 C s 225 6.144410 8 C s
254 5.077689 9 C s 76 -5.017073 3 C s
279 -4.305566 10 C s 82 3.899634 3 C py
284 -3.911689 10 C px 167 -3.654059 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866661D-01
MO Center= 5.0D-01, 5.3D-01, -5.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.754803 3 C s 138 8.799151 5 C s
279 8.210532 10 C s 196 -7.248517 7 C s
254 -6.756341 9 C s 168 6.116950 6 C px
163 -5.988540 6 C s 197 5.711437 7 C px
225 -4.577480 8 C s 109 -4.222140 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101462D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.133476 3 C s 139 4.415512 5 C px
284 4.161048 10 C px 254 -3.995803 9 C s
192 3.397990 7 C s 255 3.024041 9 C px
6 -2.700374 1 Cl s 283 2.666877 10 C s
168 -2.640718 6 C px 167 -2.598422 6 C s
Vector 147 Occ=0.000000D+00 E= 9.224880D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.250378 6 C s 192 -15.867019 7 C s
279 15.044823 10 C s 250 -14.203244 9 C s
134 -13.367118 5 C s 221 12.588542 8 C s
227 8.394666 8 C py 254 7.861618 9 C s
255 6.726217 9 C px 225 -6.037720 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382557D-01
MO Center= 3.1D-01, 8.8D-02, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.942377 6 C s 192 -12.744507 7 C s
51 8.302624 2 C s 80 -7.416954 3 C s
227 -6.602016 8 C py 168 6.292051 6 C px
255 -6.051385 9 C px 134 -5.766972 5 C s
221 5.420982 8 C s 139 -5.373469 5 C px
Vector 149 Occ=0.000000D+00 E= 9.602832D-01
MO Center= 9.2D-01, 1.4D-01, -1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.259420 5 C px 196 -11.043071 7 C s
51 10.742943 2 C s 80 9.932572 3 C s
47 -8.101657 2 C s 192 7.095015 7 C s
138 6.941706 5 C s 254 -5.734450 9 C s
168 5.530036 6 C px 81 5.235450 3 C px
Vector 150 Occ=0.000000D+00 E= 9.636946D-01
MO Center= 4.8D-01, -9.3D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.680576 8 C py 80 10.755796 3 C s
283 10.217057 10 C s 255 9.679553 9 C px
284 9.577042 10 C px 225 -7.556852 8 C s
51 -7.363293 2 C s 256 7.149670 9 C py
197 -6.778353 7 C px 167 -6.579703 6 C s
Vector 151 Occ=0.000000D+00 E= 9.730705D-01
MO Center= 9.4D-01, 7.3D-01, -9.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.995035 2 C s 168 -11.942221 6 C px
225 10.812221 8 C s 197 -9.925128 7 C px
227 9.542993 8 C py 167 -8.158062 6 C s
165 7.447619 6 C py 51 -6.670296 2 C s
80 -6.405201 3 C s 221 -5.903759 8 C s
Vector 152 Occ=0.000000D+00 E= 9.928955D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.469425 6 C px 283 -7.341870 10 C s
51 6.542058 2 C s 196 -6.427915 7 C s
227 -5.541403 8 C py 197 5.055441 7 C px
82 4.670254 3 C py 225 4.602361 8 C s
81 4.368009 3 C px 163 4.383251 6 C s
Vector 153 Occ=0.000000D+00 E= 1.010997D+00
MO Center= 5.9D-01, 6.6D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.485563 8 C s 134 4.668715 5 C s
196 3.499132 7 C s 168 -3.028206 6 C px
279 -2.769386 10 C s 80 -2.584094 3 C s
81 -2.316965 3 C px 283 -1.976539 10 C s
139 -1.957165 5 C px 51 -1.857132 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018502D+00
MO Center= 4.5D-01, 1.3D-01, 8.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.849418 5 C py 163 -10.676487 6 C s
284 9.923978 10 C px 167 -8.717214 6 C s
280 -8.731223 10 C px 168 -8.302556 6 C px
227 7.994676 8 C py 255 7.704678 9 C px
47 -7.561754 2 C s 80 7.365048 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035426D+00
MO Center= 6.1D-01, 3.5D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.305732 2 C s 192 -9.226159 7 C s
279 7.096748 10 C s 51 -6.245625 2 C s
250 -5.674208 9 C s 221 5.069960 8 C s
167 4.904545 6 C s 76 -4.854195 3 C s
284 -4.304908 10 C px 225 4.151026 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077726D+00
MO Center= 5.0D-01, -8.6D-03, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.397612 5 C s 76 -8.700706 3 C s
51 -5.454200 2 C s 225 4.604084 8 C s
254 4.408963 9 C s 284 -4.329392 10 C px
196 -4.109116 7 C s 77 -3.957695 3 C px
163 -3.768262 6 C s 279 -3.184498 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086058D+00
MO Center= 3.8D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.704355 5 C s 136 -8.251171 5 C py
78 7.602802 3 C py 254 7.036739 9 C s
109 -5.885805 4 O s 139 -5.608651 5 C px
163 5.477686 6 C s 168 -4.891460 6 C px
80 -4.183251 3 C s 227 4.150214 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133707D+00
MO Center= 1.1D+00, 3.3D-03, 8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.400638 9 C s 221 18.959588 8 C s
192 -18.377454 7 C s 134 -17.052126 5 C s
279 15.947314 10 C s 163 14.343456 6 C s
252 -9.686048 9 C py 222 -8.725706 8 C px
80 8.028438 3 C s 47 7.981670 2 C s
Vector 159 Occ=0.000000D+00 E= 1.149706D+00
MO Center= 8.7D-01, 2.9D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.630765 10 C s 250 -11.835455 9 C s
136 6.820612 5 C py 221 6.801793 8 C s
135 -5.985285 5 C px 281 5.809063 10 C py
163 -4.877679 6 C s 168 4.869684 6 C px
227 -4.782614 8 C py 197 4.742334 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153898D+00
MO Center= 1.2D-01, -9.2D-03, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.613521 5 C px 163 -6.360601 6 C s
77 5.866358 3 C px 76 5.429717 3 C s
168 -5.102566 6 C px 196 4.886686 7 C s
283 4.743241 10 C s 284 4.763929 10 C px
250 4.688221 9 C s 192 4.357393 7 C s
Vector 161 Occ=0.000000D+00 E= 1.168013D+00
MO Center= 4.7D-01, 1.5D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.970375 10 C s 250 -12.284960 9 C s
221 11.233253 8 C s 254 10.908112 9 C s
80 -8.693913 3 C s 192 -8.601752 7 C s
139 -8.241153 5 C px 281 8.122654 10 C py
136 7.483011 5 C py 135 -6.164664 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182134D+00
MO Center= 2.8D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.309016 3 C s 136 7.086436 5 C py
80 -6.982134 3 C s 135 6.956960 5 C px
134 -6.604146 5 C s 163 -6.414362 6 C s
279 6.403997 10 C s 221 5.713057 8 C s
196 4.996499 7 C s 225 4.843169 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194628D+00
MO Center= 7.7D-01, -6.7D-02, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.024368 9 C s 134 8.440407 5 C s
76 -7.747687 3 C s 139 -7.108715 5 C px
135 -6.113030 5 C px 80 -5.419409 3 C s
51 -5.306739 2 C s 283 4.426102 10 C s
279 4.233499 10 C s 82 -3.753105 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199128D+00
MO Center= 5.8D-01, 4.9D-01, 3.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.503277 10 C s 136 7.852671 5 C py
254 7.829578 9 C s 192 -7.473515 7 C s
138 -7.294831 5 C s 164 7.261107 6 C px
134 -6.971419 5 C s 139 -6.742784 5 C px
80 -6.391969 3 C s 135 -6.215276 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224919D+00
MO Center= 1.3D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.620608 9 C s 80 5.363648 3 C s
225 -4.369907 8 C s 76 -4.348064 3 C s
196 -4.183553 7 C s 136 -3.142368 5 C py
109 3.104080 4 O s 284 2.950211 10 C px
138 2.929023 5 C s 51 -2.774651 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235825D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -4.861755 10 C s 163 4.680848 6 C s
80 -2.291520 3 C s 136 -2.224725 5 C py
82 2.213591 3 C py 81 2.087365 3 C px
51 2.053441 2 C s 221 -2.034126 8 C s
281 -1.946112 10 C py 192 -1.927118 7 C s
Vector 167 Occ=0.000000D+00 E= 1.242915D+00
MO Center= 3.0D-01, 4.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.639202 5 C s 163 -13.538490 6 C s
192 13.533342 7 C s 279 -11.316534 10 C s
250 10.626192 9 C s 135 9.375094 5 C px
221 -8.601828 8 C s 281 -7.694841 10 C py
252 6.177483 9 C py 164 -6.032365 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252074D+00
MO Center= 1.6D-01, 2.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.043756 6 C s 167 9.733596 6 C s
134 -9.683765 5 C s 51 -8.001549 2 C s
139 -7.973678 5 C px 221 7.505330 8 C s
47 -7.393448 2 C s 168 7.383713 6 C px
80 -6.552476 3 C s 254 6.461076 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263070D+00
MO Center= -5.2D-01, 3.7D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.887693 5 C px 80 6.055650 3 C s
284 4.911652 10 C px 134 -4.793755 5 C s
279 4.807066 10 C s 250 -4.611289 9 C s
254 -4.560961 9 C s 167 -4.469962 6 C s
285 -4.151756 10 C py 255 3.830639 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277308D+00
MO Center= 6.3D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.094075 10 C s 76 -10.844590 3 C s
135 -10.622106 5 C px 51 -8.994940 2 C s
221 7.554336 8 C s 139 -6.945585 5 C px
254 6.644665 9 C s 77 -6.122832 3 C px
82 -5.719838 3 C py 167 5.284320 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289345D+00
MO Center= -7.7D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.287077 10 C s 134 -15.135054 5 C s
250 -12.108990 9 C s 221 9.845441 8 C s
163 9.201705 6 C s 192 -8.952677 7 C s
281 8.091400 10 C py 135 -8.026630 5 C px
196 6.689537 7 C s 251 5.321651 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297252D+00
MO Center= -1.0D+00, 3.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.755157 2 C s 105 -5.755843 4 O s
134 -5.425326 5 C s 51 -4.832375 2 C s
78 4.570345 3 C py 80 3.638781 3 C s
254 -3.180478 9 C s 192 -2.994173 7 C s
76 -2.967418 3 C s 6 -2.806309 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315122D+00
MO Center= 2.2D-01, 2.8D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.602173 2 C s 225 -10.230845 8 C s
47 9.793612 2 C s 279 -7.064400 10 C s
76 -6.471166 3 C s 81 5.864073 3 C px
136 -5.399377 5 C py 80 4.884065 3 C s
78 4.799179 3 C py 168 4.287497 6 C px
Vector 174 Occ=0.000000D+00 E= 1.315682D+00
MO Center= 5.6D-01, 6.5D-01, 5.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.271664 9 C s 76 10.525059 3 C s
167 -9.128108 6 C s 51 8.957523 2 C s
279 8.560128 10 C s 284 7.732838 10 C px
196 7.552321 7 C s 134 -6.827870 5 C s
138 -6.587442 5 C s 227 6.090982 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335185D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.962560 10 C s 51 3.903421 2 C s
192 -3.826758 7 C s 80 -3.644903 3 C s
283 -3.037394 10 C s 196 -2.876468 7 C s
47 2.840501 2 C s 140 2.824176 5 C py
284 -2.832640 10 C px 168 2.773664 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347425D+00
MO Center= 9.0D-01, 1.2D+00, -4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.357874 7 C s 279 -10.548861 10 C s
76 8.760146 3 C s 164 -7.834696 6 C px
135 7.733423 5 C px 134 -6.968670 5 C s
225 -6.931579 8 C s 196 -6.667474 7 C s
80 6.495183 3 C s 163 -5.462494 6 C s
Vector 177 Occ=0.000000D+00 E= 1.359052D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.411473 5 C s 250 -8.292565 9 C s
227 6.715903 8 C py 167 -6.326395 6 C s
80 -6.152712 3 C s 197 -5.946911 7 C px
254 5.750951 9 C s 168 -5.648696 6 C px
223 -5.012714 8 C py 138 -4.717675 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365826D+00
MO Center= 5.7D-01, 3.8D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.353587 7 C s 227 7.323284 8 C py
279 -7.335317 10 C s 167 -7.141493 6 C s
251 -6.183528 9 C px 255 6.208688 9 C px
168 -5.667562 6 C px 223 -5.648655 8 C py
47 -5.253455 2 C s 105 4.795142 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384432D+00
MO Center= 2.5D-01, 5.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.924960 3 C s 51 -13.153478 2 C s
225 11.870537 8 C s 134 -11.272339 5 C s
135 9.849278 5 C px 168 -9.120748 6 C px
163 -8.806518 6 C s 77 8.110943 3 C px
221 6.332384 8 C s 192 -5.605783 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396457D+00
MO Center= -4.2D-01, 6.2D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.456794 2 C s 82 4.814071 3 C py
250 -4.781783 9 C s 280 4.713410 10 C px
163 4.660076 6 C s 78 4.169621 3 C py
136 -3.958058 5 C py 135 -3.926456 5 C px
221 3.435272 8 C s 134 3.382270 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401819D+00
MO Center= -2.5D-01, 6.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.341872 3 C s 254 6.068634 9 C s
196 -5.813638 7 C s 81 -5.591736 3 C px
51 -5.454166 2 C s 47 5.399358 2 C s
136 -5.425591 5 C py 167 5.247390 6 C s
163 4.500600 6 C s 78 3.976192 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419862D+00
MO Center= 3.8D-01, 8.5D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.982747 2 C s 192 -5.546212 7 C s
134 -5.237178 5 C s 77 3.130892 3 C px
135 2.928050 5 C px 225 2.837662 8 C s
138 2.675671 5 C s 283 -2.536625 10 C s
227 -2.498954 8 C py 254 -2.468095 9 C s
Vector 183 Occ=0.000000D+00 E= 1.439468D+00
MO Center= 1.1D+00, 7.6D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.656207 9 C s 280 -7.423753 10 C px
251 -6.290890 9 C px 196 5.244950 7 C s
279 -4.992006 10 C s 225 -4.665446 8 C s
136 4.084670 5 C py 138 -3.542524 5 C s
168 -3.382517 6 C px 283 3.269755 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456311D+00
MO Center= 6.7D-01, 4.0D-01, -3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.306691 5 C s 279 -10.380641 10 C s
163 -9.251065 6 C s 105 -8.961426 4 O s
76 8.402725 3 C s 168 -4.995010 6 C px
283 4.856239 10 C s 280 -4.690626 10 C px
80 -4.651669 3 C s 221 4.608520 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464648D+00
MO Center= -4.6D-02, -1.4D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.197405 3 C s 254 -7.859188 9 C s
250 7.453530 9 C s 284 7.276876 10 C px
192 6.237564 7 C s 280 -6.032130 10 C px
225 -5.635233 8 C s 255 5.465420 9 C px
139 5.039876 5 C px 283 4.990574 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470080D+00
MO Center= 1.0D+00, 1.6D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.496928 10 C s 134 -10.534869 5 C s
254 -8.335537 9 C s 225 6.964444 8 C s
80 6.704918 3 C s 139 6.241235 5 C px
163 -6.123844 6 C s 283 -5.395645 10 C s
192 4.925625 7 C s 138 4.713704 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485541D+00
MO Center= 9.8D-01, 5.5D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.881667 10 C s 225 7.293404 8 C s
250 -6.593455 9 C s 134 -6.306198 5 C s
136 5.220652 5 C py 283 -5.060547 10 C s
76 -4.740247 3 C s 256 -4.629325 9 C py
51 4.517244 2 C s 196 -4.307967 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498438D+00
MO Center= 1.1D+00, 1.2D-01, -8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.683486 7 C s 225 -7.493522 8 C s
76 6.855300 3 C s 250 -6.316306 9 C s
284 6.145542 10 C px 51 5.466827 2 C s
105 4.915429 4 O s 77 4.730067 3 C px
279 4.180989 10 C s 254 -4.120776 9 C s
Vector 189 Occ=0.000000D+00 E= 1.505037D+00
MO Center= 9.6D-01, -3.5D-01, -5.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.268640 10 C s 250 -8.657290 9 C s
80 -7.414333 3 C s 134 -7.176190 5 C s
192 7.059672 7 C s 76 6.097230 3 C s
275 -4.731015 10 C s 254 4.509271 9 C s
138 -4.161824 5 C s 47 4.006550 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509404D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.635539 9 C s 192 -7.777536 7 C s
221 -6.229560 8 C s 223 5.315927 8 C py
252 4.201553 9 C py 279 4.194093 10 C s
134 3.392766 5 C s 196 3.156315 7 C s
227 -2.970007 8 C py 283 -2.647266 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516271D+00
MO Center= 1.2D+00, 1.6D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.250678 5 C s 250 -11.006557 9 C s
80 -9.549173 3 C s 139 -8.229396 5 C px
254 8.120049 9 C s 280 7.858698 10 C px
279 6.290249 10 C s 251 6.096112 9 C px
76 -4.735985 3 C s 285 4.628755 10 C py
Vector 192 Occ=0.000000D+00 E= 1.525562D+00
MO Center= 1.3D+00, 5.2D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.389237 9 C s 221 -11.726262 8 C s
163 10.268653 6 C s 252 8.155670 9 C py
136 -7.790451 5 C py 223 7.454652 8 C py
227 -7.092855 8 C py 76 7.036372 3 C s
283 -6.847485 10 C s 255 -6.721055 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545054D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.605182 8 C s 250 6.985951 9 C s
139 6.636103 5 C px 134 -6.332555 5 C s
167 -5.847773 6 C s 51 5.051730 2 C s
221 -4.904708 8 C s 227 3.894237 8 C py
223 -3.703517 8 C py 80 3.670636 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547271D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.370346 5 C s 192 -7.888693 7 C s
80 6.204713 3 C s 163 -6.013053 6 C s
255 5.908739 9 C px 225 -4.726414 8 C s
221 4.675783 8 C s 51 -4.300660 2 C s
283 4.129247 10 C s 222 -3.769200 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561992D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.374456 5 C py 163 -6.876176 6 C s
165 6.337469 6 C py 164 6.238166 6 C px
135 6.185469 5 C px 196 6.127970 7 C s
134 5.984231 5 C s 51 5.823894 2 C s
167 -5.848099 6 C s 105 5.647427 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574862D+00
MO Center= 1.3D+00, 3.5D-01, -6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.847118 10 C s 221 6.767663 8 C s
136 6.556659 5 C py 192 -6.163159 7 C s
250 -5.734874 9 C s 252 -4.446495 9 C py
164 3.821865 6 C px 223 -3.662551 8 C py
281 3.444299 10 C py 255 3.254530 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581105D+00
MO Center= 1.2D+00, 5.4D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.514889 8 C s 80 -9.183874 3 C s
254 7.556643 9 C s 138 -6.892531 5 C s
169 -6.379165 6 C py 196 6.209125 7 C s
192 -5.214994 7 C s 197 -4.931219 7 C px
139 -4.883956 5 C px 285 4.599148 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599525D+00
MO Center= -4.5D-02, -2.1D-01, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.279439 2 C s 283 -7.130155 10 C s
225 6.431812 8 C s 254 -6.439925 9 C s
196 5.997217 7 C s 250 -5.374595 9 C s
136 -5.322800 5 C py 280 5.099669 10 C px
227 -4.873719 8 C py 221 -4.793936 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626744D+00
MO Center= 1.3D-01, 4.4D-01, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.040844 5 C py 279 9.323016 10 C s
163 -8.115395 6 C s 192 7.290956 7 C s
281 6.889621 10 C py 168 -6.626930 6 C px
196 6.500931 7 C s 76 6.279917 3 C s
165 5.275348 6 C py 78 -4.611420 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635640D+00
MO Center= 1.2D+00, 4.6D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.797644 7 C s 134 13.187004 5 C s
279 -11.404639 10 C s 163 -10.573963 6 C s
221 -10.085695 8 C s 250 9.923862 9 C s
47 -6.752999 2 C s 281 -4.863387 10 C py
222 4.525841 8 C px 252 4.438189 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656053D+00
MO Center= 9.1D-02, 5.7D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.079506 8 C s 47 8.890440 2 C s
163 -6.781724 6 C s 168 -6.503289 6 C px
51 -5.714195 2 C s 134 5.208153 5 C s
165 4.890065 6 C py 136 4.786101 5 C py
135 4.051016 5 C px 43 -4.000408 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675631D+00
MO Center= -1.9D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.799054 2 C s 80 -16.617765 3 C s
134 16.377256 5 C s 279 -15.195507 10 C s
254 11.802301 9 C s 76 -11.013826 3 C s
47 9.550581 2 C s 138 -8.455113 5 C s
163 -8.361245 6 C s 284 -7.081605 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688277D+00
MO Center= 1.4D+00, 4.0D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.437929 8 C s 196 -15.729243 7 C s
221 -11.808132 8 C s 138 8.268729 5 C s
192 7.988285 7 C s 283 -7.635744 10 C s
226 -7.173700 8 C px 134 -6.531245 5 C s
250 6.202966 9 C s 284 -5.733529 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695568D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.871769 8 C s 221 -17.429060 8 C s
192 16.215072 7 C s 196 -14.614792 7 C s
250 14.668803 9 C s 279 -12.584471 10 C s
138 11.045637 5 C s 283 -9.887556 10 C s
51 -9.238501 2 C s 163 -9.248013 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704132D+00
MO Center= 1.1D+00, 8.3D-01, 7.9D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.666334 9 C s 163 18.750050 6 C s
51 18.170245 2 C s 139 14.265015 5 C px
192 -12.363938 7 C s 196 11.610248 7 C s
225 10.912542 8 C s 140 -10.210268 5 C py
283 -9.782152 10 C s 167 -9.533610 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708718D+00
MO Center= 8.3D-01, -5.9D-01, 7.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.452007 7 C s 279 -16.839734 10 C s
51 -14.207300 2 C s 250 12.962097 9 C s
134 9.694479 5 C s 163 -8.424304 6 C s
254 -8.103940 9 C s 140 -7.662346 5 C py
168 -7.030126 6 C px 221 -6.056997 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746636D+00
MO Center= 8.2D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.858232 7 C s 76 7.831727 3 C s
134 -7.868118 5 C s 138 -6.838019 5 C s
47 -6.639497 2 C s 163 6.371417 6 C s
72 -4.315906 3 C s 225 -4.166169 8 C s
80 -4.046478 3 C s 105 4.050791 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779808D+00
MO Center= 6.5D-01, 5.1D-01, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.744505 2 C s 80 4.694048 3 C s
135 4.037739 5 C px 138 3.785829 5 C s
225 3.740651 8 C s 76 3.329338 3 C s
254 -2.807841 9 C s 285 -2.642191 10 C py
51 -2.589596 2 C s 78 2.521601 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815631D+00
MO Center= -7.2D-01, 3.3D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.930433 2 C s 51 -9.850315 2 C s
168 -7.299149 6 C px 135 5.837148 5 C px
77 5.761023 3 C px 80 5.101465 3 C s
134 -4.871711 5 C s 140 -4.692694 5 C py
225 4.597778 8 C s 255 4.535338 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852082D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.963335 6 C px 227 -8.380988 8 C py
167 7.751791 6 C s 197 7.288435 7 C px
134 -6.297922 5 C s 255 -5.781358 9 C px
51 5.268395 2 C s 165 -5.230888 6 C py
140 5.078070 5 C py 136 -5.050286 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870808D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.664736 5 C s 250 7.445861 9 C s
279 -7.212182 10 C s 163 -6.382668 6 C s
281 -5.035713 10 C py 76 -4.515403 3 C s
6 3.727357 1 Cl s 330 3.425309 14 H s
221 -3.050712 8 C s 168 2.774443 6 C px
Vector 212 Occ=0.000000D+00 E= 1.895094D+00
MO Center= 1.9D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.399350 1 Cl s 227 5.918270 8 C py
197 -4.589395 7 C px 283 4.598556 10 C s
255 4.480403 9 C px 47 -3.902070 2 C s
284 3.723779 10 C px 168 -3.687152 6 C px
167 -3.324006 6 C s 169 -3.250592 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919754D+00
MO Center= -7.4D-01, -1.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.127793 1 Cl s 225 -4.395372 8 C s
47 -3.671901 2 C s 22 -3.419301 1 Cl s
37 -3.260354 1 Cl dzz 139 -3.161576 5 C px
32 -3.119618 1 Cl dxx 35 -3.112443 1 Cl dyy
135 -2.843145 5 C px 76 -2.464631 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947551D+00
MO Center= 4.7D-01, 6.8D-01, 2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.466781 6 C s 227 -4.165418 8 C py
197 3.991453 7 C px 284 -3.365688 10 C px
255 -3.289333 9 C px 283 -3.244392 10 C s
340 3.219905 15 H s 51 -3.174050 2 C s
169 3.169461 6 C py 138 2.974619 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970439D+00
MO Center= -5.9D-01, 4.3D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.190289 1 Cl s 279 7.180436 10 C s
250 -4.489724 9 C s 136 4.398535 5 C py
281 2.998049 10 C py 135 -2.792000 5 C px
47 -2.658837 2 C s 35 -2.221946 1 Cl dyy
254 2.221994 9 C s 22 -2.199950 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054038D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.977416 2 C s 6 -6.176683 1 Cl s
43 -4.595537 2 C s 90 3.851053 3 C dxx
105 -3.608419 4 O s 72 2.869980 3 C s
64 -2.791020 2 C dyy 148 -2.719982 5 C dxx
22 2.649388 1 Cl s 66 -2.657926 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127130D+00
MO Center= 2.3D+00, -2.1D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.204329 8 C s 223 -4.282932 8 C py
135 4.219550 5 C px 251 -3.944805 9 C px
280 -3.263421 10 C px 136 3.201441 5 C py
279 -3.161309 10 C s 294 3.168211 10 C dxy
252 -3.054043 9 C py 165 2.926117 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151283D+00
MO Center= 2.0D+00, 1.5D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.829921 9 C s 279 -4.848256 10 C s
265 4.302077 9 C dxy 294 3.688880 10 C dxy
51 3.579450 2 C s 236 3.579501 8 C dxy
223 3.042746 8 C py 254 2.410941 9 C s
136 -2.350851 5 C py 196 -2.260156 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188670D+00
MO Center= 6.0D-01, 1.2D+00, -3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.950082 7 C s 134 -3.172432 5 C s
207 -3.036447 7 C dxy 135 2.865127 5 C px
51 2.786489 2 C s 225 -2.589371 8 C s
151 -2.523778 5 C dyy 164 -2.496995 6 C px
238 -2.111251 8 C dyy 178 -2.053953 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.201010D+00
MO Center= 8.4D-01, 9.2D-01, -5.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.278210 8 C dyy 265 -4.643756 9 C dxy
207 4.010644 7 C dxy 279 4.024024 10 C s
178 3.927016 6 C dxy 294 -3.738309 10 C dxy
136 3.436078 5 C py 206 -3.280021 7 C dxx
130 -3.198023 5 C s 246 -3.089430 9 C s
Vector 221 Occ=0.000000D+00 E= 2.239933D+00
MO Center= 3.0D-01, 7.1D-01, 7.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.689160 3 C s 275 -5.386992 10 C s
134 -5.046797 5 C s 151 4.723735 5 C dyy
177 -4.514071 6 C dxx 149 -4.150446 5 C dxy
130 4.118912 5 C s 296 -3.595528 10 C dyy
196 -3.543651 7 C s 188 3.411814 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295179D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.684945 16 H s 149 4.288649 5 C dxy
91 4.013026 3 C dxy 246 4.023396 9 C s
293 -3.916063 10 C dxx 296 -3.929664 10 C dyy
76 3.579099 3 C s 148 3.558130 5 C dxx
275 -3.538396 10 C s 267 3.419713 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396586D+00
MO Center= 3.2D-01, 3.4D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.329101 10 C dxy 350 -6.335356 16 H s
178 -5.027765 6 C dxy 148 -4.948515 5 C dxx
254 -4.721210 9 C s 296 4.642928 10 C dyy
284 4.499878 10 C px 320 -4.161403 13 H s
225 -4.039643 8 C s 151 3.986496 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423571D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.649222 9 C s 51 -2.163054 2 C s
196 2.132468 7 C s 320 1.834620 13 H s
330 -1.826786 14 H s 235 1.811688 8 C dxx
77 -1.661174 3 C px 148 1.662374 5 C dxx
17 1.645373 1 Cl py 178 1.586099 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455789D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.416525 7 C s 225 -2.294309 8 C s
140 -2.194016 5 C py 47 2.165049 2 C s
284 2.106162 10 C px 255 2.080767 9 C px
178 -1.873899 6 C dxy 283 1.800172 10 C s
51 -1.743116 2 C s 320 -1.716456 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471450D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.669900 15 H s 265 10.041254 9 C dxy
350 -8.543231 16 H s 294 8.204556 10 C dxy
267 -7.932719 9 C dyy 250 6.784086 9 C s
296 6.726841 10 C dyy 330 -6.519270 14 H s
235 6.296892 8 C dxx 246 -6.195472 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517077D+00
MO Center= -2.2D+00, -1.5D+00, -4.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.500607 3 C s 51 5.379663 2 C s
134 3.929826 5 C s 225 -2.952855 8 C s
81 2.456056 3 C px 47 2.200231 2 C s
168 2.084860 6 C px 82 2.061554 3 C py
196 -1.706642 7 C s 139 1.617980 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552490D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.728145 3 C s 284 6.476537 10 C px
283 4.442451 10 C s 225 -4.413498 8 C s
254 -4.391577 9 C s 168 -4.250718 6 C px
279 4.064762 10 C s 255 4.029407 9 C px
196 3.761530 7 C s 47 -3.681407 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564587D+00
MO Center= -2.1D+00, -1.6D+00, -5.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.902930 2 C s 50 -1.721325 2 C pz
151 1.478530 5 C dyy 265 1.401051 9 C dxy
294 1.288866 10 C dxy 16 -1.248072 1 Cl px
105 1.223587 4 O s 78 1.206919 3 C py
17 -1.163011 1 Cl py 93 -1.162560 3 C dyy
Vector 230 Occ=0.000000D+00 E= 2.636182D+00
MO Center= -1.6D+00, -4.9D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.376366 2 C s 149 -3.699949 5 C dxy
250 -3.203505 9 C s 196 -3.168269 7 C s
91 -3.087905 3 C dxy 81 2.990131 3 C px
82 2.961165 3 C py 134 2.498159 5 C s
296 -2.487948 10 C dyy 279 2.365479 10 C s
Vector 231 Occ=0.000000D+00 E= 2.647512D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.713701 3 C s 51 -3.957626 2 C s
284 3.942991 10 C px 105 3.833001 4 O s
254 -3.817435 9 C s 255 3.513148 9 C px
285 -3.101980 10 C py 227 2.664629 8 C py
283 2.660950 10 C s 78 -2.579693 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675337D+00
MO Center= -1.5D+00, -3.5D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.135454 10 C s 196 4.240266 7 C s
149 -4.001686 5 C dxy 51 3.569826 2 C s
91 -3.579958 3 C dxy 138 -3.467834 5 C s
296 -3.359986 10 C dyy 250 -3.301979 9 C s
350 3.289947 16 H s 275 -3.248267 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732399D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604616 4 O s 78 -5.645202 3 C py
107 -4.474683 4 O py 47 -4.395033 2 C s
134 -4.390682 5 C s 51 -3.968373 2 C s
91 3.668196 3 C dxy 109 3.614520 4 O s
77 3.359098 3 C px 72 -3.144402 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801687D+00
MO Center= -1.1D+00, -8.5D-01, 8.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.007437 1 Cl s 105 -3.239567 4 O s
225 2.758354 8 C s 51 -2.717914 2 C s
134 2.563837 5 C s 196 -2.045455 7 C s
279 -1.610354 10 C s 78 1.572816 3 C py
22 1.493090 1 Cl s 138 1.436210 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819307D+00
MO Center= 8.9D-01, -6.4D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.142731 2 C s 6 3.125727 1 Cl s
80 2.591600 3 C s 138 2.182021 5 C s
250 2.059792 9 C s 139 1.997952 5 C px
47 -1.924007 2 C s 254 -1.860545 9 C s
196 -1.749042 7 C s 279 -1.642043 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916482D+00
MO Center= -1.9D-01, -3.9D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.987962 3 C s 47 3.055764 2 C s
300 -2.841672 11 H s 196 -2.673053 7 C s
285 -2.548391 10 C py 76 -2.282832 3 C s
256 2.186711 9 C py 284 2.044410 10 C px
51 -1.867029 2 C s 255 1.861862 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964942D+00
MO Center= 2.2D+00, 2.3D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.147559 8 C pz 279 0.967376 10 C s
216 -0.877519 8 C pz 196 -0.855802 7 C s
352 -0.853662 16 H s 302 0.839911 11 H s
76 -0.821745 3 C s 278 -0.763773 10 C pz
135 -0.745839 5 C px 168 0.701423 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972419D+00
MO Center= 1.9D+00, 5.5D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.383206 2 C s 139 2.656817 5 C px
254 -2.500879 9 C s 82 2.081397 3 C py
81 1.731522 3 C px 279 -1.683153 10 C s
283 -1.653207 10 C s 135 1.390509 5 C px
83 -1.359383 3 C pz 227 -1.310297 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986596D+00
MO Center= -2.2D-01, -3.8D-01, 5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.224438 9 C s 51 4.092246 2 C s
310 3.948113 12 H s 80 -3.431087 3 C s
340 3.324052 15 H s 134 2.685960 5 C s
77 -2.541104 3 C px 284 -2.224461 10 C px
48 2.124416 2 C px 135 -2.099791 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011720D+00
MO Center= 1.8D+00, 6.6D-02, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.862080 2 C s 254 -3.742704 9 C s
340 -3.139808 15 H s 330 -2.606163 14 H s
310 2.472235 12 H s 196 2.386708 7 C s
139 2.329267 5 C px 250 -2.030109 9 C s
252 -1.988630 9 C py 167 -1.729700 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034739D+00
MO Center= 6.8D-01, 2.4D-01, 9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.992557 2 C s 310 -2.514305 12 H s
81 1.953595 3 C px 139 1.601117 5 C px
163 1.535667 6 C s 43 1.399029 2 C s
135 -1.394639 5 C px 168 1.366109 6 C px
254 -1.200131 9 C s 83 -1.190326 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060697D+00
MO Center= 1.1D-01, -1.9D-01, 4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.183343 2 C s 300 -3.887514 11 H s
76 -3.271498 3 C s 78 2.560522 3 C py
163 2.394317 6 C s 135 -2.131531 5 C px
48 1.814352 2 C px 350 1.757627 16 H s
136 -1.484365 5 C py 77 -1.439070 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091880D+00
MO Center= -9.1D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.633712 2 C s 279 2.477464 10 C s
47 -2.294900 2 C s 196 -2.074775 7 C s
134 -1.876649 5 C s 76 1.746059 3 C s
250 -1.746345 9 C s 78 -1.611283 3 C py
310 1.523149 12 H s 254 1.186680 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134496D+00
MO Center= 6.7D-01, 9.7D-01, 1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.829667 13 H s 350 -4.190584 16 H s
163 3.878140 6 C s 281 -3.342235 10 C py
159 -3.223766 6 C s 279 -3.127494 10 C s
196 3.059079 7 C s 250 3.045339 9 C s
165 -2.734681 6 C py 192 -2.521965 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149823D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.622288 14 H s 134 3.603648 5 C s
225 3.374603 8 C s 283 -3.186663 10 C s
51 3.158313 2 C s 76 -3.005340 3 C s
222 -3.002317 8 C px 163 -2.604138 6 C s
47 2.570389 2 C s 221 2.352059 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196061D+00
MO Center= 1.2D+00, 9.7D-03, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.063481 2 C s 167 -3.875525 6 C s
135 3.722800 5 C px 47 3.564887 2 C s
221 3.481132 8 C s 254 -3.438881 9 C s
139 3.405333 5 C px 196 3.196234 7 C s
279 -3.197880 10 C s 168 -3.076755 6 C px
Vector 247 Occ=0.000000D+00 E= 3.228325D+00
MO Center= 4.6D-01, 3.1D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.579579 3 C s 225 2.477254 8 C s
284 -2.425477 10 C px 167 1.880358 6 C s
81 -1.843043 3 C px 283 -1.785925 10 C s
149 1.649030 5 C dxy 227 -1.592204 8 C py
255 -1.526105 9 C px 80 -1.509982 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248097D+00
MO Center= 1.2D+00, 2.4D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.996392 2 C s 47 1.818957 2 C s
300 -1.631488 11 H s 284 -1.473785 10 C px
221 1.438966 8 C s 196 -1.402953 7 C s
168 1.241912 6 C px 80 -1.169901 3 C s
197 1.069480 7 C px 255 -1.002773 9 C px
Vector 249 Occ=0.000000D+00 E= 3.271108D+00
MO Center= 6.8D-01, 6.3D-01, 6.5D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.510410 6 C s 168 3.189333 6 C px
196 -3.073939 7 C s 254 2.902457 9 C s
105 -2.640953 4 O s 284 -2.592969 10 C px
140 2.324264 5 C py 350 -2.121092 16 H s
296 1.917976 10 C dyy 255 -1.875916 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279890D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.309878 6 C px 196 -2.184944 7 C s
51 1.783544 2 C s 254 1.586370 9 C s
140 1.330864 5 C py 167 1.285561 6 C s
284 -1.190917 10 C px 197 1.163573 7 C px
300 -1.062545 11 H s 255 -1.043239 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303420D+00
MO Center= 4.6D-02, 7.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.373956 4 O s 80 2.707471 3 C s
167 -2.679818 6 C s 254 -2.415966 9 C s
279 2.426211 10 C s 140 -2.306887 5 C py
168 -2.284770 6 C px 221 2.206976 8 C s
109 -2.048620 4 O s 250 -2.008097 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336398D+00
MO Center= -4.3D-01, -1.3D-01, 5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.763659 2 C s 310 2.668837 12 H s
51 2.641703 2 C s 48 2.283216 2 C px
225 2.216032 8 C s 139 2.110808 5 C px
167 -1.989077 6 C s 300 -1.703150 11 H s
82 1.597058 3 C py 254 -1.578894 9 C s
Vector 253 Occ=0.000000D+00 E= 3.340143D+00
MO Center= 2.2D-01, 3.8D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.070164 4 O s 80 5.729336 3 C s
134 -3.270817 5 C s 284 3.007461 10 C px
254 -2.776126 9 C s 250 2.698995 9 C s
225 -2.648377 8 C s 47 -2.502486 2 C s
78 -2.232797 3 C py 255 2.199423 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364771D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.331226 4 O s 51 4.477786 2 C s
134 3.848212 5 C s 279 -3.678619 10 C s
80 3.405544 3 C s 221 -2.982324 8 C s
163 -2.444701 6 C s 252 2.411469 9 C py
250 2.368067 9 C s 281 -2.292078 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383793D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.801154 5 C s 221 -6.567917 8 C s
279 -6.308965 10 C s 250 6.048747 9 C s
225 4.805592 8 C s 163 -4.672895 6 C s
281 -4.155764 10 C py 252 3.634558 9 C py
283 -3.279036 10 C s 135 3.133788 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419391D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.413582 9 C s 105 -3.250183 4 O s
320 2.305791 13 H s 47 2.223731 2 C s
164 2.206124 6 C px 78 2.140807 3 C py
280 -2.010935 10 C px 279 -1.890823 10 C s
300 -1.896469 11 H s 169 -1.760418 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437619D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.560880 5 C s 300 -3.152595 11 H s
47 -2.957496 2 C s 43 2.489813 2 C s
225 2.225095 8 C s 51 -2.063235 2 C s
62 -1.917529 2 C dxy 105 -1.892324 4 O s
281 -1.719725 10 C py 283 -1.722706 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462748D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.143626 9 C s 76 -2.319442 3 C s
80 -1.827984 3 C s 134 1.826649 5 C s
283 -1.537845 10 C s 285 1.444891 10 C py
139 -1.368980 5 C px 256 -1.289249 9 C py
246 -1.279110 9 C s 284 -1.221768 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467602D+00
MO Center= 1.8D+00, 1.5D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.482558 9 C s 196 2.175412 7 C s
139 -1.896977 5 C px 80 -1.835393 3 C s
135 -1.776165 5 C px 246 -1.742837 9 C s
138 -1.707469 5 C s 136 1.527209 5 C py
330 -1.399248 14 H s 76 -1.381972 3 C s
Vector 260 Occ=0.000000D+00 E= 3.483993D+00
MO Center= 1.1D+00, 2.0D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.913986 5 C px 255 1.834189 9 C px
167 -1.617907 6 C s 139 1.560880 5 C px
226 -1.527462 8 C px 196 -1.462680 7 C s
264 1.366372 9 C dxx 80 1.351043 3 C s
281 -1.355102 10 C py 227 1.301465 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489858D+00
MO Center= 1.1D+00, 4.6D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.687311 8 C s 51 2.365808 2 C s
134 -2.351553 5 C s 105 -1.741339 4 O s
225 -1.638945 8 C s 340 -1.487636 15 H s
47 1.361248 2 C s 78 1.221814 3 C py
279 1.159966 10 C s 22 -1.060450 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499595D+00
MO Center= -6.7D-01, -5.0D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.087010 5 C s 250 3.381120 9 C s
51 -3.348877 2 C s 76 2.556646 3 C s
105 -2.478151 4 O s 135 2.433439 5 C px
225 2.429191 8 C s 163 -2.390050 6 C s
279 -2.250863 10 C s 281 -2.148167 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510019D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.127601 9 C s 51 2.290018 2 C s
47 2.134489 2 C s 76 -1.999460 3 C s
251 -1.642397 9 C px 330 -1.557633 14 H s
80 -1.543994 3 C s 164 1.448914 6 C px
246 -1.449651 9 C s 222 1.372933 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541620D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.207294 9 C s 163 -2.445890 6 C s
76 2.429583 3 C s 80 -2.382908 3 C s
225 2.095093 8 C s 284 -1.972872 10 C px
105 -1.912727 4 O s 279 -1.811653 10 C s
280 -1.550485 10 C px 136 1.270740 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558707D+00
MO Center= 1.2D+00, 4.2D-01, -8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.631672 6 C s 250 -3.917234 9 C s
279 3.496833 10 C s 138 -2.852860 5 C s
281 2.525805 10 C py 225 -2.396844 8 C s
135 -2.225800 5 C px 192 -2.054922 7 C s
196 1.948943 7 C s 254 1.856112 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561317D+00
MO Center= 6.1D-01, 2.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.292989 5 C s 279 -2.181890 10 C s
80 2.156312 3 C s 78 2.138836 3 C py
76 -2.105129 3 C s 281 -1.984928 10 C py
136 -1.858374 5 C py 254 -1.603964 9 C s
285 -1.536425 10 C py 47 1.442920 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586838D+00
MO Center= 1.2D-01, 3.4D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.025337 5 C s 51 2.589904 2 C s
78 2.120287 3 C py 136 -1.727037 5 C py
275 -1.696799 10 C s 192 -1.585655 7 C s
76 -1.334314 3 C s 350 1.337447 16 H s
296 -1.324286 10 C dyy 62 1.281777 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599179D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.877759 8 C s 134 3.704192 5 C s
221 -3.563807 8 C s 279 3.556374 10 C s
192 -2.666639 7 C s 256 2.663657 9 C py
252 2.282473 9 C py 149 -2.093205 5 C dxy
285 -2.022783 10 C py 164 1.909423 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619986D+00
MO Center= 9.0D-01, 2.2D-01, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.462397 10 C s 134 -5.769839 5 C s
250 -4.937110 9 C s 275 -3.279832 10 C s
281 3.234554 10 C py 221 2.991031 8 C s
136 2.625922 5 C py 252 -2.469370 9 C py
340 -2.261260 15 H s 246 2.140558 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647650D+00
MO Center= 1.2D+00, 4.6D-01, -9.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.086955 3 C s 221 6.006276 8 C s
192 -4.851951 7 C s 168 -4.066040 6 C px
254 -3.987244 9 C s 340 -3.535510 15 H s
135 3.453597 5 C px 252 -3.409858 9 C py
136 3.384212 5 C py 139 3.088137 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659242D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.522801 2 C s 250 -1.426595 9 C s
79 -1.330862 3 C pz 94 1.305328 3 C dyz
167 -1.306782 6 C s 49 1.235194 2 C py
310 -1.189155 12 H s 284 1.157575 10 C px
81 1.151402 3 C px 64 1.138153 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663941D+00
MO Center= 4.5D-01, 3.0D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.522840 10 C s 134 -4.152728 5 C s
250 -3.827298 9 C s 105 3.382373 4 O s
221 3.391797 8 C s 136 3.014099 5 C py
192 -2.883261 7 C s 254 -2.877903 9 C s
78 -2.592562 3 C py 139 2.381658 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671395D+00
MO Center= -2.8D-01, -2.6D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.740184 9 C s 47 -5.873199 2 C s
279 -5.357107 10 C s 221 -4.248879 8 C s
51 4.171357 2 C s 192 4.139345 7 C s
80 -3.597486 3 C s 134 3.585829 5 C s
254 3.081207 9 C s 196 -2.893798 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678135D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.413613 9 C s 134 -5.302973 5 C s
80 5.035224 3 C s 139 4.190525 5 C px
138 3.325429 5 C s 225 3.231548 8 C s
163 2.778205 6 C s 192 -2.605766 7 C s
283 -2.576546 10 C s 265 2.083234 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.694841D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.203590 3 C s 250 5.134251 9 C s
279 -4.189244 10 C s 135 4.074302 5 C px
221 -3.405050 8 C s 163 -3.007358 6 C s
51 -2.747019 2 C s 280 -2.754163 10 C px
251 -2.097594 9 C px 77 1.810294 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731103D+00
MO Center= 1.5D+00, 7.6D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.167169 10 C s 47 -3.695907 2 C s
136 3.008257 5 C py 80 -2.985635 3 C s
78 -2.591854 3 C py 134 -2.464654 5 C s
138 -2.443228 5 C s 192 -2.318103 7 C s
135 -1.825838 5 C px 281 1.830190 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735065D+00
MO Center= 1.0D+00, 5.3D-02, 7.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.435791 10 C s 136 5.046283 5 C py
134 -3.674565 5 C s 78 -3.306072 3 C py
105 2.871825 4 O s 47 -2.581632 2 C s
149 -2.312273 5 C dxy 163 -2.289304 6 C s
294 -1.691432 10 C dxy 91 -1.602995 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750929D+00
MO Center= 1.1D+00, 2.1D-01, -2.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -1.645758 9 C s 136 -1.562778 5 C py
279 -1.543416 10 C s 80 1.510126 3 C s
134 -1.474188 5 C s 310 1.478422 12 H s
139 1.383579 5 C px 44 1.199778 2 C px
300 -1.091182 11 H s 91 1.036037 3 C dxy
Vector 279 Occ=0.000000D+00 E= 3.769678D+00
MO Center= 4.0D-01, 1.3D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.069322 10 C s 250 -4.614746 9 C s
51 4.139127 2 C s 192 -4.150770 7 C s
136 3.474397 5 C py 138 -3.456171 5 C s
135 -3.168611 5 C px 196 3.002626 7 C s
80 -2.841544 3 C s 281 2.746017 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774074D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.984006 6 C s 192 -3.207469 7 C s
136 -2.223777 5 C py 221 1.955488 8 C s
134 -1.700069 5 C s 94 -1.303279 3 C dyz
250 -1.303764 9 C s 76 1.230188 3 C s
51 1.219641 2 C s 152 1.102336 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806226D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.508430 7 C s 254 -3.648764 9 C s
196 3.012227 7 C s 221 -2.432620 8 C s
77 -2.350513 3 C px 163 -2.230103 6 C s
267 2.076422 9 C dyy 340 -2.080750 15 H s
227 -1.934236 8 C py 135 -1.914832 5 C px
Vector 282 Occ=0.000000D+00 E= 3.818436D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.339599 7 C s 221 -4.124027 8 C s
279 -3.413933 10 C s 227 -2.934223 8 C py
250 2.941337 9 C s 136 -2.533723 5 C py
255 -2.538873 9 C px 196 2.463613 7 C s
76 -2.416927 3 C s 222 2.346987 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825829D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.444736 6 C s 192 -7.214882 7 C s
250 -5.830862 9 C s 134 -5.640030 5 C s
221 4.796824 8 C s 136 -4.185540 5 C py
279 3.577680 10 C s 165 -3.400385 6 C py
135 -3.377760 5 C px 254 2.758689 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848272D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.929785 5 C s 192 6.649823 7 C s
221 -5.407927 8 C s 163 -5.131426 6 C s
227 3.688285 8 C py 279 -3.609183 10 C s
194 -3.072815 7 C py 223 -2.996636 8 C py
281 -2.993443 10 C py 168 -2.697273 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868828D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.288874 7 C s 163 -9.366846 6 C s
279 -9.356630 10 C s 221 -8.418695 8 C s
134 8.028474 5 C s 250 7.196127 9 C s
135 6.066253 5 C px 281 -4.325241 10 C py
194 -3.616597 7 C py 222 3.285532 8 C px
Vector 286 Occ=0.000000D+00 E= 3.875173D+00
MO Center= 2.9D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.618238 7 C s 279 -8.273992 10 C s
51 7.322129 2 C s 250 6.720917 9 C s
225 -5.542788 8 C s 221 -5.433819 8 C s
163 -5.068034 6 C s 134 4.360890 5 C s
135 3.947418 5 C px 164 -3.367045 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915756D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.475712 3 C s 221 -4.486054 8 C s
135 4.158413 5 C px 254 -3.911785 9 C s
192 3.722470 7 C s 250 3.504863 9 C s
163 -3.070433 6 C s 279 -2.965665 10 C s
275 2.930021 10 C s 77 2.847531 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928279D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.607063 8 C s 163 -3.460610 6 C s
135 3.402379 5 C px 196 3.001524 7 C s
51 2.969260 2 C s 192 2.950000 7 C s
254 -2.802200 9 C s 76 2.728958 3 C s
279 -2.732387 10 C s 250 2.577876 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950928D+00
MO Center= 9.7D-01, 5.4D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.133656 7 C s 163 -4.080944 6 C s
192 3.024773 7 C s 254 -3.034550 9 C s
76 2.705821 3 C s 47 -2.398888 2 C s
225 -2.160091 8 C s 236 -2.127021 8 C dxy
340 2.037568 15 H s 105 2.010180 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000829D+00
MO Center= 6.5D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.628816 10 C dyy 350 -4.169958 16 H s
135 -3.763012 5 C px 149 3.202658 5 C dxy
225 -3.130115 8 C s 51 -3.038519 2 C s
340 2.812714 15 H s 265 2.688899 9 C dxy
91 2.670247 3 C dxy 267 -2.455376 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019693D+00
MO Center= 9.5D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.979178 8 C s 196 3.979442 7 C s
265 3.995824 9 C dxy 168 -3.951420 6 C px
279 -3.753114 10 C s 294 3.717886 10 C dxy
135 3.553707 5 C px 350 -3.543288 16 H s
340 3.305299 15 H s 134 2.915575 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056252D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.404358 3 C px 105 2.247914 4 O s
254 -2.218356 9 C s 167 -2.031818 6 C s
80 1.993856 3 C s 139 1.982592 5 C px
135 1.959471 5 C px 255 1.574775 9 C px
284 1.573549 10 C px 81 1.458033 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102713D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.812641 3 C s 192 2.970301 7 C s
294 -2.804897 10 C dxy 265 -2.174179 9 C dxy
51 -1.863142 2 C s 138 1.813710 5 C s
284 1.819129 10 C px 151 -1.798775 5 C dyy
163 -1.789756 6 C s 221 -1.778704 8 C s
Vector 294 Occ=0.000000D+00 E= 4.117031D+00
MO Center= 1.1D+00, 2.1D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.315052 9 C dxy 196 3.147510 7 C s
168 -2.544577 6 C px 254 -2.499990 9 C s
294 2.510513 10 C dxy 167 -2.289414 6 C s
284 2.150378 10 C px 178 -2.055112 6 C dxy
340 1.874618 15 H s 140 -1.847341 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124830D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.456072 8 C py 168 -3.924489 6 C px
283 3.929851 10 C s 136 3.677625 5 C py
294 -3.535028 10 C dxy 149 3.329694 5 C dxy
197 -3.297238 7 C px 255 3.288347 9 C px
284 3.073199 10 C px 51 -3.041084 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149892D+00
MO Center= 6.7D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.447951 9 C s 80 3.361633 3 C s
134 -2.989070 5 C s 76 2.829863 3 C s
51 -2.692415 2 C s 138 1.612209 5 C s
77 1.575246 3 C px 265 1.470991 9 C dxy
140 -1.437210 5 C py 284 1.371878 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158828D+00
MO Center= 2.0D+00, -4.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.786387 3 C s 76 1.725680 3 C s
254 -1.529918 9 C s 250 1.255620 9 C s
192 1.233183 7 C s 134 -1.198070 5 C s
51 -1.176805 2 C s 284 1.052163 10 C px
225 -1.009829 8 C s 163 -0.789177 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170935D+00
MO Center= 1.0D+00, 1.8D+00, 3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.893397 3 C s 254 -1.829031 9 C s
192 1.334438 7 C s 76 1.316779 3 C s
168 -1.320033 6 C px 221 -1.305517 8 C s
51 -1.270541 2 C s 139 1.253792 5 C px
135 1.071341 5 C px 225 1.070083 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190331D+00
MO Center= -5.2D-01, -1.0D-01, 7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.685223 5 C s 279 -5.777989 10 C s
51 4.558076 2 C s 76 -3.864006 3 C s
163 -2.625107 6 C s 281 -2.329493 10 C py
275 2.264824 10 C s 192 2.178311 7 C s
130 -2.057688 5 C s 221 -1.765965 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222426D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.423489 5 C s 279 -3.380262 10 C s
76 -2.605113 3 C s 192 2.353954 7 C s
275 1.897761 10 C s 130 -1.765705 5 C s
221 -1.718361 8 C s 91 1.604967 3 C dxy
250 1.578473 9 C s 136 -1.444455 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235096D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.881235 2 C s 196 -3.740890 7 C s
221 -3.719177 8 C s 330 -3.620273 14 H s
235 3.511312 8 C dxx 217 3.159372 8 C s
149 -2.492128 5 C dxy 279 2.492670 10 C s
225 2.178931 8 C s 267 -2.041733 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245969D+00
MO Center= 6.6D-01, -9.8D-02, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.124375 8 C s 192 4.811091 7 C s
250 4.318883 9 C s 225 3.731774 8 C s
340 3.609816 15 H s 246 -3.476705 9 C s
267 -3.133734 9 C dyy 51 -3.007947 2 C s
279 -2.818929 10 C s 217 2.499024 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249020D+00
MO Center= 1.1D+00, 4.9D-01, -3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.517579 6 C s 149 3.251263 5 C dxy
254 -2.921086 9 C s 265 -2.601975 9 C dxy
178 2.583206 6 C dxy 80 2.508300 3 C s
320 2.492704 13 H s 136 -2.458201 5 C py
134 -2.440474 5 C s 180 -2.174046 6 C dyy
Vector 304 Occ=0.000000D+00 E= 4.272779D+00
MO Center= 7.0D-01, 8.1D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.459486 13 H s 163 3.077294 6 C s
180 -2.723404 6 C dyy 159 -2.654615 6 C s
148 2.532258 5 C dxx 76 -2.485727 3 C s
51 2.467822 2 C s 178 2.439774 6 C dxy
47 2.409734 2 C s 265 2.201769 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291018D+00
MO Center= 9.0D-01, 1.8D-01, 5.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.489276 10 C s 134 7.998476 5 C s
250 6.057061 9 C s 163 -3.664398 6 C s
51 -3.606486 2 C s 130 -3.350106 5 C s
139 -2.955962 5 C px 296 2.804174 10 C dyy
148 -2.757891 5 C dxx 221 -2.607690 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332389D+00
MO Center= -9.4D-02, -5.1D-01, 6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.344906 10 C s 250 -3.924146 9 C s
47 2.702089 2 C s 221 2.609948 8 C s
51 2.554119 2 C s 254 2.464842 9 C s
275 -2.171213 10 C s 296 -2.126922 10 C dyy
225 -2.087379 8 C s 192 -2.073682 7 C s
Vector 307 Occ=0.000000D+00 E= 4.350377D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.058749 9 C s 279 -5.907671 10 C s
192 3.581962 7 C s 196 -3.392531 7 C s
148 3.221074 5 C dxx 221 -2.880805 8 C s
164 -2.804544 6 C px 320 2.546451 13 H s
168 2.507327 6 C px 251 -2.493447 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368038D+00
MO Center= 9.8D-01, 1.9D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.492853 8 C s 250 6.030399 9 C s
279 -5.054815 10 C s 196 -4.859984 7 C s
350 -4.680995 16 H s 192 4.650467 7 C s
275 4.193658 10 C s 296 3.851719 10 C dyy
159 3.690210 6 C s 246 -3.691043 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423218D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.457080 8 C s 250 -4.797565 9 C s
223 -4.519675 8 C py 252 -4.216017 9 C py
283 3.055487 10 C s 225 -2.972529 8 C s
227 2.980414 8 C py 265 2.972819 9 C dxy
281 2.940437 10 C py 255 2.880176 9 C px
Vector 310 Occ=0.000000D+00 E= 4.486935D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.696121 9 C s 196 3.597187 7 C s
246 -3.366750 9 C s 238 2.825797 8 C dyy
275 2.827783 10 C s 264 -2.705356 9 C dxx
134 -2.640981 5 C s 254 -2.610547 9 C s
280 -2.513652 10 C px 217 2.315369 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520336D+00
MO Center= 1.4D+00, 5.1D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.164925 5 C py 280 -6.033535 10 C px
223 -4.987727 8 C py 227 4.961512 8 C py
163 -4.629325 6 C s 164 4.368289 6 C px
251 -4.325593 9 C px 168 -4.297522 6 C px
165 4.232668 6 C py 197 -3.857976 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547668D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.482672 10 C dxy 350 -6.479932 16 H s
265 5.939372 9 C dxy 340 5.793086 15 H s
196 -5.010214 7 C s 279 4.906239 10 C s
254 4.507608 9 C s 296 4.419112 10 C dyy
192 4.274934 7 C s 250 -3.622429 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627788D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.094464 5 C s 151 -5.568571 5 C dyy
340 5.214587 15 H s 246 -4.509010 9 C s
163 -4.267971 6 C s 267 -4.178333 9 C dyy
130 -4.138799 5 C s 275 4.060404 10 C s
178 3.981324 6 C dxy 293 3.905818 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709195D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.694860 1 Cl s 51 -6.458562 2 C s
5 6.139662 1 Cl s 32 -4.391163 1 Cl dxx
35 -4.353956 1 Cl dyy 37 -4.339787 1 Cl dzz
4 -3.588461 1 Cl s 26 -3.049601 1 Cl dxx
29 -3.056444 1 Cl dyy 31 -3.053925 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716824D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.537213 3 C s 51 4.859949 2 C s
80 -4.646167 3 C s 178 3.985262 6 C dxy
320 3.897692 13 H s 330 -3.896668 14 H s
163 -3.768068 6 C s 254 3.778484 9 C s
148 3.742184 5 C dxx 225 -3.417346 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841946D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.358352 5 C px 250 3.195505 9 C s
80 2.897838 3 C s 320 2.720310 13 H s
138 2.688877 5 C s 178 2.611869 6 C dxy
163 -2.262471 6 C s 254 -2.240807 9 C s
196 -1.906538 7 C s 225 1.799724 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864913D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.932064 2 C s 279 2.866832 10 C s
294 2.472759 10 C dxy 350 -2.368756 16 H s
167 -2.315846 6 C s 192 -2.179558 7 C s
330 2.141292 14 H s 163 1.998210 6 C s
22 -1.926072 1 Cl s 81 1.780835 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989827D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.715768 2 C s 134 -3.185916 5 C s
139 2.600372 5 C px 178 -2.600118 6 C dxy
151 2.443281 5 C dyy 254 -2.168241 9 C s
167 -2.063967 6 C s 225 2.051672 8 C s
279 1.970567 10 C s 221 1.856034 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111660D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.928616 5 C s 80 3.820948 3 C s
139 3.601135 5 C px 225 3.383969 8 C s
196 -3.282080 7 C s 254 -2.409764 9 C s
51 -2.126055 2 C s 131 -1.908773 5 C px
285 -1.583761 10 C py 169 1.432485 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210610D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.330941 3 C pz 139 1.330918 5 C px
51 1.237432 2 C s 91 1.177569 3 C dxy
80 1.157820 3 C s 53 1.096040 2 C py
81 1.060202 3 C px 104 1.041535 4 O pz
57 0.927601 2 C dxz 255 0.920653 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227102D+00
MO Center= 7.0D-01, 1.5D+00, -9.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.655372 8 C s 168 2.523296 6 C px
254 2.252253 9 C s 140 1.898002 5 C py
226 1.804061 8 C px 167 1.730114 6 C s
189 -1.366260 7 C px 80 -1.325429 3 C s
322 1.294841 13 H s 196 -1.192209 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242992D+00
MO Center= 2.2D+00, 2.6D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.895968 5 C dxy 267 1.801965 9 C dyy
350 1.579316 16 H s 161 1.456719 6 C py
217 -1.432790 8 C s 132 1.408996 5 C py
218 1.365959 8 C px 246 1.354068 9 C s
277 1.355069 10 C py 294 -1.319874 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263208D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.041606 2 C s 225 1.794605 8 C s
283 -1.576818 10 C s 149 -1.330121 5 C dxy
80 -1.315242 3 C s 280 1.293808 10 C px
250 -1.238409 9 C s 91 -1.213094 3 C dxy
136 -1.179041 5 C py 52 1.116439 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321710D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.271551 9 C dxy 294 3.231868 10 C dxy
296 2.836590 10 C dyy 340 2.658124 15 H s
350 -2.655092 16 H s 267 -2.527811 9 C dyy
246 -2.402012 9 C s 275 2.351898 10 C s
76 -2.091616 3 C s 196 -2.041937 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375576D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.809362 5 C dxy 276 -2.424042 10 C px
227 2.370892 8 C py 51 -2.314471 2 C s
219 -2.183121 8 C py 247 -2.183323 9 C px
132 2.116885 5 C py 283 2.083821 10 C s
236 1.966099 8 C dxy 255 1.840606 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552409D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.635653 5 C dxy 47 -3.223709 2 C s
135 -3.072944 5 C px 77 -2.937225 3 C px
167 -2.532677 6 C s 51 2.151114 2 C s
196 2.082288 7 C s 138 -2.015135 5 C s
296 1.963824 10 C dyy 91 1.906793 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381282D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.533412 3 C dxy 73 2.077493 3 C px
74 -1.968377 3 C py 103 -1.875184 4 O py
151 1.876244 5 C dyy 163 1.815078 6 C s
294 1.697968 10 C dxy 72 -1.519725 3 C s
93 -1.496766 3 C dyy 102 1.469125 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958567D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.533633 2 C s 196 1.393451 7 C s
225 -1.313308 8 C s 284 1.293906 10 C px
115 1.269314 4 O dxz 167 -1.073551 6 C s
117 0.863412 4 O dyz 138 -0.819913 5 C s
283 0.784210 10 C s 255 0.738167 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023327D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.797185 2 C s 91 -1.299602 3 C dxy
139 1.284054 5 C px 196 -1.224821 7 C s
138 1.128671 5 C s 47 -1.086521 2 C s
80 1.037539 3 C s 254 -1.024983 9 C s
283 -1.029340 10 C s 169 0.984066 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194150D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.415992 4 O dyz 115 -1.164504 4 O dxz
123 -1.046023 4 O dyz 134 -0.867819 5 C s
121 0.856280 4 O dxz 136 0.817394 5 C py
94 -0.660194 3 C dyz 279 0.587715 10 C s
92 0.551938 3 C dxz 135 0.551115 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409149D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.587974 5 C dxy 80 1.365484 3 C s
91 1.322518 3 C dxy 279 -1.267792 10 C s
93 1.238372 3 C dyy 138 1.218427 5 C s
105 -1.156375 4 O s 47 1.128898 2 C s
106 -1.121204 4 O px 78 1.096674 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463933D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.313181 4 O s 134 -3.046402 5 C s
47 -2.900929 2 C s 78 -2.871016 3 C py
279 2.833958 10 C s 90 -2.508864 3 C dxx
51 -2.446306 2 C s 107 -2.411633 4 O py
93 -2.156633 3 C dyy 76 1.904909 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747617D+00
MO Center= 1.8D+00, 3.2D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566618 9 C s 275 3.250950 10 C s
217 2.999713 8 C s 130 2.771902 5 C s
159 2.505668 6 C s 188 2.461527 7 C s
279 2.345212 10 C s 250 2.282846 9 C s
80 -2.219136 3 C s 134 2.207740 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869935D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.457289 7 C s 275 -3.549023 10 C s
159 3.238467 6 C s 163 2.941623 6 C s
250 -2.709792 9 C s 246 -2.457144 9 C s
192 2.233554 7 C s 279 -1.959932 10 C s
200 -1.803422 7 C dxx 205 -1.807964 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873474D+00
MO Center= 7.8D-01, 3.6D-01, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.148011 5 C s 47 3.931395 2 C s
134 -3.226311 5 C s 217 2.995131 8 C s
221 2.736791 8 C s 76 -2.690634 3 C s
43 2.329954 2 C s 246 2.270264 9 C s
159 -2.076880 6 C s 72 -2.031271 3 C s
Vector 336 Occ=0.000000D+00 E= 8.900993D+00
MO Center= -9.9D-01, -5.1D-01, 8.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.514367 2 C s 43 5.253160 2 C s
55 -2.913959 2 C dxx 58 -2.898141 2 C dyy
60 -2.908713 2 C dzz 61 -2.720570 2 C dxx
66 -2.730178 2 C dzz 64 -2.683802 2 C dyy
254 2.017560 9 C s 196 -1.874989 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986647D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.922896 3 C s 72 5.493844 3 C s
87 -2.802509 3 C dyy 89 -2.781788 3 C dzz
84 -2.764095 3 C dxx 93 -2.606800 3 C dyy
90 -2.367452 3 C dxx 95 -2.351349 3 C dzz
51 -2.198659 2 C s 275 -1.827501 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098711D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.850229 7 C s 279 -6.522260 10 C s
192 -4.521341 7 C s 225 -4.377886 8 C s
134 4.147874 5 C s 188 -3.353958 7 C s
76 -3.265673 3 C s 250 3.275048 9 C s
254 -3.039481 9 C s 275 -2.993160 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117122D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.863099 8 C s 250 5.446401 9 C s
221 -5.097769 8 C s 163 4.886505 6 C s
254 -4.786771 9 C s 134 -4.476001 5 C s
283 -3.652079 10 C s 167 -3.329188 6 C s
139 3.027144 5 C px 159 2.931377 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221508D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.017813 7 C s 163 6.511656 6 C s
221 6.067584 8 C s 134 -5.775190 5 C s
250 -5.682775 9 C s 279 5.456156 10 C s
196 3.722135 7 C s 225 -3.696290 8 C s
188 -2.903986 7 C s 51 2.589614 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446246D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.455992 1 Cl s 5 4.840965 1 Cl s
3 -3.142782 1 Cl s 26 -2.642326 1 Cl dxx
29 -2.642607 1 Cl dyy 31 -2.641726 1 Cl dzz
51 -2.572731 2 C s 32 -2.125930 1 Cl dxx
35 -2.123324 1 Cl dyy 37 -2.124311 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793816D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.581369 4 O s 105 7.312579 4 O s
113 -3.320409 4 O dxx 116 -3.321452 4 O dyy
118 -3.316844 4 O dzz 124 -2.829780 4 O dzz
119 -2.790674 4 O dxx 122 -2.771628 4 O dyy
80 2.667617 3 C s 51 2.247452 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609817D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.691936 1 Cl py 8 2.669849 1 Cl py
12 -2.021867 1 Cl pz 9 -2.005416 1 Cl pz
14 -1.916841 1 Cl py 196 1.603741 7 C s
284 1.457575 10 C px 15 1.441826 1 Cl pz
80 1.446150 3 C s 254 -1.268235 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620921D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.817588 1 Cl px 7 2.797172 1 Cl px
13 -2.021619 1 Cl px 12 -1.920927 1 Cl pz
9 -1.907340 1 Cl pz 15 1.382555 1 Cl pz
284 -1.229787 10 C px 255 -1.154881 9 C px
283 -1.149287 10 C s 16 1.124973 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727955D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.994254 2 C s 8 -2.148836 1 Cl py
11 -2.143087 1 Cl py 9 -2.118406 1 Cl pz
12 -2.112458 1 Cl pz 7 -1.916168 1 Cl px
10 -1.911384 1 Cl px 14 1.676560 1 Cl py
15 1.656167 1 Cl pz 13 1.490434 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458721D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.391591 7 C s 254 3.130395 9 C s
279 3.028964 10 C s 196 -2.909967 7 C s
47 2.865746 2 C s 192 2.874216 7 C s
80 -2.848651 3 C s 246 2.799032 9 C s
184 -2.311346 7 C s 225 2.280873 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526160D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.864097 2 C s 43 4.689884 2 C s
39 -4.188856 2 C s 61 -3.018332 2 C dxx
64 -2.995522 2 C dyy 66 -2.988266 2 C dzz
225 2.776334 8 C s 196 -2.652367 7 C s
60 -2.581109 2 C dzz 55 -2.559213 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569532D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.063371 3 C s 221 -5.065449 8 C s
225 3.864437 8 C s 217 -3.395998 8 C s
163 3.314078 6 C s 47 -2.781658 2 C s
159 2.590692 6 C s 213 2.590531 8 C s
192 2.557602 7 C s 188 2.293406 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584159D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.456341 9 C s 196 6.171942 7 C s
254 -4.748101 9 C s 192 -4.692597 7 C s
188 -3.965665 7 C s 140 -3.684690 5 C py
168 -3.279955 6 C px 279 -3.231903 10 C s
76 2.796236 3 C s 184 2.772589 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593245D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.601532 7 C s 225 -6.071494 8 C s
279 -5.887162 10 C s 221 4.289814 8 C s
76 -4.125160 3 C s 163 3.572266 6 C s
275 -3.468280 10 C s 138 -3.428276 5 C s
159 3.225236 6 C s 134 3.063263 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613539D+01
MO Center= 6.7D-01, 7.2D-01, -2.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.099442 8 C s 221 -4.936508 8 C s
163 4.436454 6 C s 76 -4.304553 3 C s
250 4.168442 9 C s 254 -3.958529 9 C s
283 -3.922228 10 C s 72 -3.658993 3 C s
134 -3.412158 5 C s 80 3.200953 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625262D+01
MO Center= 6.6D-01, 2.3D-01, -8.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.644631 5 C s 225 -4.363462 8 C s
76 -4.231676 3 C s 130 4.010396 5 C s
275 3.514343 10 C s 126 -3.147010 5 C s
151 -2.787549 5 C dyy 250 -2.244145 9 C s
271 -2.158915 10 C s 93 2.009432 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651874D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.246413 6 C s 134 -5.529995 5 C s
192 -5.550053 7 C s 279 5.181431 10 C s
221 5.110151 8 C s 250 -5.056341 9 C s
76 4.062466 3 C s 196 3.468174 7 C s
225 -3.358478 8 C s 275 3.165073 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750505D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.391404 4 O s 101 5.180609 4 O s
97 -4.358881 4 O s 80 3.043349 3 C s
96 2.717167 4 O s 124 -2.584681 4 O dzz
119 -2.562536 4 O dxx 122 -2.553193 4 O dyy
51 2.504318 2 C s 113 -2.369059 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979142 1 Cl s 3 -1.766744 1 Cl s
1 -1.555303 1 Cl s 6 1.226606 1 Cl s
5 1.081628 1 Cl s 4 0.775796 1 Cl s
26 -0.624835 1 Cl dxx 29 -0.624872 1 Cl dyy
31 -0.624668 1 Cl dzz 51 -0.600916 2 C s
center of mass
--------------
x = -0.11087001 y = 0.00296855 z = -0.02902391
moments of inertia (a.u.)
------------------
1111.848548367702 -699.748900478726 319.732338147057
-699.748900478726 2332.175737791824 4.458676270553
319.732338147057 4.458676270553 3169.839026856484
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.833494 -0.156429 -0.156429 -1.520635
1 0 1 0 -2.860104 -1.592108 -1.592108 0.324113
1 0 0 1 0.989415 0.700858 0.700858 -0.412301
2 2 0 0 -77.018054 -612.160117 -612.160117 1147.302180
2 1 1 0 -12.648160 -178.025124 -178.025124 343.402088
2 1 0 1 2.004503 91.619168 91.619168 -181.233833
2 0 2 0 -69.948062 -288.639093 -288.639093 507.330123
2 0 1 1 1.668255 4.052599 4.052599 -6.436942
2 0 0 2 -52.519600 -66.841859 -66.841859 81.164119
Line search:
step= 1.00 grad=-2.3D-07 hess= 8.9D-08 energy= -844.005653 mode=accept
new step= 1.00 predicted energy= -844.005653
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.39012331 -1.80128010 -0.18373165
2 C 6.0000 -1.58282988 -0.73320974 1.07190102
3 C 6.0000 -0.99164147 0.53812136 0.43892386
4 O 8.0000 -1.73456061 1.51209720 0.37830513
5 C 6.0000 0.41821563 0.53764345 0.04591744
6 C 6.0000 1.11089147 1.76745006 -0.08030050
7 C 6.0000 2.45187855 1.89097263 -0.48117343
8 C 6.0000 3.08292289 0.65063201 -0.69756530
9 C 6.0000 2.47442380 -0.59631689 -0.47973726
10 C 6.0000 1.13665134 -0.66200706 -0.12940283
11 H 1.0000 -0.84962282 -1.36123195 1.56280271
12 H 1.0000 -2.37511410 -0.44372715 1.75260819
13 H 1.0000 0.53997377 2.65192307 0.18952549
14 H 1.0000 4.10485370 0.63072598 -1.08008234
15 H 1.0000 3.03250405 -1.51709098 -0.63225771
16 H 1.0000 0.64822713 -1.62381656 -0.04515750
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7710968346
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.5206351795 0.3241129585 -0.4123007636
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12875E-06
Largest S eigenvalue : 4.72426E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 5018.6
Time prior to 1st pass: 5018.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056529517 -1.37D+03 5.61D-06 4.08D-08 5045.0
d= 0,ls=0.0,diis 2 -844.0056529302 2.15D-08 4.41D-06 2.35D-07 5071.4
Total DFT energy = -844.005652930166
One electron energy = -2220.160245703412
Coulomb energy = 928.058331671554
Exchange-Corr. energy = -82.674835732900
Nuclear repulsion energy = 530.771096834591
Numeric. integr. density = 79.999962467668
Total iterative time = 52.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898639D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041016 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013671D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452959 3 C s
76 0.065748 3 C s 72 0.031317 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012571D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453218 2 C s
47 0.072425 2 C s 43 0.027441 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003772D+01
MO Center= 6.6D-01, 1.3D-01, -1.4D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.459313 5 C s 126 0.367818 5 C s
270 0.329035 10 C s 271 0.263567 10 C s
134 0.044024 5 C s 130 0.029285 5 C s
275 0.025166 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003717D+01
MO Center= 8.9D-01, -2.5D-01, -7.0D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.458949 10 C s 271 0.367652 10 C s
125 -0.329321 5 C s 126 -0.263771 5 C s
279 0.041884 10 C s 196 -0.039098 7 C s
134 -0.033751 5 C s 225 0.032450 8 C s
275 0.029240 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002979D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564568 9 C s 242 0.452392 9 C s
250 0.059341 9 C s 225 0.036151 8 C s
246 0.033884 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001709D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452825 8 C s
221 0.066023 8 C s 225 -0.056092 8 C s
217 0.031736 8 C s 196 0.025452 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001362D+01
MO Center= 1.1D+00, 1.8D+00, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452840 6 C s
163 0.056735 6 C s 159 0.034502 6 C s
167 -0.027210 6 C s 254 -0.026019 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963259D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059135 7 C s 192 0.045232 7 C s
188 0.037665 7 C s 254 0.033517 9 C s
225 0.028205 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355078D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500765 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119418D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.830954 1 Cl pz 8 0.726413 1 Cl py
7 0.550745 1 Cl px 12 0.224697 1 Cl pz
11 0.196431 1 Cl py 10 0.148929 1 Cl px
15 0.035706 1 Cl pz 14 0.031199 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109914D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.906134 1 Cl pz 8 -0.742230 1 Cl py
7 -0.388213 1 Cl px 12 0.244945 1 Cl pz
11 -0.200641 1 Cl py 10 -0.104944 1 Cl px
15 0.038269 1 Cl pz 14 -0.031332 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109773D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033655 1 Cl px 8 -0.666109 1 Cl py
10 0.279418 1 Cl px 11 -0.180062 1 Cl py
9 -0.102780 1 Cl pz 13 0.043630 1 Cl px
14 -0.028121 1 Cl py 12 -0.027784 1 Cl pz
Vector 15 Occ=2.000000D+00 E=-9.124338D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473370 4 O s 105 0.326431 4 O s
72 0.218033 3 C s 97 -0.162394 4 O s
96 -0.105404 4 O s 76 0.099214 3 C s
68 -0.097040 3 C s 103 -0.089580 4 O py
74 0.074486 3 C py 43 0.068305 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462251D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584969 1 Cl s 4 -0.327447 1 Cl s
43 0.250689 2 C s 6 0.222244 1 Cl s
3 -0.181698 1 Cl s 2 0.088969 1 Cl s
39 -0.087996 2 C s 101 -0.084678 4 O s
22 0.078095 1 Cl s 105 -0.070795 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000351D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255473 10 C s 130 0.250797 5 C s
246 0.210595 9 C s 159 0.175544 6 C s
217 0.167059 8 C s 5 -0.113221 1 Cl s
188 0.113044 7 C s 134 0.098359 5 C s
126 -0.094487 5 C s 271 -0.094159 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190368D-01
MO Center= 2.8D-01, -9.4D-02, 8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257722 1 Cl s 246 0.205942 9 C s
43 -0.201147 2 C s 72 -0.201046 3 C s
217 0.198933 8 C s 130 -0.185971 5 C s
4 -0.144307 1 Cl s 101 0.137979 4 O s
6 0.122185 1 Cl s 105 0.118825 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865891D-01
MO Center= 3.9D-01, 1.5D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256686 6 C s 43 -0.234263 2 C s
5 0.223347 1 Cl s 246 -0.205373 9 C s
130 0.168655 5 C s 4 -0.124266 1 Cl s
275 -0.111489 10 C s 6 0.107482 1 Cl s
188 0.104901 7 C s 163 0.104148 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714491D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248299 10 C s 188 -0.227311 7 C s
43 -0.215976 2 C s 217 -0.210659 8 C s
5 0.173476 1 Cl s 159 -0.147478 6 C s
279 0.108200 10 C s 130 0.098691 5 C s
4 -0.096469 1 Cl s 271 -0.092060 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818712D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243372 3 C s 217 0.211487 8 C s
159 -0.175623 6 C s 275 -0.148962 10 C s
43 -0.131013 2 C s 131 -0.125921 5 C px
101 -0.114865 4 O s 105 -0.108059 4 O s
73 0.096837 3 C px 130 0.095745 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401257D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234773 9 C s 188 -0.194370 7 C s
159 0.165591 6 C s 275 -0.163010 10 C s
132 0.138165 5 C py 219 -0.119839 8 C py
340 0.116532 15 H s 250 0.107511 9 C s
217 -0.102026 8 C s 128 0.097191 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014630D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218899 3 C s 130 -0.173166 5 C s
51 -0.168173 2 C s 188 0.149677 7 C s
105 -0.144308 4 O s 101 -0.140043 4 O s
45 0.135674 2 C py 76 0.120396 3 C s
217 -0.112339 8 C s 103 -0.102716 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798240D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139449 10 C py 196 -0.136313 7 C s
45 0.134667 2 C py 300 -0.127854 11 H s
51 -0.127198 2 C s 350 -0.126509 16 H s
167 0.123883 6 C s 44 -0.120995 2 C px
254 0.106893 9 C s 131 0.104355 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390363D-01
MO Center= 9.9D-02, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181111 2 C px 310 -0.143893 12 H s
40 0.127463 2 C px 48 0.121242 2 C px
350 -0.115234 16 H s 330 -0.114195 14 H s
309 -0.112788 12 H s 16 0.108922 1 Cl px
218 -0.106758 8 C px 277 0.100771 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302578D-01
MO Center= -7.5D-01, -4.5D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183452 1 Cl py 46 -0.175138 2 C pz
51 -0.151875 2 C s 102 -0.147137 4 O px
196 -0.137051 7 C s 74 -0.132661 3 C py
50 -0.131217 2 C pz 8 -0.119240 1 Cl py
6 -0.118168 1 Cl s 105 0.117461 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233374D-01
MO Center= -1.2D+00, -2.1D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212469 1 Cl pz 17 0.166431 1 Cl py
75 -0.141475 3 C pz 6 -0.140106 1 Cl s
9 -0.137340 1 Cl pz 45 -0.127873 2 C py
102 0.118673 4 O px 44 -0.112426 2 C px
8 -0.108386 1 Cl py 16 0.108831 1 Cl px
Vector 28 Occ=2.000000D+00 E=-3.008220D-01
MO Center= -6.6D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.192029 4 O py 105 0.180866 4 O s
73 0.168330 3 C px 188 0.142221 7 C s
99 0.136219 4 O py 107 0.130664 4 O py
101 0.122583 4 O s 69 0.116933 3 C px
131 -0.111597 5 C px 102 -0.099682 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783326D-01
MO Center= 9.3D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175773 9 C px 276 -0.169766 10 C px
103 -0.142472 4 O py 225 -0.139337 8 C s
243 0.124989 9 C px 160 0.122699 6 C px
272 -0.119619 10 C px 132 -0.116477 5 C py
340 0.107337 15 H s 189 -0.103456 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729812D-01
MO Center= 1.6D+00, 5.4D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201818 9 C py 161 0.190538 6 C py
219 -0.148039 8 C py 244 0.140416 9 C py
157 0.132594 6 C py 340 -0.124136 15 H s
252 0.118457 9 C py 132 -0.113222 5 C py
320 0.106942 13 H s 131 -0.105171 5 C px
Vector 31 Occ=2.000000D+00 E=-2.538255D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259718 2 C s 104 -0.232378 4 O pz
18 -0.200621 1 Cl pz 108 -0.197675 4 O pz
75 -0.165521 3 C pz 100 -0.158732 4 O pz
9 0.127735 1 Cl pz 21 -0.116447 1 Cl pz
79 -0.112546 3 C pz 71 -0.111649 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.343157D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180990 10 C py 350 -0.145170 16 H s
132 -0.144436 5 C py 218 0.142862 8 C px
161 0.137165 6 C py 273 0.127106 10 C py
330 0.125825 14 H s 349 -0.124558 16 H s
281 0.120435 10 C py 351 -0.106965 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094737D-01
MO Center= 4.0D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203406 1 Cl px 17 -0.160050 1 Cl py
278 -0.156037 10 C pz 19 0.139269 1 Cl px
249 -0.139055 9 C pz 7 -0.127325 1 Cl px
104 0.125218 4 O pz 196 0.122989 7 C s
225 -0.119049 8 C s 282 -0.118723 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065399D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370685 3 C s 18 0.366296 1 Cl pz
17 -0.332936 1 Cl py 51 -0.295473 2 C s
254 -0.288659 9 C s 21 0.253751 1 Cl pz
82 -0.234480 3 C py 9 -0.228111 1 Cl pz
284 0.228157 10 C px 20 -0.225628 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984833D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405082 1 Cl px 284 0.383407 10 C px
80 0.327313 3 C s 255 0.308386 9 C px
19 0.287161 1 Cl px 168 -0.267377 6 C px
254 -0.267032 9 C s 167 -0.265047 6 C s
225 -0.258911 8 C s 227 0.257807 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796514D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177136 6 C px 189 -0.162393 7 C px
218 0.157191 8 C px 320 -0.130783 13 H s
225 -0.127767 8 C s 156 0.123799 6 C px
185 -0.119818 7 C px 330 0.118415 14 H s
219 -0.114309 8 C py 214 0.109042 8 C px
Vector 37 Occ=2.000000D+00 E=-1.320841D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269726 4 O px 106 0.260671 4 O px
103 0.205677 4 O py 107 0.196150 4 O py
98 0.187255 4 O px 196 0.155679 7 C s
104 -0.150299 4 O pz 99 0.144419 4 O py
51 0.142783 2 C s 108 -0.143096 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050088D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210027 5 C pz 249 -0.188202 9 C pz
137 0.179356 5 C pz 220 -0.174324 8 C pz
253 -0.171510 9 C pz 162 0.144718 6 C pz
224 -0.140899 8 C pz 104 -0.138702 4 O pz
129 0.137818 5 C pz 108 -0.131148 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.825984D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205763 10 C pz 80 0.204176 3 C s
191 -0.200560 7 C pz 282 0.191750 10 C pz
162 -0.173803 6 C pz 284 0.171264 10 C px
195 -0.156977 7 C pz 254 -0.152712 9 C s
166 -0.151803 6 C pz 255 0.141428 9 C px
Vector 40 Occ=2.000000D+00 E=-8.169389D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.625001 9 C s 192 0.274936 7 C s
80 -0.266463 3 C s 190 0.265823 7 C py
194 0.246089 7 C py 283 0.238987 10 C s
196 -0.234946 7 C s 188 0.230482 7 C s
225 -0.231493 8 C s 139 -0.212486 5 C px
Vector 41 Occ=0.000000D+00 E= 5.576041D-02
MO Center= -7.6D-01, 5.7D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158339 7 C s 22 -0.951462 1 Cl s
139 -0.772527 5 C px 53 -0.504327 2 C py
225 -0.504530 8 C s 138 -0.436724 5 C s
352 0.419098 16 H s 285 0.399604 10 C py
54 -0.351748 2 C pz 82 -0.346599 3 C py
Vector 42 Occ=0.000000D+00 E= 8.582749D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.416624 2 C s 225 3.870867 8 C s
196 -2.557065 7 C s 312 -2.465568 12 H s
139 2.354650 5 C px 284 -2.173163 10 C px
302 -2.117794 11 H s 342 -2.063340 15 H s
254 1.904582 9 C s 256 -1.756804 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792850D-02
MO Center= 1.8D+00, -2.0D+00, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.933044 5 C px 342 -4.749460 15 H s
225 4.603977 8 C s 80 3.708376 3 C s
255 3.559455 9 C px 138 2.966636 5 C s
167 -2.939012 6 C s 254 -2.755966 9 C s
256 -2.725068 9 C py 312 2.609016 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067662D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.175528 7 C s 22 -3.397431 1 Cl s
51 3.354978 2 C s 352 3.020278 16 H s
284 2.912681 10 C px 254 -2.318878 9 C s
312 1.999496 12 H s 54 -1.810330 2 C pz
285 1.772244 10 C py 140 -1.686165 5 C py
Vector 45 Occ=0.000000D+00 E= 1.158839D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.261103 7 C s 312 -3.961754 12 H s
332 -3.930089 14 H s 352 3.480607 16 H s
302 3.302286 11 H s 285 3.000135 10 C py
226 2.973935 8 C px 52 -2.270827 2 C px
254 -2.119670 9 C s 284 1.727258 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296930D-01
MO Center= 2.5D+00, -7.8D-01, -5.4D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.082121 8 C s 80 7.806659 3 C s
226 -7.615578 8 C px 332 7.358221 14 H s
138 7.081296 5 C s 51 -6.885676 2 C s
342 -5.862582 15 H s 196 -4.994163 7 C s
254 -4.870435 9 C s 302 4.432886 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325778D-01
MO Center= 7.1D-03, 2.5D+00, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.085530 9 C s 80 -12.427936 3 C s
139 -10.341795 5 C px 322 7.551973 13 H s
284 -7.256152 10 C px 196 -7.128437 7 C s
168 5.906526 6 C px 169 -5.673586 6 C py
81 -5.357625 3 C px 140 5.369167 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419339D-01
MO Center= 1.3D+00, 4.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.461351 9 C s 322 3.418769 13 H s
168 3.300594 6 C px 352 -3.243377 16 H s
80 -3.194428 3 C s 196 -3.079778 7 C s
225 -2.980370 8 C s 140 2.577454 5 C py
342 2.394881 15 H s 169 -2.208528 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447403D-01
MO Center= 9.3D-01, -8.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.629326 16 H s 225 6.787876 8 C s
256 -5.329434 9 C py 302 -5.103914 11 H s
342 -4.948418 15 H s 285 4.909493 10 C py
283 -4.767366 10 C s 168 -3.283284 6 C px
332 3.136907 14 H s 226 -3.101128 8 C px
Vector 50 Occ=0.000000D+00 E= 1.608991D-01
MO Center= -9.7D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.821810 8 C s 283 -6.622657 10 C s
256 -5.155751 9 C py 352 5.108410 16 H s
342 -4.088451 15 H s 254 -3.848975 9 C s
167 -2.713820 6 C s 22 2.688057 1 Cl s
285 2.700733 10 C py 51 -2.399226 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643212D-01
MO Center= -9.8D-01, -3.3D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.859697 2 C s 80 -9.672118 3 C s
82 6.291048 3 C py 138 -6.021606 5 C s
196 5.812726 7 C s 285 4.921750 10 C py
256 -4.884654 9 C py 283 -4.488112 10 C s
53 4.057858 2 C py 322 -3.925225 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681315D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.131933 8 C s 283 -9.128570 10 C s
51 8.868931 2 C s 139 8.777285 5 C px
254 -7.460859 9 C s 196 -5.749284 7 C s
138 5.341546 5 C s 256 -5.248982 9 C py
54 -5.037402 2 C pz 22 -4.408695 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775065D-01
MO Center= -1.7D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.194739 7 C s 284 7.164576 10 C px
51 -7.005853 2 C s 225 -7.014225 8 C s
168 -5.158387 6 C px 138 -4.949489 5 C s
82 -4.716662 3 C py 139 -4.733344 5 C px
283 4.408799 10 C s 197 -3.720327 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851121D-01
MO Center= 2.9D-02, 2.0D-01, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.711154 7 C s 254 -15.595057 9 C s
225 -10.885214 8 C s 284 10.854022 10 C px
80 10.635925 3 C s 140 -10.447210 5 C py
168 -9.825991 6 C px 255 7.683605 9 C px
283 7.389841 10 C s 197 -5.802665 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896460D-01
MO Center= 7.2D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.755256 9 C s 80 -5.238544 3 C s
284 -3.615988 10 C px 139 -3.269101 5 C px
312 -3.183452 12 H s 196 -2.396669 7 C s
283 2.307997 10 C s 81 -2.030562 3 C px
22 1.941999 1 Cl s 54 1.821298 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966446D-01
MO Center= 4.7D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.305657 5 C px 80 17.922278 3 C s
254 -15.013452 9 C s 138 14.210699 5 C s
196 -14.089063 7 C s 225 12.977068 8 C s
51 11.915229 2 C s 167 -9.950262 6 C s
285 -7.267284 10 C py 283 -6.750151 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043857D-01
MO Center= 1.6D+00, 1.5D-01, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.600417 7 C s 225 -13.975619 8 C s
284 11.408979 10 C px 283 9.209340 10 C s
140 -7.786467 5 C py 80 7.730011 3 C s
255 7.750329 9 C px 254 -7.473457 9 C s
168 -5.317035 6 C px 197 -4.989201 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089068D-01
MO Center= 1.5D+00, -1.2D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.578448 2 C s 139 10.659544 5 C px
167 -8.902643 6 C s 255 8.206415 9 C px
225 6.045999 8 C s 342 -5.893244 15 H s
81 5.276978 3 C px 285 -5.209513 10 C py
227 5.132113 8 C py 140 -4.849978 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131500D-01
MO Center= 6.0D-01, 4.6D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.791123 2 C s 139 15.378239 5 C px
167 -12.156221 6 C s 254 -10.308366 9 C s
81 9.273732 3 C px 255 7.381683 9 C px
83 -6.839676 3 C pz 284 6.717579 10 C px
80 6.053605 3 C s 82 5.335145 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172334D-01
MO Center= 4.4D-01, -1.7D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -25.977207 8 C s 51 24.734544 2 C s
138 -16.128590 5 C s 196 12.062842 7 C s
81 10.563546 3 C px 80 -9.463145 3 C s
256 7.334694 9 C py 226 7.021573 8 C px
283 7.049925 10 C s 22 -6.769198 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.186073D-01
MO Center= -1.0D+00, -6.8D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.672737 9 C s 196 -15.911734 7 C s
283 8.142343 10 C s 140 7.314241 5 C py
256 7.286285 9 C py 284 -7.192325 10 C px
80 -7.144171 3 C s 352 -6.626506 16 H s
51 5.990998 2 C s 312 -5.281615 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255791D-01
MO Center= -3.0D-01, -1.0D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.205263 10 C s 225 -9.057997 8 C s
256 8.399862 9 C py 284 8.292555 10 C px
227 7.780242 8 C py 312 6.690293 12 H s
255 6.563157 9 C px 51 -5.251357 2 C s
285 -5.154204 10 C py 169 -4.831082 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301715D-01
MO Center= 9.3D-01, -1.4D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.431044 8 C s 256 -13.255378 9 C py
283 -11.195149 10 C s 285 10.387880 10 C py
80 -9.937833 3 C s 284 -7.950598 10 C px
342 -6.964171 15 H s 302 6.613660 11 H s
227 -6.503762 8 C py 352 6.329819 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371159D-01
MO Center= 5.7D-02, -4.8D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.440297 5 C px 80 13.295686 3 C s
254 -11.970643 9 C s 81 10.520368 3 C px
22 9.642622 1 Cl s 196 -9.517066 7 C s
285 -9.485245 10 C py 167 -8.268960 6 C s
53 8.073671 2 C py 255 8.060965 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441748D-01
MO Center= 1.6D+00, 4.7D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.234866 9 C s 80 -15.612327 3 C s
196 -15.425751 7 C s 284 -14.563816 10 C px
225 11.315093 8 C s 226 -7.658634 8 C px
139 -7.043207 5 C px 332 6.661476 14 H s
352 -6.687592 16 H s 168 5.778896 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465676D-01
MO Center= 1.1D+00, -2.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -20.088065 3 C s 51 19.455203 2 C s
138 -14.777457 5 C s 254 11.951047 9 C s
226 9.381332 8 C px 196 8.406584 7 C s
225 -8.368384 8 C s 255 -7.388248 9 C px
139 -6.806868 5 C px 302 -6.451011 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525727D-01
MO Center= 5.6D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.539308 9 C s 51 -19.358547 2 C s
139 -18.393120 5 C px 80 -16.419028 3 C s
225 -16.116240 8 C s 167 14.186956 6 C s
168 12.963711 6 C px 196 -12.277217 7 C s
140 11.249713 5 C py 283 10.934088 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585101D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.980824 2 C s 168 20.804123 6 C px
225 -19.911690 8 C s 81 16.971960 3 C px
197 15.411702 7 C px 82 14.443628 3 C py
196 -12.572107 7 C s 169 12.179350 6 C py
198 -9.526688 7 C py 227 -8.938910 8 C py
Vector 69 Occ=0.000000D+00 E= 2.617978D-01
MO Center= 1.4D+00, 4.9D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.740086 7 C s 51 6.095652 2 C s
254 -6.051412 9 C s 284 4.764823 10 C px
168 -4.300003 6 C px 167 -4.218924 6 C s
228 -3.921818 8 C pz 83 -3.524910 3 C pz
139 3.432023 5 C px 199 3.323164 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658183D-01
MO Center= 9.9D-01, 4.3D-01, 1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.275361 9 C s 80 -6.584723 3 C s
225 -6.081211 8 C s 285 6.082124 10 C py
352 5.915123 16 H s 139 -5.033347 5 C px
196 -3.830107 7 C s 342 -3.554338 15 H s
168 3.489627 6 C px 52 -2.959962 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693911D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.052920 9 C s 139 7.618432 5 C px
169 7.562621 6 C py 322 -6.632254 13 H s
22 6.138848 1 Cl s 140 -5.340191 5 C py
82 5.108371 3 C py 80 4.130562 3 C s
168 -3.893806 6 C px 227 -3.828486 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752660D-01
MO Center= 8.6D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.601893 2 C s 80 -9.031857 3 C s
284 -7.433471 10 C px 254 5.786902 9 C s
82 5.750462 3 C py 196 -5.751800 7 C s
140 4.602201 5 C py 168 4.514947 6 C px
83 -4.248671 3 C pz 141 4.050782 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.792886D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.501758 8 C s 51 -17.808276 2 C s
197 -10.489728 7 C px 81 -9.704180 3 C px
168 -9.423791 6 C px 82 -7.925322 3 C py
352 -7.603181 16 H s 255 -7.094275 9 C px
198 5.616233 7 C py 227 5.362388 8 C py
Vector 74 Occ=0.000000D+00 E= 2.856887D-01
MO Center= 1.4D+00, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.068223 8 C py 254 12.540152 9 C s
80 -11.784113 3 C s 168 -9.429708 6 C px
352 8.997359 16 H s 255 8.652899 9 C px
51 8.573351 2 C s 167 -8.330157 6 C s
285 7.896360 10 C py 138 -7.445237 5 C s
Vector 75 Occ=0.000000D+00 E= 2.929873D-01
MO Center= 6.8D-01, 3.6D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.429307 8 C s 196 14.512288 7 C s
227 -14.334161 8 C py 283 -13.645372 10 C s
80 -12.841256 3 C s 284 -12.817860 10 C px
51 12.634042 2 C s 255 -12.347122 9 C px
256 -9.559143 9 C py 254 -7.427672 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990913D-01
MO Center= 6.1D-01, 7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.326177 2 C s 225 -16.914725 8 C s
283 8.522991 10 C s 22 -8.069885 1 Cl s
254 7.083969 9 C s 256 5.989540 9 C py
83 -5.305029 3 C pz 140 5.101292 5 C py
139 4.596600 5 C px 196 -4.258758 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088468D-01
MO Center= 4.4D-01, 2.5D-02, 9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.294214 9 C s 51 -25.867900 2 C s
225 -19.887733 8 C s 283 19.739871 10 C s
139 -18.509822 5 C px 81 -16.234279 3 C px
227 14.646671 8 C py 285 12.738291 10 C py
80 -11.684167 3 C s 167 10.773215 6 C s
Vector 78 Occ=0.000000D+00 E= 3.152731D-01
MO Center= 1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.734198 3 C s 196 -26.110791 7 C s
225 -23.186598 8 C s 138 16.419948 5 C s
22 -13.977493 1 Cl s 140 12.536546 5 C py
256 12.156209 9 C py 283 11.962315 10 C s
168 10.686637 6 C px 285 -10.669243 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235633D-01
MO Center= 1.4D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.545632 2 C s 80 -34.818668 3 C s
254 34.576158 9 C s 225 -29.072325 8 C s
138 -23.521731 5 C s 140 16.126364 5 C py
168 12.380438 6 C px 283 11.777272 10 C s
226 10.432628 8 C px 139 -9.491714 5 C px
Vector 80 Occ=0.000000D+00 E= 3.277185D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.358190 8 C s 51 48.665404 2 C s
196 -45.417982 7 C s 283 -33.253036 10 C s
167 -30.948368 6 C s 82 19.275227 3 C py
81 18.236093 3 C px 139 14.380322 5 C px
198 11.943730 7 C py 80 -11.629862 3 C s
Vector 81 Occ=0.000000D+00 E= 3.344556D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.953809 9 C s 196 47.729123 7 C s
227 -40.049091 8 C py 283 -37.406327 10 C s
225 27.365916 8 C s 255 -24.834766 9 C px
256 -23.276724 9 C py 197 13.588392 7 C px
198 -10.122759 7 C py 167 9.543196 6 C s
Vector 82 Occ=0.000000D+00 E= 3.395091D-01
MO Center= 6.4D-01, 2.0D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.535381 3 C s 139 27.779348 5 C px
167 -26.717844 6 C s 255 23.887863 9 C px
227 22.099094 8 C py 254 -22.202200 9 C s
138 17.156202 5 C s 284 16.659085 10 C px
140 -13.410782 5 C py 285 -13.459876 10 C py
Vector 83 Occ=0.000000D+00 E= 3.444136D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.907029 9 C s 139 -32.348440 5 C px
225 -31.894560 8 C s 283 28.828109 10 C s
138 -23.604002 5 C s 80 -20.203655 3 C s
227 18.657706 8 C py 256 17.416003 9 C py
197 -13.164282 7 C px 51 -11.863006 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532422D-01
MO Center= 1.3D+00, 2.3D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.316171 8 C py 255 -42.202128 9 C px
167 41.495422 6 C s 80 -36.395927 3 C s
284 -36.063099 10 C px 283 -34.162289 10 C s
139 -29.313117 5 C px 197 27.624179 7 C px
225 23.226772 8 C s 140 22.354218 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617111D-01
MO Center= 1.1D+00, 9.6D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.589903 7 C s 225 -46.656694 8 C s
284 46.607637 10 C px 168 -44.207838 6 C px
283 38.184896 10 C s 138 -37.519355 5 C s
197 -34.516898 7 C px 167 -33.172608 6 C s
140 -32.137539 5 C py 255 31.128666 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694520D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.236969 6 C s 227 -29.895140 8 C py
168 23.656717 6 C px 255 -22.532645 9 C px
284 -22.637146 10 C px 197 22.211817 7 C px
256 -17.340627 9 C py 283 -16.939406 10 C s
139 -15.884762 5 C px 198 -14.559257 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823302D-01
MO Center= 8.4D-01, 1.2D+00, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.234919 6 C px 197 47.249991 7 C px
227 -44.482697 8 C py 80 37.579592 3 C s
254 -37.306987 9 C s 169 36.594077 6 C py
196 -34.819533 7 C s 225 -32.986117 8 C s
51 31.410785 2 C s 138 29.007272 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966516D-01
MO Center= -5.0D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.263009 2 C s 168 27.952485 6 C px
227 -25.721385 8 C py 197 21.685467 7 C px
225 -21.659763 8 C s 255 -19.065545 9 C px
22 -17.229671 1 Cl s 80 -16.559508 3 C s
81 16.104008 3 C px 169 15.419952 6 C py
Vector 89 Occ=0.000000D+00 E= 4.036012D-01
MO Center= 6.3D-01, -1.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 53.988865 7 C s 138 -27.130658 5 C s
168 -26.678856 6 C px 284 21.324772 10 C px
197 -18.886035 7 C px 51 16.996581 2 C s
140 -17.004089 5 C py 225 -13.949290 8 C s
169 -13.354435 6 C py 167 -12.953415 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136226D-01
MO Center= 4.6D-01, 2.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.526778 7 C s 80 -12.440713 3 C s
168 -12.434960 6 C px 138 -10.825432 5 C s
256 10.100756 9 C py 139 -8.612617 5 C px
342 8.065037 15 H s 81 -7.675712 3 C px
255 -6.717722 9 C px 51 5.186716 2 C s
Vector 91 Occ=0.000000D+00 E= 4.151215D-01
MO Center= -3.1D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.908220 2 C s 168 18.720135 6 C px
196 -16.761053 7 C s 82 16.002432 3 C py
80 -15.665804 3 C s 284 -13.739691 10 C px
254 12.973023 9 C s 256 -12.228727 9 C py
283 -11.462531 10 C s 22 -8.292351 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188582D-01
MO Center= 2.0D+00, 5.6D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.014959 3 C s 254 -24.483125 9 C s
138 18.539773 5 C s 139 16.046401 5 C px
226 -14.702240 8 C px 169 12.604962 6 C py
255 11.232706 9 C px 196 -10.032338 7 C s
332 9.059687 14 H s 284 8.773060 10 C px
Vector 93 Occ=0.000000D+00 E= 4.343359D-01
MO Center= -4.3D-01, 9.6D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.948617 7 C s 254 -23.776187 9 C s
168 -19.466056 6 C px 225 19.509635 8 C s
140 -16.503467 5 C py 139 15.212900 5 C px
256 -10.812892 9 C py 167 -10.292731 6 C s
283 -10.225517 10 C s 51 8.763791 2 C s
Vector 94 Occ=0.000000D+00 E= 4.428362D-01
MO Center= 1.2D-01, 4.7D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.999603 8 C s 254 -14.242626 9 C s
283 -14.087295 10 C s 82 12.994212 3 C py
51 11.696427 2 C s 256 -11.453384 9 C py
139 10.634096 5 C px 140 -7.233922 5 C py
227 -7.214811 8 C py 167 -5.904264 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545700D-01
MO Center= -8.1D-01, 6.2D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.653900 2 C s 139 14.101978 5 C px
167 -13.669993 6 C s 284 13.695326 10 C px
285 -12.982009 10 C py 80 12.524589 3 C s
81 12.159818 3 C px 254 -11.168779 9 C s
256 10.841244 9 C py 83 -8.635213 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676624D-01
MO Center= -1.5D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.267326 6 C px 225 -24.087459 8 C s
51 18.409750 2 C s 254 16.931456 9 C s
196 -16.671013 7 C s 140 14.692036 5 C py
167 12.939494 6 C s 226 10.958540 8 C px
197 10.788439 7 C px 80 -10.596793 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850782D-01
MO Center= -2.9D-01, 6.8D-01, 9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.221191 8 C s 80 -25.917989 3 C s
168 -23.352771 6 C px 196 20.221527 7 C s
167 -14.891305 6 C s 138 -13.303884 5 C s
283 -13.324909 10 C s 140 -12.970210 5 C py
226 -12.406682 8 C px 197 -11.047958 7 C px
Vector 98 Occ=0.000000D+00 E= 4.937335D-01
MO Center= -1.3D+00, -5.2D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.058573 2 C s 167 -13.700003 6 C s
255 10.059780 9 C px 168 -9.844524 6 C px
227 9.342911 8 C py 139 8.527351 5 C px
285 -8.153077 10 C py 284 7.274435 10 C px
197 -6.597459 7 C px 47 -6.016684 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973130D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.059227 2 C s 284 11.561044 10 C px
225 -9.412483 8 C s 167 -9.083019 6 C s
81 7.783507 3 C px 196 6.863084 7 C s
138 -6.254555 5 C s 169 6.194441 6 C py
250 -5.719825 9 C s 254 -5.697316 9 C s
Vector 100 Occ=0.000000D+00 E= 5.097020D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.040427 2 C s 80 10.995625 3 C s
254 -9.610196 9 C s 285 -9.433650 10 C py
81 9.184527 3 C px 284 7.695085 10 C px
352 -6.900747 16 H s 225 -6.336723 8 C s
167 -6.166670 6 C s 256 5.580889 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180234D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.248924 3 C s 196 -10.941647 7 C s
139 10.492393 5 C px 167 -9.629371 6 C s
255 9.028003 9 C px 227 8.812784 8 C py
81 7.714566 3 C px 76 6.851281 3 C s
82 6.401098 3 C py 138 5.961306 5 C s
Vector 102 Occ=0.000000D+00 E= 5.284728D-01
MO Center= 1.0D-01, -8.4D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.289541 7 C s 254 -13.796889 9 C s
168 -11.907280 6 C px 284 11.287991 10 C px
140 -11.123151 5 C py 139 10.776957 5 C px
255 10.330872 9 C px 167 -10.027070 6 C s
80 8.568088 3 C s 227 6.638928 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423165D-01
MO Center= -5.7D-01, -3.3D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.773302 2 C s 196 11.877690 7 C s
167 -8.388595 6 C s 138 -8.057505 5 C s
82 7.317361 3 C py 284 7.327608 10 C px
225 -7.155220 8 C s 140 -6.222314 5 C py
81 6.168132 3 C px 254 -5.486520 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562319D-01
MO Center= 6.2D-01, -2.9D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.750855 3 C s 254 -22.241622 9 C s
138 21.728753 5 C s 139 17.980557 5 C px
225 15.732613 8 C s 283 -12.495665 10 C s
196 -11.255968 7 C s 169 10.633746 6 C py
227 -8.586762 8 C py 197 8.526737 7 C px
Vector 105 Occ=0.000000D+00 E= 5.603402D-01
MO Center= -1.2D+00, -8.1D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.726645 7 C s 51 13.335950 2 C s
139 11.644724 5 C px 168 11.096191 6 C px
197 8.463766 7 C px 283 -7.804201 10 C s
169 7.433424 6 C py 81 7.303755 3 C px
227 -7.259513 8 C py 82 6.442685 3 C py
Vector 106 Occ=0.000000D+00 E= 5.659050D-01
MO Center= -3.2D-01, -9.6D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.911744 6 C s 82 -6.268072 3 C py
81 -5.533073 3 C px 140 5.361471 5 C py
279 5.049658 10 C s 51 -4.782839 2 C s
163 -4.642383 6 C s 134 4.421903 5 C s
197 3.835047 7 C px 47 3.738341 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800676D-01
MO Center= -3.1D-01, -5.7D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.835410 9 C s 80 -10.521494 3 C s
139 -9.136537 5 C px 283 8.525958 10 C s
227 7.956863 8 C py 138 -6.931092 5 C s
197 -5.525822 7 C px 134 5.147424 5 C s
169 -4.962201 6 C py 250 -4.599963 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823100D-01
MO Center= 3.1D-01, 1.3D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.561755 2 C s 163 6.730127 6 C s
225 -4.972807 8 C s 254 4.635419 9 C s
196 -4.201875 7 C s 168 4.128543 6 C px
250 -3.857580 9 C s 134 3.762139 5 C s
76 3.327251 3 C s 109 -3.338407 4 O s
Vector 109 Occ=0.000000D+00 E= 5.937437D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.332699 7 C s 139 -10.043782 5 C px
51 -7.215371 2 C s 225 -6.703564 8 C s
138 -6.511818 5 C s 82 -6.287727 3 C py
168 -6.103654 6 C px 284 4.484451 10 C px
76 -3.846893 3 C s 22 -3.519929 1 Cl s
Vector 110 Occ=0.000000D+00 E= 6.043802D-01
MO Center= 3.0D-01, -5.1D-01, -9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.058763 1 Cl s 279 5.561996 10 C s
76 4.702714 3 C s 51 -4.595502 2 C s
53 4.321498 2 C py 352 4.297390 16 H s
81 4.248253 3 C px 221 -3.928692 8 C s
255 3.492844 9 C px 82 3.291811 3 C py
Vector 111 Occ=0.000000D+00 E= 6.126302D-01
MO Center= 8.6D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.015877 3 C s 284 19.309111 10 C px
255 16.632368 9 C px 167 -14.314520 6 C s
227 14.187854 8 C py 254 -11.973664 9 C s
283 11.521224 10 C s 168 -11.404279 6 C px
197 -9.246427 7 C px 140 -9.085452 5 C py
Vector 112 Occ=0.000000D+00 E= 6.188451D-01
MO Center= -7.0D-01, -6.0D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.447268 10 C s 168 11.889136 6 C px
227 -11.634018 8 C py 255 -9.749873 9 C px
225 8.767044 8 C s 197 8.458375 7 C px
256 -7.809448 9 C py 284 -6.743113 10 C px
167 6.664198 6 C s 22 5.687774 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.243055D-01
MO Center= 5.1D-01, -8.8D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.940602 8 C s 196 -9.145883 7 C s
51 8.533449 2 C s 22 -7.125627 1 Cl s
279 6.203002 10 C s 254 4.684617 9 C s
76 -4.540376 3 C s 283 -4.556328 10 C s
138 4.458032 5 C s 140 3.588826 5 C py
Vector 114 Occ=0.000000D+00 E= 6.400041D-01
MO Center= 7.0D-01, -1.7D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.663592 6 C px 283 -17.499156 10 C s
196 -16.447863 7 C s 227 -14.396968 8 C py
51 13.239209 2 C s 197 12.906945 7 C px
255 -11.796591 9 C px 284 -11.763275 10 C px
256 -11.643569 9 C py 225 11.127919 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477555D-01
MO Center= 1.3D+00, 4.7D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.711866 3 C s 284 13.314729 10 C px
283 13.134183 10 C s 254 -12.623402 9 C s
255 11.318584 9 C px 225 -10.865545 8 C s
139 10.389659 5 C px 196 10.359954 7 C s
168 -10.153955 6 C px 285 -9.630455 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487575D-01
MO Center= -5.5D-01, -1.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.698307 6 C s 168 11.977900 6 C px
197 9.694666 7 C px 225 -9.349583 8 C s
196 -8.747931 7 C s 284 -8.360185 10 C px
227 -8.046371 8 C py 139 -7.037977 5 C px
169 6.323871 6 C py 140 6.032431 5 C py
Vector 117 Occ=0.000000D+00 E= 6.612255D-01
MO Center= 8.6D-01, 5.9D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.384728 7 C s 254 -12.332286 9 C s
284 9.265351 10 C px 80 8.886997 3 C s
225 -7.736812 8 C s 140 -7.656779 5 C py
167 -7.540572 6 C s 221 -7.192717 8 C s
250 6.518016 9 C s 279 -6.194251 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742740D-01
MO Center= 7.9D-01, -3.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.297777 8 C s 254 7.578965 9 C s
47 7.517815 2 C s 22 -5.930876 1 Cl s
196 -5.605262 7 C s 139 -4.956102 5 C px
284 -4.344822 10 C px 227 4.149620 8 C py
51 -4.084018 2 C s 76 -3.880582 3 C s
Vector 119 Occ=0.000000D+00 E= 6.779525D-01
MO Center= 8.8D-01, 2.5D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.408944 2 C s 168 16.780693 6 C px
196 -15.859878 7 C s 80 -15.108025 3 C s
254 14.472608 9 C s 284 -12.041959 10 C px
140 11.621658 5 C py 227 -11.120535 8 C py
197 11.007900 7 C px 255 -10.452750 9 C px
Vector 120 Occ=0.000000D+00 E= 6.830045D-01
MO Center= 1.7D-01, 1.5D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.421154 5 C px 138 10.187826 5 C s
47 10.061514 2 C s 225 9.905569 8 C s
196 -9.409920 7 C s 51 8.967037 2 C s
254 -7.673779 9 C s 80 6.632671 3 C s
283 -6.620012 10 C s 169 5.910931 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881235D-01
MO Center= 4.3D-01, 3.8D-02, 7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.160551 2 C s 225 -15.216319 8 C s
284 11.451221 10 C px 139 10.856593 5 C px
80 9.372229 3 C s 81 9.209976 3 C px
283 8.706964 10 C s 256 8.409445 9 C py
167 -7.892916 6 C s 285 -7.179090 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039466D-01
MO Center= 1.1D+00, 2.7D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.451495 8 C s 196 -10.053540 7 C s
283 -6.555653 10 C s 284 -6.533903 10 C px
138 6.295328 5 C s 6 4.772850 1 Cl s
22 -3.315429 1 Cl s 256 -2.845975 9 C py
250 2.823992 9 C s 47 2.463151 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094629D-01
MO Center= -1.5D-01, -2.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.855166 9 C s 80 20.267529 3 C s
284 13.087058 10 C px 196 11.224305 7 C s
51 -8.808975 2 C s 225 -8.363865 8 C s
139 8.175516 5 C px 140 -8.037660 5 C py
255 7.157933 9 C px 6 6.370684 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200819D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.999441 8 C s 196 -10.051510 7 C s
284 -7.070562 10 C px 51 -6.167223 2 C s
283 -5.009060 10 C s 254 4.847535 9 C s
138 4.729383 5 C s 76 -3.548289 3 C s
80 -3.269114 3 C s 81 -3.238419 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251336D-01
MO Center= 8.4D-01, -3.1D-02, 8.9D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.362804 3 C s 80 -5.680810 3 C s
283 -5.172242 10 C s 255 -4.974184 9 C px
225 4.903853 8 C s 227 -4.720736 8 C py
279 4.338164 10 C s 284 -4.262000 10 C px
6 -4.132629 1 Cl s 256 -3.711304 9 C py
Vector 126 Occ=0.000000D+00 E= 7.286929D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.176347 8 C s 51 15.347261 2 C s
192 -9.632377 7 C s 255 9.299355 9 C px
82 8.409552 3 C py 81 8.276714 3 C px
76 -7.912291 3 C s 283 7.455198 10 C s
140 -6.640242 5 C py 227 6.246177 8 C py
Vector 127 Occ=0.000000D+00 E= 7.480066D-01
MO Center= 1.5D-01, -5.8D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.020250 2 C s 80 -16.927277 3 C s
284 -14.488437 10 C px 255 -13.304840 9 C px
76 -12.391103 3 C s 227 -11.445778 8 C py
168 10.628402 6 C px 254 9.952202 9 C s
140 9.012844 5 C py 197 8.785968 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565682D-01
MO Center= 7.6D-01, 5.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.322788 2 C s 168 10.510705 6 C px
80 10.378993 3 C s 225 -8.993968 8 C s
81 8.923288 3 C px 196 -8.962157 7 C s
279 8.006581 10 C s 254 -7.687149 9 C s
250 -7.583181 9 C s 169 7.416154 6 C py
Vector 129 Occ=0.000000D+00 E= 7.674132D-01
MO Center= 1.2D+00, 3.3D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.364061 2 C s 225 -14.768987 8 C s
196 13.843412 7 C s 227 -12.922277 8 C py
80 -12.492946 3 C s 167 11.270932 6 C s
138 -11.202078 5 C s 255 -11.005610 9 C px
139 -10.925656 5 C px 197 8.424099 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704444D-01
MO Center= 1.1D+00, 1.5D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.294769 3 C s 51 -16.810080 2 C s
284 9.739831 10 C px 254 -9.406836 9 C s
138 8.845730 5 C s 225 -7.242058 8 C s
256 6.991135 9 C py 285 -6.457532 10 C py
255 6.006095 9 C px 283 5.976944 10 C s
Vector 131 Occ=0.000000D+00 E= 7.798236D-01
MO Center= 6.2D-01, 9.9D-02, -9.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.512486 2 C s 139 15.414968 5 C px
80 14.687815 3 C s 254 -13.684335 9 C s
285 -9.863722 10 C py 163 9.000839 6 C s
81 8.278515 3 C px 167 -8.154326 6 C s
192 -7.579747 7 C s 196 -7.261057 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828388D-01
MO Center= 2.0D+00, 3.2D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.762562 8 C s 196 -18.704239 7 C s
51 -18.254261 2 C s 221 -15.987350 8 C s
284 -13.074774 10 C px 226 -11.134876 8 C px
138 10.933229 5 C s 283 -10.834551 10 C s
250 10.352158 9 C s 254 8.247863 9 C s
Vector 133 Occ=0.000000D+00 E= 7.927680D-01
MO Center= 1.6D+00, 6.3D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.558740 8 C s 283 -22.535638 10 C s
254 -22.368241 9 C s 221 -14.728916 8 C s
139 14.438355 5 C px 138 14.239808 5 C s
80 12.370297 3 C s 250 11.584194 9 C s
256 -10.834615 9 C py 227 -8.777550 8 C py
Vector 134 Occ=0.000000D+00 E= 8.005228D-01
MO Center= 1.0D+00, -6.8D-03, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.283687 7 C s 51 -17.768973 2 C s
139 -17.684552 5 C px 225 -16.078881 8 C s
138 -14.925439 5 C s 192 -12.514637 7 C s
168 -11.324615 6 C px 163 10.103320 6 C s
167 9.332832 6 C s 80 -8.680114 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102656D-01
MO Center= 4.0D-02, 1.9D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.798646 2 C s 138 -10.306134 5 C s
80 -10.249236 3 C s 196 8.497716 7 C s
22 -7.205098 1 Cl s 221 6.880454 8 C s
225 -6.103569 8 C s 192 -5.330621 7 C s
54 -4.880942 2 C pz 301 -4.354444 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120860D-01
MO Center= 8.1D-01, -8.8D-02, -4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.778298 2 C s 196 23.769599 7 C s
138 -13.818149 5 C s 254 -11.421133 9 C s
82 9.475829 3 C py 80 -9.275048 3 C s
167 -8.890450 6 C s 226 8.440647 8 C px
285 8.143715 10 C py 81 8.046605 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202587D-01
MO Center= 1.3D+00, 5.2D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.387992 9 C s 225 19.854790 8 C s
139 14.705884 5 C px 196 14.658821 7 C s
168 -14.154148 6 C px 140 -12.287077 5 C py
167 -12.116449 6 C s 256 -10.431966 9 C py
283 -10.077582 10 C s 250 9.048485 9 C s
Vector 138 Occ=0.000000D+00 E= 8.281058D-01
MO Center= 1.5D+00, 1.3D+00, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.875141 8 C s 254 -17.055896 9 C s
139 12.222667 5 C px 80 11.822036 3 C s
168 -10.672004 6 C px 226 -10.471482 8 C px
283 -9.736167 10 C s 138 9.114288 5 C s
140 -8.398279 5 C py 169 7.781468 6 C py
Vector 139 Occ=0.000000D+00 E= 8.293976D-01
MO Center= 1.1D+00, 6.7D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.732066 8 C s 167 12.248972 6 C s
168 12.097800 6 C px 254 11.531776 9 C s
139 -9.948845 5 C px 192 -8.899946 7 C s
140 8.640447 5 C py 80 -8.166415 3 C s
284 -8.146715 10 C px 250 7.380284 9 C s
Vector 140 Occ=0.000000D+00 E= 8.421559D-01
MO Center= 7.5D-01, 8.7D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 20.998290 9 C s 80 -13.926166 3 C s
196 -13.115840 7 C s 139 -10.522070 5 C px
140 9.132790 5 C py 134 7.817201 5 C s
51 7.604612 2 C s 284 -7.215665 10 C px
168 6.335803 6 C px 221 -5.431693 8 C s
Vector 141 Occ=0.000000D+00 E= 8.523151D-01
MO Center= 5.0D-01, 2.2D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.450856 9 C s 225 -11.656765 8 C s
134 -11.193813 5 C s 256 9.728170 9 C py
283 9.357225 10 C s 76 9.279134 3 C s
196 -8.955656 7 C s 250 -8.228847 9 C s
51 7.873377 2 C s 227 5.873493 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543585D-01
MO Center= 9.6D-01, 3.2D-01, 6.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.015254 9 C s 76 -11.611580 3 C s
51 -9.665838 2 C s 196 -9.684943 7 C s
168 8.706648 6 C px 167 8.422597 6 C s
284 -8.398296 10 C px 279 -7.904467 10 C s
80 -6.832525 3 C s 139 -6.112558 5 C px
Vector 143 Occ=0.000000D+00 E= 8.701305D-01
MO Center= 7.5D-01, 1.3D-01, -9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.240238 5 C s 80 -6.861428 3 C s
192 -6.114880 7 C s 196 5.719040 7 C s
225 5.426568 8 C s 221 -4.918047 8 C s
138 -3.621762 5 C s 81 -3.549461 3 C px
169 -3.543786 6 C py 281 -3.554252 10 C py
Vector 144 Occ=0.000000D+00 E= 8.772379D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.480771 6 C s 51 8.088288 2 C s
196 -7.883676 7 C s 225 6.144436 8 C s
254 5.077107 9 C s 76 -5.016662 3 C s
279 -4.305177 10 C s 82 3.899808 3 C py
284 -3.911476 10 C px 167 -3.654157 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866666D-01
MO Center= 5.0D-01, 5.3D-01, -5.1D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.754806 3 C s 138 8.799182 5 C s
279 8.210153 10 C s 196 -7.247735 7 C s
254 -6.756884 9 C s 168 6.116552 6 C px
163 -5.988853 6 C s 197 5.711307 7 C px
225 -4.576997 8 C s 109 -4.221917 4 O s
Vector 146 Occ=0.000000D+00 E= 9.101482D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.133590 3 C s 139 4.415515 5 C px
284 4.161019 10 C px 254 -3.995325 9 C s
192 3.397206 7 C s 255 3.024126 9 C px
6 -2.700232 1 Cl s 283 2.666910 10 C s
168 -2.640105 6 C px 167 -2.598433 6 C s
Vector 147 Occ=0.000000D+00 E= 9.224904D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.249774 6 C s 192 -15.866524 7 C s
279 15.044855 10 C s 250 -14.203105 9 C s
134 -13.366706 5 C s 221 12.588420 8 C s
227 8.394663 8 C py 254 7.861505 9 C s
255 6.726292 9 C px 225 -6.037474 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382570D-01
MO Center= 3.1D-01, 8.8D-02, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.943262 6 C s 192 -12.745105 7 C s
51 8.302350 2 C s 80 -7.416658 3 C s
227 -6.601179 8 C py 168 6.291660 6 C px
255 -6.050723 9 C px 134 -5.767391 5 C s
221 5.421445 8 C s 139 -5.373801 5 C px
Vector 149 Occ=0.000000D+00 E= 9.602846D-01
MO Center= 9.2D-01, 1.4D-01, -1.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.259681 5 C px 196 -11.042720 7 C s
51 10.744466 2 C s 80 9.931358 3 C s
47 -8.101350 2 C s 192 7.094966 7 C s
138 6.941749 5 C s 254 -5.735343 9 C s
168 5.531330 6 C px 81 5.235704 3 C px
Vector 150 Occ=0.000000D+00 E= 9.636953D-01
MO Center= 4.8D-01, -9.3D-02, -9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.679692 8 C py 80 10.758314 3 C s
283 10.216788 10 C s 255 9.679498 9 C px
284 9.577383 10 C px 225 -7.558540 8 C s
51 -7.360815 2 C s 256 7.149961 9 C py
197 -6.776795 7 C px 167 -6.579340 6 C s
Vector 151 Occ=0.000000D+00 E= 9.730715D-01
MO Center= 9.4D-01, 7.3D-01, -9.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.994193 2 C s 168 -11.942482 6 C px
225 10.811546 8 C s 197 -9.925785 7 C px
227 9.544320 8 C py 167 -8.158932 6 C s
165 7.447506 6 C py 51 -6.670617 2 C s
80 -6.403786 3 C s 221 -5.903695 8 C s
Vector 152 Occ=0.000000D+00 E= 9.928955D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.469872 6 C px 283 -7.342021 10 C s
51 6.542431 2 C s 196 -6.427818 7 C s
227 -5.541837 8 C py 197 5.055805 7 C px
82 4.670375 3 C py 225 4.601822 8 C s
81 4.368208 3 C px 163 4.383378 6 C s
Vector 153 Occ=0.000000D+00 E= 1.010998D+00
MO Center= 5.9D-01, 6.6D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.485760 8 C s 134 4.668289 5 C s
196 3.498534 7 C s 168 -3.027450 6 C px
279 -2.769754 10 C s 80 -2.584416 3 C s
81 -2.316784 3 C px 283 -1.977014 10 C s
139 -1.957283 5 C px 51 -1.856996 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018503D+00
MO Center= 4.5D-01, 1.3D-01, 8.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.849537 5 C py 163 -10.676412 6 C s
284 9.923602 10 C px 167 -8.717063 6 C s
280 -8.731144 10 C px 168 -8.302832 6 C px
227 7.994667 8 C py 255 7.704488 9 C px
47 -7.561455 2 C s 80 7.364458 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035427D+00
MO Center= 6.1D-01, 3.5D-01, 3.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.305734 2 C s 192 -9.226084 7 C s
279 7.096521 10 C s 51 -6.245406 2 C s
250 -5.674089 9 C s 221 5.069942 8 C s
167 4.904877 6 C s 76 -4.854258 3 C s
284 -4.305171 10 C px 225 4.150957 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077727D+00
MO Center= 5.0D-01, -8.6D-03, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.397053 5 C s 76 -8.700712 3 C s
51 -5.454309 2 C s 225 4.604007 8 C s
254 4.408568 9 C s 284 -4.329362 10 C px
196 -4.109343 7 C s 77 -3.957338 3 C px
163 -3.768861 6 C s 279 -3.184278 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086058D+00
MO Center= 3.8D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.705847 5 C s 136 -8.251276 5 C py
78 7.602854 3 C py 254 7.037075 9 C s
109 -5.885833 4 O s 139 -5.608766 5 C px
163 5.477224 6 C s 168 -4.891266 6 C px
80 -4.183402 3 C s 227 4.150094 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133708D+00
MO Center= 1.1D+00, 3.3D-03, 8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.399517 9 C s 221 18.958878 8 C s
192 -18.377175 7 C s 134 -17.051535 5 C s
279 15.945844 10 C s 163 14.343554 6 C s
252 -9.685593 9 C py 222 -8.725485 8 C px
80 8.028347 3 C s 47 7.981974 2 C s
Vector 159 Occ=0.000000D+00 E= 1.149706D+00
MO Center= 8.7D-01, 2.9D-01, 2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.632243 10 C s 250 -11.836928 9 C s
136 6.820756 5 C py 221 6.803187 8 C s
135 -5.985628 5 C px 281 5.809649 10 C py
163 -4.876969 6 C s 168 4.869450 6 C px
227 -4.782327 8 C py 197 4.742137 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153899D+00
MO Center= 1.2D-01, -9.1D-03, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.613504 5 C px 163 -6.360699 6 C s
77 5.866296 3 C px 76 5.429683 3 C s
168 -5.102548 6 C px 196 4.886681 7 C s
283 4.743383 10 C s 284 4.763871 10 C px
250 4.688646 9 C s 192 4.357657 7 C s
Vector 161 Occ=0.000000D+00 E= 1.168013D+00
MO Center= 4.7D-01, 1.5D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.970291 10 C s 250 -12.285210 9 C s
221 11.233099 8 C s 254 10.908108 9 C s
80 -8.693318 3 C s 192 -8.602165 7 C s
139 -8.241093 5 C px 281 8.122570 10 C py
136 7.482583 5 C py 135 -6.165315 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182134D+00
MO Center= 2.8D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.309276 3 C s 136 7.087100 5 C py
80 -6.982825 3 C s 135 6.956571 5 C px
134 -6.604619 5 C s 163 -6.414051 6 C s
279 6.405539 10 C s 221 5.713949 8 C s
196 4.996986 7 C s 225 4.843281 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194629D+00
MO Center= 7.7D-01, -6.6D-02, 4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.026277 9 C s 134 8.438769 5 C s
76 -7.748213 3 C s 139 -7.110382 5 C px
135 -6.114053 5 C px 80 -5.420914 3 C s
51 -5.308176 2 C s 283 4.427455 10 C s
279 4.235924 10 C s 82 -3.754219 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199129D+00
MO Center= 5.8D-01, 4.9D-01, 3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.501053 10 C s 136 7.851441 5 C py
254 7.827524 9 C s 192 -7.473163 7 C s
138 -7.293838 5 C s 164 7.260026 6 C px
134 -6.972639 5 C s 139 -6.741156 5 C px
80 -6.390693 3 C s 135 -6.213559 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224917D+00
MO Center= 1.2D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.618595 9 C s 80 5.362677 3 C s
225 -4.370093 8 C s 76 -4.347027 3 C s
196 -4.183520 7 C s 136 -3.143389 5 C py
109 3.104903 4 O s 284 2.949515 10 C px
138 2.928909 5 C s 51 -2.774618 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235826D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -4.863195 10 C s 163 4.679349 6 C s
80 -2.292648 3 C s 82 2.213831 3 C py
136 -2.224825 5 C py 81 2.087480 3 C px
51 2.053825 2 C s 221 -2.035266 8 C s
281 -1.946994 10 C py 192 -1.925362 7 C s
Vector 167 Occ=0.000000D+00 E= 1.242914D+00
MO Center= 3.0D-01, 4.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.637812 5 C s 163 -13.537215 6 C s
192 13.533042 7 C s 279 -11.315780 10 C s
250 10.627126 9 C s 135 9.375004 5 C px
221 -8.600939 8 C s 281 -7.694279 10 C py
252 6.177366 9 C py 164 -6.032634 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252073D+00
MO Center= 1.6D-01, 2.9D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.046345 6 C s 134 -9.687230 5 C s
167 9.733264 6 C s 51 -8.002372 2 C s
139 -7.973302 5 C px 221 7.507263 8 C s
47 -7.393083 2 C s 168 7.383323 6 C px
80 -6.551634 3 C s 254 6.460897 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263066D+00
MO Center= -5.2D-01, 3.7D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.888081 5 C px 80 6.055612 3 C s
284 4.911516 10 C px 134 -4.791729 5 C s
279 4.805366 10 C s 250 -4.610227 9 C s
254 -4.560461 9 C s 167 -4.470304 6 C s
285 -4.152170 10 C py 255 3.830720 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277307D+00
MO Center= 6.3D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.089954 10 C s 76 -10.844696 3 C s
135 -10.620218 5 C px 51 -8.994617 2 C s
221 7.551928 8 C s 139 -6.945977 5 C px
254 6.645797 9 C s 77 -6.123116 3 C px
82 -5.720294 3 C py 167 5.285072 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289343D+00
MO Center= -7.7D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.289657 10 C s 134 -15.136695 5 C s
250 -12.109765 9 C s 221 9.847038 8 C s
163 9.202814 6 C s 192 -8.953159 7 C s
281 8.092621 10 C py 135 -8.028699 5 C px
196 6.688911 7 C s 251 5.322081 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297248D+00
MO Center= -1.0D+00, 3.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.755053 2 C s 105 -5.756462 4 O s
134 -5.424186 5 C s 51 -4.833425 2 C s
78 4.570513 3 C py 80 3.638734 3 C s
254 -3.180084 9 C s 192 -2.993535 7 C s
76 -2.967494 3 C s 6 -2.805922 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315121D+00
MO Center= 2.1D-01, 2.8D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.631562 2 C s 225 -10.241596 8 C s
47 9.783094 2 C s 279 -7.035129 10 C s
76 -6.437382 3 C s 81 5.882486 3 C px
136 -5.389892 5 C py 80 4.883396 3 C s
78 4.793219 3 C py 254 -4.314148 9 C s
Vector 174 Occ=0.000000D+00 E= 1.315681D+00
MO Center= 5.7D-01, 6.5D-01, 5.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.282690 9 C s 76 10.545218 3 C s
167 -9.124149 6 C s 51 8.902846 2 C s
279 8.584444 10 C s 284 7.721865 10 C px
196 7.550945 7 C s 134 -6.834245 5 C s
138 -6.586303 5 C s 227 6.098385 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335185D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.963357 10 C s 51 3.902231 2 C s
192 -3.826721 7 C s 80 -3.645379 3 C s
283 -3.037537 10 C s 196 -2.876274 7 C s
47 2.839627 2 C s 140 2.824078 5 C py
284 -2.832735 10 C px 168 2.773208 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347425D+00
MO Center= 9.0D-01, 1.2D+00, -4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.356526 7 C s 279 -10.548003 10 C s
76 8.761343 3 C s 164 -7.834737 6 C px
135 7.733710 5 C px 134 -6.969501 5 C s
225 -6.931508 8 C s 196 -6.667448 7 C s
80 6.495320 3 C s 163 -5.462165 6 C s
Vector 177 Occ=0.000000D+00 E= 1.359052D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.411283 5 C s 250 -8.293266 9 C s
227 6.714946 8 C py 167 -6.325550 6 C s
80 -6.152931 3 C s 197 -5.946445 7 C px
254 5.750491 9 C s 168 -5.648158 6 C px
223 -5.011814 8 C py 138 -4.717404 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365825D+00
MO Center= 5.7D-01, 3.8D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.355722 7 C s 227 7.324417 8 C py
279 -7.336315 10 C s 167 -7.142021 6 C s
251 -6.183714 9 C px 255 6.209136 9 C px
168 -5.667744 6 C px 223 -5.649976 8 C py
47 -5.253066 2 C s 105 4.794784 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384432D+00
MO Center= 2.5D-01, 5.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.925237 3 C s 51 -13.153477 2 C s
225 11.870729 8 C s 134 -11.272340 5 C s
135 9.849558 5 C px 168 -9.120760 6 C px
163 -8.806539 6 C s 77 8.111029 3 C px
221 6.332208 8 C s 192 -5.605765 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396456D+00
MO Center= -4.2D-01, 6.2D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.456615 2 C s 82 4.814286 3 C py
250 -4.781192 9 C s 280 4.713098 10 C px
163 4.659445 6 C s 78 4.169261 3 C py
136 -3.957623 5 C py 135 -3.926722 5 C px
221 3.435470 8 C s 134 3.382014 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401815D+00
MO Center= -2.5D-01, 6.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.341122 3 C s 254 6.068796 9 C s
196 -5.812922 7 C s 81 -5.591350 3 C px
51 -5.452622 2 C s 47 5.400437 2 C s
136 -5.425951 5 C py 167 5.246959 6 C s
163 4.501689 6 C s 78 3.976918 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419863D+00
MO Center= 3.8D-01, 8.4D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.982113 2 C s 192 -5.546539 7 C s
134 -5.236866 5 C s 77 3.130594 3 C px
135 2.927455 5 C px 225 2.837580 8 C s
138 2.675001 5 C s 283 -2.536625 10 C s
227 -2.498765 8 C py 254 -2.468513 9 C s
Vector 183 Occ=0.000000D+00 E= 1.439469D+00
MO Center= 1.1D+00, 7.6D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.655975 9 C s 280 -7.423908 10 C px
251 -6.291069 9 C px 196 5.244747 7 C s
279 -4.991998 10 C s 225 -4.664866 8 C s
136 4.084897 5 C py 138 -3.542534 5 C s
168 -3.382754 6 C px 283 3.269740 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456310D+00
MO Center= 6.7D-01, 4.0D-01, -3.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.306844 5 C s 279 -10.381574 10 C s
163 -9.250911 6 C s 105 -8.961762 4 O s
76 8.402519 3 C s 168 -4.994992 6 C px
283 4.856534 10 C s 280 -4.690918 10 C px
80 -4.651106 3 C s 221 4.608051 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464647D+00
MO Center= -4.6D-02, -1.4D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.198045 3 C s 254 -7.859865 9 C s
250 7.453372 9 C s 284 7.277054 10 C px
192 6.238290 7 C s 280 -6.031891 10 C px
225 -5.634684 8 C s 255 5.465234 9 C px
139 5.040270 5 C px 283 4.989951 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470081D+00
MO Center= 1.0D+00, 1.6D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.497051 10 C s 134 -10.534536 5 C s
254 -8.334658 9 C s 225 6.964705 8 C s
80 6.704129 3 C s 139 6.240875 5 C px
163 -6.123915 6 C s 283 -5.395783 10 C s
192 4.925177 7 C s 138 4.713594 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485541D+00
MO Center= 9.8D-01, 5.5D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.880831 10 C s 225 7.293511 8 C s
250 -6.593468 9 C s 134 -6.305227 5 C s
136 5.220249 5 C py 283 -5.060442 10 C s
76 -4.740541 3 C s 256 -4.629352 9 C py
51 4.516860 2 C s 196 -4.308302 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498439D+00
MO Center= 1.1D+00, 1.2D-01, -8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.683644 7 C s 225 -7.494276 8 C s
76 6.855025 3 C s 250 -6.315694 9 C s
284 6.146288 10 C px 51 5.466647 2 C s
105 4.915866 4 O s 77 4.730369 3 C px
279 4.179377 10 C s 254 -4.121508 9 C s
Vector 189 Occ=0.000000D+00 E= 1.505037D+00
MO Center= 9.6D-01, -3.5D-01, -5.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.269655 10 C s 250 -8.656193 9 C s
80 -7.413811 3 C s 134 -7.177472 5 C s
192 7.059073 7 C s 76 6.097553 3 C s
275 -4.731146 10 C s 254 4.508291 9 C s
138 -4.161845 5 C s 47 4.006303 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509405D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.635292 9 C s 192 -7.777591 7 C s
221 -6.228709 8 C s 223 5.315548 8 C py
252 4.201166 9 C py 279 4.193546 10 C s
134 3.393024 5 C s 196 3.156254 7 C s
227 -2.969449 8 C py 283 -2.646480 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516273D+00
MO Center= 1.2D+00, 1.6D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.250316 5 C s 250 -11.007381 9 C s
80 -9.549605 3 C s 139 -8.229625 5 C px
254 8.120301 9 C s 280 7.858901 10 C px
279 6.290817 10 C s 251 6.096299 9 C px
76 -4.735260 3 C s 285 4.629078 10 C py
Vector 192 Occ=0.000000D+00 E= 1.525563D+00
MO Center= 1.3D+00, 5.2D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.389945 9 C s 221 -11.726479 8 C s
163 10.268519 6 C s 252 8.155870 9 C py
136 -7.790651 5 C py 223 7.455130 8 C py
227 -7.093027 8 C py 76 7.036335 3 C s
283 -6.847823 10 C s 255 -6.721123 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545057D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.605599 8 C s 250 6.985287 9 C s
139 6.635770 5 C px 134 -6.334089 5 C s
167 -5.848032 6 C s 51 5.052847 2 C s
221 -4.904898 8 C s 227 3.893970 8 C py
223 -3.704070 8 C py 80 3.670019 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547274D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.369552 5 C s 192 -7.888354 7 C s
80 6.205920 3 C s 163 -6.014367 6 C s
255 5.909761 9 C px 225 -4.725400 8 C s
221 4.675228 8 C s 51 -4.300062 2 C s
283 4.129532 10 C s 222 -3.768861 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561993D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.374053 5 C py 163 -6.875753 6 C s
165 6.337355 6 C py 164 6.238338 6 C px
135 6.185360 5 C px 196 6.128137 7 C s
134 5.984365 5 C s 51 5.824163 2 C s
167 -5.847815 6 C s 105 5.646888 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574863D+00
MO Center= 1.3D+00, 3.5D-01, -6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.847011 10 C s 221 6.766870 8 C s
136 6.556677 5 C py 192 -6.162446 7 C s
250 -5.734714 9 C s 252 -4.446279 9 C py
164 3.821677 6 C px 223 -3.662558 8 C py
281 3.444280 10 C py 255 3.254314 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581106D+00
MO Center= 1.2D+00, 5.4D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.515150 8 C s 80 -9.183807 3 C s
254 7.556496 9 C s 138 -6.892519 5 C s
169 -6.379065 6 C py 196 6.209177 7 C s
192 -5.215115 7 C s 197 -4.931209 7 C px
139 -4.883810 5 C px 285 4.599170 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599525D+00
MO Center= -4.5D-02, -2.1D-01, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.279232 2 C s 283 -7.130107 10 C s
225 6.431468 8 C s 254 -6.440252 9 C s
196 5.997142 7 C s 250 -5.374856 9 C s
136 -5.323188 5 C py 280 5.099835 10 C px
227 -4.873937 8 C py 221 -4.793870 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626744D+00
MO Center= 1.3D-01, 4.4D-01, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.041185 5 C py 279 9.324765 10 C s
163 -8.113729 6 C s 192 7.289094 7 C s
281 6.890209 10 C py 168 -6.626557 6 C px
196 6.500486 7 C s 76 6.279816 3 C s
165 5.274964 6 C py 78 -4.611517 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635642D+00
MO Center= 1.2D+00, 4.6D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.798070 7 C s 134 13.185587 5 C s
279 -11.403172 10 C s 163 -10.573849 6 C s
221 -10.085940 8 C s 250 9.923522 9 C s
47 -6.753965 2 C s 281 -4.862360 10 C py
222 4.525875 8 C px 252 4.437885 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656054D+00
MO Center= 9.1D-02, 5.7D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.079970 8 C s 47 8.890045 2 C s
163 -6.782651 6 C s 168 -6.503521 6 C px
51 -5.714422 2 C s 134 5.208790 5 C s
165 4.890271 6 C py 136 4.786227 5 C py
135 4.050988 5 C px 43 -4.000218 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675630D+00
MO Center= -1.9D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.799648 2 C s 80 -16.617364 3 C s
134 16.376919 5 C s 279 -15.195587 10 C s
254 11.801673 9 C s 76 -11.013484 3 C s
47 9.550794 2 C s 138 -8.454346 5 C s
163 -8.361074 6 C s 284 -7.081973 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688278D+00
MO Center= 1.4D+00, 4.0D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.431554 8 C s 196 -15.724225 7 C s
221 -11.802056 8 C s 138 8.265441 5 C s
192 7.981912 7 C s 283 -7.632936 10 C s
226 -7.172013 8 C px 134 -6.535750 5 C s
250 6.197635 9 C s 284 -5.730599 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695570D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.878522 8 C s 221 -17.432802 8 C s
192 16.216995 7 C s 196 -14.618576 7 C s
250 14.671495 9 C s 279 -12.583709 10 C s
138 11.048401 5 C s 283 -9.890783 10 C s
51 -9.237549 2 C s 163 -9.247562 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704133D+00
MO Center= 1.1D+00, 8.3D-01, 7.9D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.666298 9 C s 163 18.751426 6 C s
51 18.170811 2 C s 139 14.264971 5 C px
192 -12.365892 7 C s 196 11.610588 7 C s
225 10.910783 8 C s 140 -10.210161 5 C py
283 -9.781280 10 C s 167 -9.533525 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708718D+00
MO Center= 8.3D-01, -5.9D-01, 7.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.452575 7 C s 279 -16.839790 10 C s
51 -14.205903 2 C s 250 12.962304 9 C s
134 9.694280 5 C s 163 -8.423474 6 C s
254 -8.104934 9 C s 140 -7.662801 5 C py
168 -7.030402 6 C px 221 -6.056699 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746633D+00
MO Center= 8.2D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.859344 7 C s 76 7.831181 3 C s
134 -7.867894 5 C s 138 -6.838585 5 C s
47 -6.639904 2 C s 163 6.372014 6 C s
72 -4.315747 3 C s 225 -4.166843 8 C s
80 -4.046922 3 C s 105 4.050635 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779807D+00
MO Center= 6.5D-01, 5.1D-01, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.744682 2 C s 80 4.693978 3 C s
135 4.037758 5 C px 138 3.785550 5 C s
225 3.740670 8 C s 76 3.329977 3 C s
254 -2.807814 9 C s 285 -2.642118 10 C py
51 -2.590090 2 C s 78 2.521616 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815627D+00
MO Center= -7.2D-01, 3.3D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.930498 2 C s 51 -9.850091 2 C s
168 -7.298622 6 C px 135 5.837069 5 C px
77 5.761058 3 C px 80 5.101139 3 C s
134 -4.871954 5 C s 140 -4.692518 5 C py
225 4.597593 8 C s 255 4.534897 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852085D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.963555 6 C px 227 -8.381191 8 C py
167 7.751863 6 C s 197 7.288587 7 C px
134 -6.297699 5 C s 255 -5.781549 9 C px
51 5.268856 2 C s 165 -5.230882 6 C py
140 5.078183 5 C py 136 -5.050115 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870810D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.664718 5 C s 250 7.446064 9 C s
279 -7.212547 10 C s 163 -6.382659 6 C s
281 -5.035817 10 C py 76 -4.515163 3 C s
6 3.727804 1 Cl s 330 3.425139 14 H s
221 -3.050815 8 C s 168 2.774229 6 C px
Vector 212 Occ=0.000000D+00 E= 1.895095D+00
MO Center= 1.9D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.399246 1 Cl s 227 5.918399 8 C py
197 -4.589534 7 C px 283 4.598600 10 C s
255 4.480429 9 C px 47 -3.901751 2 C s
284 3.723950 10 C px 168 -3.687376 6 C px
167 -3.324090 6 C s 169 -3.250575 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919752D+00
MO Center= -7.4D-01, -1.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.127102 1 Cl s 225 -4.395628 8 C s
47 -3.671888 2 C s 22 -3.419057 1 Cl s
37 -3.260162 1 Cl dzz 139 -3.161415 5 C px
32 -3.119407 1 Cl dxx 35 -3.112226 1 Cl dyy
135 -2.843129 5 C px 76 -2.464576 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947549D+00
MO Center= 4.7D-01, 6.8D-01, 2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.466998 6 C s 227 -4.165364 8 C py
197 3.991490 7 C px 284 -3.365811 10 C px
255 -3.289297 9 C px 283 -3.244108 10 C s
340 3.219940 15 H s 51 -3.174369 2 C s
169 3.169383 6 C py 138 2.974562 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970435D+00
MO Center= -5.9D-01, 4.3D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.190720 1 Cl s 279 7.180842 10 C s
250 -4.489973 9 C s 136 4.398790 5 C py
281 2.998226 10 C py 135 -2.792248 5 C px
47 -2.659319 2 C s 35 -2.222077 1 Cl dyy
254 2.222123 9 C s 22 -2.200105 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054033D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.977492 2 C s 6 -6.176931 1 Cl s
43 -4.595593 2 C s 90 3.851075 3 C dxx
105 -3.608473 4 O s 72 2.869994 3 C s
64 -2.791076 2 C dyy 148 -2.720002 5 C dxx
22 2.649484 1 Cl s 66 -2.657957 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127133D+00
MO Center= 2.3D+00, -2.1D-01, -4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.204296 8 C s 223 -4.282822 8 C py
135 4.219627 5 C px 251 -3.944837 9 C px
280 -3.263535 10 C px 136 3.201399 5 C py
279 -3.161451 10 C s 294 3.168370 10 C dxy
252 -3.053979 9 C py 165 2.926070 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151285D+00
MO Center= 2.0D+00, 1.5D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.829932 9 C s 279 -4.848056 10 C s
265 4.301893 9 C dxy 294 3.688590 10 C dxy
51 3.579517 2 C s 236 3.579521 8 C dxy
223 3.042808 8 C py 254 2.410801 9 C s
136 -2.350855 5 C py 196 -2.260044 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188669D+00
MO Center= 6.0D-01, 1.2D+00, -3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.949475 7 C s 134 -3.172910 5 C s
207 -3.035109 7 C dxy 135 2.864402 5 C px
51 2.785642 2 C s 225 -2.589051 8 C s
151 -2.524623 5 C dyy 164 -2.496221 6 C px
238 -2.109297 8 C dyy 178 -2.052686 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.201008D+00
MO Center= 8.4D-01, 9.2D-01, -5.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.278780 8 C dyy 265 -4.643984 9 C dxy
207 4.011534 7 C dxy 279 4.024505 10 C s
178 3.927537 6 C dxy 294 -3.738378 10 C dxy
136 3.435876 5 C py 206 -3.280510 7 C dxx
130 -3.197704 5 C s 246 -3.089055 9 C s
Vector 221 Occ=0.000000D+00 E= 2.239931D+00
MO Center= 3.0D-01, 7.1D-01, 7.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.689072 3 C s 275 -5.387136 10 C s
134 -5.046657 5 C s 151 4.723910 5 C dyy
177 -4.514198 6 C dxx 149 -4.150340 5 C dxy
130 4.119076 5 C s 296 -3.595597 10 C dyy
196 -3.543609 7 C s 188 3.411994 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295176D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.684802 16 H s 149 4.288695 5 C dxy
91 4.013098 3 C dxy 246 4.023485 9 C s
293 -3.916236 10 C dxx 296 -3.929623 10 C dyy
76 3.579098 3 C s 148 3.558100 5 C dxx
275 -3.538476 10 C s 267 3.419710 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396587D+00
MO Center= 3.2D-01, 3.4D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.329280 10 C dxy 350 -6.335561 16 H s
178 -5.027751 6 C dxy 148 -4.948556 5 C dxx
254 -4.721206 9 C s 296 4.643084 10 C dyy
284 4.499896 10 C px 320 -4.161359 13 H s
225 -4.039655 8 C s 151 3.986520 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423573D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.649125 9 C s 51 -2.162962 2 C s
196 2.132439 7 C s 320 1.834597 13 H s
330 -1.826731 14 H s 235 1.811635 8 C dxx
77 -1.661226 3 C px 148 1.662397 5 C dxx
17 1.645372 1 Cl py 178 1.586100 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455791D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.416469 7 C s 225 -2.294278 8 C s
140 -2.193995 5 C py 47 2.165232 2 C s
284 2.106090 10 C px 255 2.080728 9 C px
178 -1.873911 6 C dxy 283 1.800130 10 C s
51 -1.742999 2 C s 320 -1.716420 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471452D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.669857 15 H s 265 10.041166 9 C dxy
350 -8.543074 16 H s 294 8.204410 10 C dxy
267 -7.932730 9 C dyy 250 6.784134 9 C s
296 6.726701 10 C dyy 330 -6.519312 14 H s
235 6.296945 8 C dxx 246 -6.195512 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517078D+00
MO Center= -2.2D+00, -1.5D+00, -4.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.500590 3 C s 51 5.379575 2 C s
134 3.929752 5 C s 225 -2.952937 8 C s
81 2.456070 3 C px 47 2.200045 2 C s
168 2.084805 6 C px 82 2.061463 3 C py
196 -1.706648 7 C s 139 1.618010 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552491D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.728126 3 C s 284 6.476512 10 C px
283 4.442472 10 C s 225 -4.413468 8 C s
254 -4.391541 9 C s 168 -4.250749 6 C px
279 4.064703 10 C s 255 4.029401 9 C px
196 3.761555 7 C s 47 -3.681427 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564589D+00
MO Center= -2.1D+00, -1.6D+00, -5.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.902870 2 C s 50 -1.721323 2 C pz
151 1.478521 5 C dyy 265 1.401013 9 C dxy
294 1.288827 10 C dxy 16 -1.248058 1 Cl px
105 1.223660 4 O s 78 1.206882 3 C py
17 -1.163033 1 Cl py 93 -1.162564 3 C dyy
Vector 230 Occ=0.000000D+00 E= 2.636179D+00
MO Center= -1.6D+00, -4.9D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.376418 2 C s 149 -3.700417 5 C dxy
250 -3.203982 9 C s 196 -3.167831 7 C s
91 -3.088240 3 C dxy 81 2.990392 3 C px
82 2.961241 3 C py 134 2.497619 5 C s
296 -2.488393 10 C dyy 279 2.366287 10 C s
Vector 231 Occ=0.000000D+00 E= 2.647512D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.713643 3 C s 51 -3.958154 2 C s
284 3.943072 10 C px 105 3.833376 4 O s
254 -3.817428 9 C s 255 3.513175 9 C px
285 -3.101909 10 C py 227 2.664683 8 C py
283 2.661033 10 C s 78 -2.579978 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675335D+00
MO Center= -1.5D+00, -3.5D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.135219 10 C s 196 4.240662 7 C s
149 -4.001389 5 C dxy 51 3.569340 2 C s
91 -3.579758 3 C dxy 138 -3.467896 5 C s
296 -3.359822 10 C dyy 250 -3.301730 9 C s
350 3.289818 16 H s 275 -3.248116 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732390D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604600 4 O s 78 -5.645203 3 C py
107 -4.474686 4 O py 47 -4.394907 2 C s
134 -4.390820 5 C s 51 -3.968247 2 C s
91 3.668204 3 C dxy 109 3.614536 4 O s
77 3.359121 3 C px 72 -3.144409 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801689D+00
MO Center= -1.1D+00, -8.5D-01, 8.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.007654 1 Cl s 105 -3.239265 4 O s
225 2.758368 8 C s 51 -2.718264 2 C s
134 2.563770 5 C s 196 -2.045588 7 C s
279 -1.610368 10 C s 78 1.572630 3 C py
22 1.493184 1 Cl s 138 1.436321 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819311D+00
MO Center= 8.9D-01, -6.4D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.142528 2 C s 6 3.125430 1 Cl s
80 2.591548 3 C s 138 2.181916 5 C s
250 2.059738 9 C s 139 1.997890 5 C px
47 -1.923976 2 C s 254 -1.860523 9 C s
196 -1.748921 7 C s 279 -1.641942 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916481D+00
MO Center= -1.9D-01, -3.9D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.988019 3 C s 47 3.055736 2 C s
300 -2.841677 11 H s 196 -2.673094 7 C s
285 -2.548419 10 C py 76 -2.282847 3 C s
256 2.186737 9 C py 284 2.044434 10 C px
51 -1.867176 2 C s 255 1.861877 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964947D+00
MO Center= 2.2D+00, 2.3D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.147492 8 C pz 279 0.967134 10 C s
216 -0.877477 8 C pz 196 -0.855763 7 C s
352 -0.853662 16 H s 302 0.839905 11 H s
76 -0.821526 3 C s 278 -0.763850 10 C pz
135 -0.745662 5 C px 168 0.701625 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972423D+00
MO Center= 1.9D+00, 5.5D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.383314 2 C s 139 2.656836 5 C px
254 -2.500922 9 C s 82 2.081391 3 C py
81 1.731485 3 C px 279 -1.683278 10 C s
283 -1.653161 10 C s 135 1.390639 5 C px
83 -1.359387 3 C pz 227 -1.310200 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986596D+00
MO Center= -2.2D-01, -3.8D-01, 5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.224271 9 C s 51 4.092259 2 C s
310 3.948293 12 H s 80 -3.431031 3 C s
340 3.323857 15 H s 134 2.685835 5 C s
77 -2.541064 3 C px 284 -2.224369 10 C px
48 2.124537 2 C px 135 -2.099702 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011723D+00
MO Center= 1.8D+00, 6.6D-02, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.861543 2 C s 254 -3.742921 9 C s
340 -3.140044 15 H s 330 -2.606164 14 H s
310 2.472017 12 H s 196 2.386850 7 C s
139 2.329230 5 C px 250 -2.030234 9 C s
252 -1.988759 9 C py 167 -1.729697 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034741D+00
MO Center= 6.8D-01, 2.4D-01, 9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.992762 2 C s 310 -2.514161 12 H s
81 1.953630 3 C px 139 1.601140 5 C px
163 1.535756 6 C s 43 1.398988 2 C s
135 -1.394708 5 C px 168 1.366085 6 C px
254 -1.200153 9 C s 83 -1.190343 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060697D+00
MO Center= 1.1D-01, -1.9D-01, 4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.183485 2 C s 300 -3.887521 11 H s
76 -3.271636 3 C s 78 2.560612 3 C py
163 2.394283 6 C s 135 -2.131505 5 C px
48 1.814328 2 C px 350 1.757550 16 H s
136 -1.484373 5 C py 77 -1.439075 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091880D+00
MO Center= -9.1D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.633788 2 C s 279 2.477506 10 C s
47 -2.294662 2 C s 196 -2.074787 7 C s
134 -1.876675 5 C s 76 1.745910 3 C s
250 -1.746394 9 C s 78 -1.611142 3 C py
310 1.523114 12 H s 254 1.186682 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134496D+00
MO Center= 6.7D-01, 9.7D-01, 1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.829696 13 H s 350 -4.190585 16 H s
163 3.878105 6 C s 281 -3.342232 10 C py
159 -3.223779 6 C s 279 -3.127492 10 C s
196 3.059050 7 C s 250 3.045434 9 C s
165 -2.734675 6 C py 192 -2.521972 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149825D+00
MO Center= 1.4D+00, 5.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 3.622303 14 H s 134 3.603745 5 C s
225 3.374600 8 C s 283 -3.186653 10 C s
51 3.158284 2 C s 76 -3.005476 3 C s
222 -3.002259 8 C px 163 -2.604061 6 C s
47 2.570299 2 C s 221 2.351931 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196063D+00
MO Center= 1.2D+00, 9.7D-03, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.063519 2 C s 167 -3.875410 6 C s
135 3.722817 5 C px 47 3.564964 2 C s
221 3.481133 8 C s 254 -3.438769 9 C s
139 3.405272 5 C px 196 3.196158 7 C s
279 -3.197995 10 C s 168 -3.076662 6 C px
Vector 247 Occ=0.000000D+00 E= 3.228325D+00
MO Center= 4.6D-01, 3.1D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.579531 3 C s 225 2.477471 8 C s
284 -2.425517 10 C px 167 1.880235 6 C s
81 -1.842959 3 C px 283 -1.786075 10 C s
149 1.649005 5 C dxy 227 -1.592246 8 C py
255 -1.526098 9 C px 80 -1.509919 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248099D+00
MO Center= 1.2D+00, 2.4D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.996598 2 C s 47 1.818882 2 C s
300 -1.631516 11 H s 284 -1.473503 10 C px
221 1.438934 8 C s 196 -1.402842 7 C s
168 1.241769 6 C px 80 -1.169622 3 C s
197 1.069359 7 C px 255 -1.002573 9 C px
Vector 249 Occ=0.000000D+00 E= 3.271108D+00
MO Center= 6.8D-01, 6.3D-01, 6.5D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.510986 6 C s 168 3.189800 6 C px
196 -3.074188 7 C s 254 2.903022 9 C s
105 -2.642024 4 O s 284 -2.593559 10 C px
140 2.324732 5 C py 350 -2.121186 16 H s
296 1.918027 10 C dyy 255 -1.876419 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279894D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.309851 6 C px 196 -2.184842 7 C s
51 1.783606 2 C s 254 1.586335 9 C s
140 1.330869 5 C py 167 1.285565 6 C s
284 -1.190881 10 C px 197 1.163581 7 C px
300 -1.062516 11 H s 255 -1.043241 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303416D+00
MO Center= 4.6D-02, 7.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.374702 4 O s 80 2.708137 3 C s
167 -2.679635 6 C s 254 -2.416051 9 C s
279 2.425929 10 C s 140 -2.306656 5 C py
168 -2.284162 6 C px 221 2.206952 8 C s
109 -2.048621 4 O s 250 -2.007912 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336398D+00
MO Center= -4.3D-01, -1.3D-01, 5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.762684 2 C s 310 2.669518 12 H s
51 2.641879 2 C s 48 2.283211 2 C px
225 2.214788 8 C s 139 2.111542 5 C px
167 -1.989533 6 C s 300 -1.703195 11 H s
82 1.597003 3 C py 254 -1.579981 9 C s
Vector 253 Occ=0.000000D+00 E= 3.340142D+00
MO Center= 2.3D-01, 3.8D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.070904 4 O s 80 5.729778 3 C s
134 -3.270571 5 C s 284 3.007569 10 C px
254 -2.775478 9 C s 250 2.699447 9 C s
225 -2.649864 8 C s 47 -2.503508 2 C s
78 -2.233395 3 C py 255 2.199079 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364772D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.330139 4 O s 51 4.477766 2 C s
134 3.848122 5 C s 279 -3.678353 10 C s
80 3.404745 3 C s 221 -2.981859 8 C s
163 -2.444294 6 C s 252 2.411233 9 C py
250 2.367330 9 C s 281 -2.291904 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383796D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.801249 5 C s 221 -6.568146 8 C s
279 -6.309179 10 C s 250 6.048970 9 C s
225 4.805411 8 C s 163 -4.673015 6 C s
281 -4.155815 10 C py 252 3.634703 9 C py
283 -3.278961 10 C s 135 3.133764 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419393D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.413649 9 C s 105 -3.249902 4 O s
320 2.305784 13 H s 47 2.223508 2 C s
164 2.206094 6 C px 78 2.140716 3 C py
280 -2.010975 10 C px 279 -1.890885 10 C s
300 -1.896652 11 H s 169 -1.760348 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437620D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.561092 5 C s 300 -3.152534 11 H s
47 -2.957649 2 C s 43 2.489804 2 C s
225 2.225077 8 C s 51 -2.063126 2 C s
62 -1.917535 2 C dxy 105 -1.891917 4 O s
281 -1.719757 10 C py 283 -1.722765 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462750D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.144589 9 C s 76 -2.319707 3 C s
80 -1.828313 3 C s 134 1.826812 5 C s
283 -1.537902 10 C s 285 1.445075 10 C py
139 -1.369314 5 C px 256 -1.289294 9 C py
246 -1.279383 9 C s 284 -1.221751 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467605D+00
MO Center= 1.8D+00, 1.5D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.481650 9 C s 196 2.175333 7 C s
139 -1.896766 5 C px 80 -1.834948 3 C s
135 -1.776163 5 C px 246 -1.742614 9 C s
138 -1.707344 5 C s 136 1.527046 5 C py
330 -1.399189 14 H s 76 -1.381623 3 C s
Vector 260 Occ=0.000000D+00 E= 3.483994D+00
MO Center= 1.1D+00, 2.0D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.914012 5 C px 255 1.833862 9 C px
167 -1.617792 6 C s 139 1.560803 5 C px
226 -1.527272 8 C px 196 -1.462545 7 C s
264 1.366087 9 C dxx 80 1.350936 3 C s
281 -1.355258 10 C py 227 1.301295 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489860D+00
MO Center= 1.1D+00, 4.6D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.687206 8 C s 51 2.366129 2 C s
134 -2.351222 5 C s 105 -1.741417 4 O s
225 -1.638552 8 C s 340 -1.488050 15 H s
47 1.361607 2 C s 78 1.221794 3 C py
279 1.159693 10 C s 22 -1.060533 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499595D+00
MO Center= -6.7D-01, -5.0D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.087170 5 C s 250 3.381199 9 C s
51 -3.349023 2 C s 76 2.556776 3 C s
105 -2.478106 4 O s 135 2.433504 5 C px
225 2.429322 8 C s 163 -2.390169 6 C s
279 -2.250993 10 C s 281 -2.148250 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510022D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.127752 9 C s 51 2.289867 2 C s
47 2.134465 2 C s 76 -1.999393 3 C s
251 -1.642381 9 C px 330 -1.557636 14 H s
80 -1.544082 3 C s 164 1.448883 6 C px
246 -1.449692 9 C s 222 1.372954 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541622D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.207301 9 C s 163 -2.445928 6 C s
76 2.429628 3 C s 80 -2.382889 3 C s
225 2.095119 8 C s 284 -1.972919 10 C px
105 -1.912596 4 O s 279 -1.811589 10 C s
280 -1.550494 10 C px 136 1.270799 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558710D+00
MO Center= 1.2D+00, 4.2D-01, -8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.631475 6 C s 250 -3.916908 9 C s
279 3.496271 10 C s 138 -2.852691 5 C s
281 2.525438 10 C py 225 -2.396875 8 C s
135 -2.225497 5 C px 192 -2.055012 7 C s
196 1.948935 7 C s 254 1.855848 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561319D+00
MO Center= 6.1D-01, 2.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.293173 5 C s 279 -2.182460 10 C s
80 2.156633 3 C s 78 2.138777 3 C py
76 -2.104994 3 C s 281 -1.985448 10 C py
136 -1.858376 5 C py 254 -1.604341 9 C s
285 -1.536668 10 C py 47 1.442903 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586838D+00
MO Center= 1.2D-01, 3.4D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.025228 5 C s 51 2.589706 2 C s
78 2.120248 3 C py 136 -1.727124 5 C py
275 -1.696623 10 C s 192 -1.585513 7 C s
76 -1.334198 3 C s 350 1.337456 16 H s
296 -1.324226 10 C dyy 62 1.281744 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599181D+00
MO Center= 1.0D+00, 1.2D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.877737 8 C s 134 3.704287 5 C s
221 -3.563791 8 C s 279 3.556624 10 C s
192 -2.666825 7 C s 256 2.663688 9 C py
252 2.282421 9 C py 149 -2.093224 5 C dxy
285 -2.022796 10 C py 164 1.909502 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619987D+00
MO Center= 9.0D-01, 2.2D-01, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.462246 10 C s 134 -5.769832 5 C s
250 -4.937075 9 C s 275 -3.279811 10 C s
281 3.234527 10 C py 221 2.991015 8 C s
136 2.625768 5 C py 252 -2.469369 9 C py
340 -2.261205 15 H s 246 2.140514 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647652D+00
MO Center= 1.2D+00, 4.6D-01, -9.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.087083 3 C s 221 6.005865 8 C s
192 -4.851580 7 C s 168 -4.065940 6 C px
254 -3.986992 9 C s 340 -3.535425 15 H s
135 3.453785 5 C px 252 -3.409628 9 C py
136 3.384020 5 C py 139 3.088049 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659243D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.522922 2 C s 250 -1.426765 9 C s
79 -1.330882 3 C pz 94 1.305450 3 C dyz
167 -1.306806 6 C s 49 1.235195 2 C py
310 -1.189010 12 H s 284 1.157653 10 C px
81 1.151515 3 C px 64 1.138271 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663941D+00
MO Center= 4.5D-01, 3.0D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.522756 10 C s 134 -4.152686 5 C s
250 -3.826965 9 C s 105 3.382646 4 O s
221 3.391873 8 C s 136 3.014228 5 C py
192 -2.883264 7 C s 254 -2.877868 9 C s
78 -2.592974 3 C py 139 2.381729 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671395D+00
MO Center= -2.8D-01, -2.6D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.740260 9 C s 47 -5.873154 2 C s
279 -5.357374 10 C s 221 -4.249248 8 C s
51 4.171334 2 C s 192 4.139571 7 C s
80 -3.597962 3 C s 134 3.586421 5 C s
254 3.081877 9 C s 196 -2.893955 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678139D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.413600 9 C s 134 -5.302783 5 C s
80 5.035123 3 C s 139 4.190553 5 C px
138 3.325397 5 C s 225 3.231578 8 C s
163 2.778071 6 C s 192 -2.605547 7 C s
283 -2.576533 10 C s 265 2.083190 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.694841D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.203616 3 C s 250 5.134493 9 C s
279 -4.189681 10 C s 135 4.074295 5 C px
221 -3.405280 8 C s 163 -3.007525 6 C s
51 -2.747029 2 C s 280 -2.754210 10 C px
251 -2.097795 9 C px 77 1.810249 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731106D+00
MO Center= 1.5D+00, 7.6D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.166909 10 C s 47 -3.695632 2 C s
136 3.008036 5 C py 80 -2.985677 3 C s
78 -2.591569 3 C py 134 -2.464495 5 C s
138 -2.443288 5 C s 192 -2.318192 7 C s
135 -1.825826 5 C px 281 1.830181 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735067D+00
MO Center= 1.0D+00, 5.3D-02, 7.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.435973 10 C s 136 5.046455 5 C py
134 -3.674752 5 C s 78 -3.306218 3 C py
105 2.871838 4 O s 47 -2.581799 2 C s
149 -2.312323 5 C dxy 163 -2.289353 6 C s
294 -1.691503 10 C dxy 91 -1.603002 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750932D+00
MO Center= 1.1D+00, 2.1D-01, -2.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -1.645584 9 C s 136 -1.562376 5 C py
279 -1.542567 10 C s 80 1.509983 3 C s
134 -1.474392 5 C s 310 1.478331 12 H s
139 1.383480 5 C px 44 1.199742 2 C px
300 -1.091177 11 H s 91 1.035899 3 C dxy
Vector 279 Occ=0.000000D+00 E= 3.769679D+00
MO Center= 4.0D-01, 1.3D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.069872 10 C s 250 -4.614399 9 C s
51 4.138773 2 C s 192 -4.149837 7 C s
136 3.475260 5 C py 138 -3.455928 5 C s
135 -3.168693 5 C px 196 3.002404 7 C s
80 -2.841336 3 C s 281 2.746048 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774077D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.984152 6 C s 192 -3.208488 7 C s
136 -2.222823 5 C py 221 1.956111 8 C s
134 -1.700621 5 C s 94 -1.302920 3 C dyz
250 -1.304998 9 C s 76 1.229859 3 C s
51 1.220882 2 C s 152 1.102286 5 C dyz
Vector 281 Occ=0.000000D+00 E= 3.806229D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.507973 7 C s 254 -3.648816 9 C s
196 3.011906 7 C s 221 -2.432293 8 C s
77 -2.350488 3 C px 163 -2.230136 6 C s
267 2.076433 9 C dyy 340 -2.080813 15 H s
227 -1.934296 8 C py 135 -1.914771 5 C px
Vector 282 Occ=0.000000D+00 E= 3.818439D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.338980 7 C s 221 -4.123525 8 C s
279 -3.413138 10 C s 227 -2.934388 8 C py
250 2.940859 9 C s 136 -2.533549 5 C py
255 -2.539015 9 C px 196 2.463864 7 C s
76 -2.417098 3 C s 222 2.346836 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825833D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.444358 6 C s 192 -7.214464 7 C s
250 -5.830772 9 C s 134 -5.639775 5 C s
221 4.796523 8 C s 136 -4.185355 5 C py
279 3.577731 10 C s 165 -3.400251 6 C py
135 -3.377783 5 C px 254 2.758563 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848274D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.929114 5 C s 192 6.648894 7 C s
221 -5.407235 8 C s 163 -5.130854 6 C s
227 3.687869 8 C py 279 -3.607984 10 C s
194 -3.072546 7 C py 223 -2.996419 8 C py
281 -2.992941 10 C py 168 -2.697095 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868831D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.289644 7 C s 163 -9.367333 6 C s
279 -9.356969 10 C s 221 -8.419253 8 C s
134 8.028896 5 C s 250 7.196480 9 C s
135 6.066362 5 C px 281 -4.325425 10 C py
194 -3.616870 7 C py 222 3.285754 8 C px
Vector 286 Occ=0.000000D+00 E= 3.875173D+00
MO Center= 2.9D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.619075 7 C s 279 -8.274502 10 C s
51 7.322231 2 C s 250 6.721335 9 C s
225 -5.542525 8 C s 221 -5.434567 8 C s
163 -5.068491 6 C s 134 4.361399 5 C s
135 3.947658 5 C px 164 -3.367114 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915757D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.475750 3 C s 221 -4.486132 8 C s
135 4.158329 5 C px 254 -3.911965 9 C s
192 3.722481 7 C s 250 3.504809 9 C s
163 -3.070573 6 C s 279 -2.965483 10 C s
275 2.930149 10 C s 77 2.847495 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928282D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.606778 8 C s 163 -3.460687 6 C s
135 3.402153 5 C px 196 3.001644 7 C s
51 2.969041 2 C s 192 2.949977 7 C s
254 -2.802067 9 C s 76 2.728755 3 C s
279 -2.732186 10 C s 250 2.577642 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950930D+00
MO Center= 9.7D-01, 5.4D-01, -2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.133312 7 C s 163 -4.080843 6 C s
192 3.024671 7 C s 254 -3.034316 9 C s
76 2.705567 3 C s 47 -2.399012 2 C s
225 -2.160221 8 C s 236 -2.126931 8 C dxy
340 2.037312 15 H s 105 2.010171 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000830D+00
MO Center= 6.5D-01, 3.5D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.628828 10 C dyy 350 -4.169964 16 H s
135 -3.762881 5 C px 149 3.202717 5 C dxy
225 -3.130179 8 C s 51 -3.038472 2 C s
340 2.812790 15 H s 265 2.688922 9 C dxy
91 2.670229 3 C dxy 267 -2.455403 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019692D+00
MO Center= 9.5D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.979301 8 C s 196 3.979464 7 C s
265 3.995724 9 C dxy 168 -3.951417 6 C px
279 -3.753220 10 C s 294 3.717830 10 C dxy
135 3.553898 5 C px 350 -3.543249 16 H s
340 3.305255 15 H s 134 2.915711 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056252D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.404368 3 C px 105 2.247887 4 O s
254 -2.218365 9 C s 167 -2.031816 6 C s
80 1.993841 3 C s 139 1.982611 5 C px
135 1.959500 5 C px 255 1.574743 9 C px
284 1.573510 10 C px 81 1.458045 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102715D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.812660 3 C s 192 2.970413 7 C s
294 -2.805195 10 C dxy 265 -2.174420 9 C dxy
51 -1.863262 2 C s 138 1.813747 5 C s
284 1.819083 10 C px 151 -1.798893 5 C dyy
163 -1.789816 6 C s 221 -1.778769 8 C s
Vector 294 Occ=0.000000D+00 E= 4.117033D+00
MO Center= 1.1D+00, 2.1D-02, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.315050 9 C dxy 196 3.147500 7 C s
168 -2.544518 6 C px 254 -2.500259 9 C s
294 2.510602 10 C dxy 167 -2.289416 6 C s
284 2.150408 10 C px 178 -2.055028 6 C dxy
340 1.874620 15 H s 140 -1.847393 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124832D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.456139 8 C py 168 -3.924605 6 C px
283 3.929852 10 C s 136 3.677574 5 C py
294 -3.534797 10 C dxy 149 3.329672 5 C dxy
197 -3.297351 7 C px 255 3.288372 9 C px
284 3.073192 10 C px 51 -3.040861 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149893D+00
MO Center= 6.6D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.448318 9 C s 80 3.362139 3 C s
134 -2.989336 5 C s 76 2.830371 3 C s
51 -2.692865 2 C s 138 1.612367 5 C s
77 1.575418 3 C px 265 1.471022 9 C dxy
140 -1.437379 5 C py 284 1.372222 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158830D+00
MO Center= 2.0D+00, -4.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.785333 3 C s 76 1.724853 3 C s
254 -1.528899 9 C s 250 1.255472 9 C s
192 1.233314 7 C s 134 -1.197202 5 C s
51 -1.175965 2 C s 284 1.051738 10 C px
225 -1.010124 8 C s 163 -0.789399 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170936D+00
MO Center= 1.0D+00, 1.8D+00, 3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.893448 3 C s 254 -1.829071 9 C s
192 1.334542 7 C s 76 1.316863 3 C s
168 -1.320066 6 C px 221 -1.305512 8 C s
51 -1.270627 2 C s 139 1.253788 5 C px
135 1.071311 5 C px 225 1.069990 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190331D+00
MO Center= -5.2D-01, -1.0D-01, 7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.685136 5 C s 279 -5.777784 10 C s
51 4.558234 2 C s 76 -3.864068 3 C s
163 -2.625045 6 C s 281 -2.329461 10 C py
275 2.264717 10 C s 192 2.178220 7 C s
130 -2.057657 5 C s 221 -1.765927 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222425D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.423494 5 C s 279 -3.380227 10 C s
76 -2.605161 3 C s 192 2.353925 7 C s
275 1.897737 10 C s 130 -1.765725 5 C s
221 -1.718351 8 C s 91 1.604983 3 C dxy
250 1.578422 9 C s 136 -1.444480 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235099D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.881487 2 C s 196 -3.740993 7 C s
221 -3.718404 8 C s 330 -3.619919 14 H s
235 3.510933 8 C dxx 217 3.158925 8 C s
149 -2.492434 5 C dxy 279 2.493414 10 C s
225 2.178530 8 C s 267 -2.041329 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.245969D+00
MO Center= 6.6D-01, -9.7D-02, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.125135 8 C s 192 4.811674 7 C s
250 4.318227 9 C s 225 3.731935 8 C s
340 3.609317 15 H s 246 -3.476612 9 C s
267 -3.133815 9 C dyy 51 -3.007175 2 C s
279 -2.819578 10 C s 217 2.500161 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249022D+00
MO Center= 1.1D+00, 4.9D-01, -3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.518167 6 C s 149 3.250765 5 C dxy
254 -2.920385 9 C s 265 -2.603024 9 C dxy
178 2.582683 6 C dxy 80 2.508039 3 C s
320 2.492382 13 H s 136 -2.457989 5 C py
134 -2.441366 5 C s 180 -2.173895 6 C dyy
Vector 304 Occ=0.000000D+00 E= 4.272780D+00
MO Center= 7.0D-01, 8.1D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.459629 13 H s 163 3.077413 6 C s
180 -2.723473 6 C dyy 159 -2.654672 6 C s
148 2.532131 5 C dxx 76 -2.485607 3 C s
51 2.467784 2 C s 178 2.439965 6 C dxy
47 2.409876 2 C s 265 2.201700 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291020D+00
MO Center= 9.0D-01, 1.8D-01, 5.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.489128 10 C s 134 7.998409 5 C s
250 6.056842 9 C s 163 -3.664367 6 C s
51 -3.606412 2 C s 130 -3.350154 5 C s
139 -2.955932 5 C px 296 2.804171 10 C dyy
148 -2.758014 5 C dxx 221 -2.607625 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332389D+00
MO Center= -9.4D-02, -5.1D-01, 6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.344782 10 C s 250 -3.923911 9 C s
47 2.702053 2 C s 221 2.609856 8 C s
51 2.554223 2 C s 254 2.464848 9 C s
275 -2.171163 10 C s 296 -2.126896 10 C dyy
225 -2.087270 8 C s 192 -2.073531 7 C s
Vector 307 Occ=0.000000D+00 E= 4.350378D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.058827 9 C s 279 -5.907837 10 C s
192 3.581963 7 C s 196 -3.392402 7 C s
148 3.221041 5 C dxx 221 -2.880767 8 C s
164 -2.804547 6 C px 320 2.546523 13 H s
168 2.507258 6 C px 251 -2.493514 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368040D+00
MO Center= 9.8D-01, 1.9D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.492913 8 C s 250 6.030562 9 C s
279 -5.055046 10 C s 196 -4.859965 7 C s
350 -4.681032 16 H s 192 4.650608 7 C s
275 4.193728 10 C s 296 3.851774 10 C dyy
159 3.690245 6 C s 246 -3.691133 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423222D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.457105 8 C s 250 -4.797788 9 C s
223 -4.519670 8 C py 252 -4.216041 9 C py
283 3.055450 10 C s 225 -2.972463 8 C s
227 2.980405 8 C py 265 2.972846 9 C dxy
281 2.940488 10 C py 255 2.880164 9 C px
Vector 310 Occ=0.000000D+00 E= 4.486937D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.695943 9 C s 196 3.597161 7 C s
246 -3.366606 9 C s 238 2.825700 8 C dyy
275 2.827740 10 C s 264 -2.705250 9 C dxx
134 -2.641110 5 C s 254 -2.610388 9 C s
280 -2.513973 10 C px 217 2.315255 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520338D+00
MO Center= 1.4D+00, 5.1D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.164827 5 C py 280 -6.033442 10 C px
223 -4.987761 8 C py 227 4.961515 8 C py
163 -4.629394 6 C s 164 4.368245 6 C px
251 -4.325524 9 C px 168 -4.297445 6 C px
165 4.232697 6 C py 197 -3.857949 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547671D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.482665 10 C dxy 350 -6.479919 16 H s
265 5.939326 9 C dxy 340 5.792981 15 H s
196 -5.010298 7 C s 279 4.906246 10 C s
254 4.507627 9 C s 296 4.419088 10 C dyy
192 4.275000 7 C s 250 -3.622429 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627790D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.094405 5 C s 151 -5.568557 5 C dyy
340 5.214607 15 H s 246 -4.509048 9 C s
163 -4.267848 6 C s 267 -4.178356 9 C dyy
130 -4.138820 5 C s 275 4.060423 10 C s
178 3.981301 6 C dxy 293 3.905828 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709197D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.694845 1 Cl s 51 -6.458455 2 C s
5 6.139656 1 Cl s 32 -4.391157 1 Cl dxx
35 -4.353951 1 Cl dyy 37 -4.339782 1 Cl dzz
4 -3.588456 1 Cl s 26 -3.049598 1 Cl dxx
29 -3.056440 1 Cl dyy 31 -3.053921 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716824D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.537201 3 C s 51 4.860125 2 C s
80 -4.646260 3 C s 178 3.985281 6 C dxy
320 3.897663 13 H s 330 -3.896695 14 H s
163 -3.768089 6 C s 254 3.778527 9 C s
148 3.742136 5 C dxx 225 -3.417400 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841949D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.358343 5 C px 250 3.195503 9 C s
80 2.897794 3 C s 320 2.720344 13 H s
138 2.688852 5 C s 178 2.611905 6 C dxy
163 -2.262499 6 C s 254 -2.240783 9 C s
196 -1.906519 7 C s 225 1.799684 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864914D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.932128 2 C s 279 2.866881 10 C s
294 2.472775 10 C dxy 350 -2.368732 16 H s
167 -2.315909 6 C s 192 -2.179558 7 C s
330 2.141330 14 H s 163 1.998296 6 C s
22 -1.926079 1 Cl s 81 1.780874 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989830D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.715664 2 C s 134 -3.185920 5 C s
139 2.600289 5 C px 178 -2.600074 6 C dxy
151 2.443271 5 C dyy 254 -2.168206 9 C s
167 -2.063946 6 C s 225 2.051610 8 C s
279 1.970529 10 C s 221 1.856055 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111660D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.928629 5 C s 80 3.820969 3 C s
139 3.601153 5 C px 225 3.384013 8 C s
196 -3.282093 7 C s 254 -2.409775 9 C s
51 -2.126029 2 C s 131 -1.908722 5 C px
285 -1.583769 10 C py 169 1.432477 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210598D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.331256 3 C pz 139 1.330577 5 C px
51 1.238170 2 C s 91 1.177326 3 C dxy
80 1.157106 3 C s 53 1.096052 2 C py
81 1.059898 3 C px 104 1.041962 4 O pz
57 0.927345 2 C dxz 255 0.920071 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227098D+00
MO Center= 7.0D-01, 1.5D+00, -8.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.654674 8 C s 168 2.523085 6 C px
254 2.252493 9 C s 140 1.898087 5 C py
226 1.803800 8 C px 167 1.730377 6 C s
189 -1.365880 7 C px 80 -1.325970 3 C s
322 1.294875 13 H s 196 -1.192000 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242995D+00
MO Center= 2.2D+00, 2.6D-01, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.895833 5 C dxy 267 1.801967 9 C dyy
350 1.579276 16 H s 161 1.456549 6 C py
217 -1.432971 8 C s 132 1.408865 5 C py
218 1.366133 8 C px 246 1.354028 9 C s
277 1.354986 10 C py 294 -1.319698 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263200D+00
MO Center= -7.1D-01, 7.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.041161 2 C s 225 1.795409 8 C s
283 -1.577111 10 C s 149 -1.330400 5 C dxy
80 -1.315190 3 C s 280 1.293978 10 C px
250 -1.238630 9 C s 91 -1.213259 3 C dxy
136 -1.179001 5 C py 52 1.116372 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321711D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.271559 9 C dxy 294 3.231899 10 C dxy
296 2.836572 10 C dyy 340 2.658133 15 H s
350 -2.655109 16 H s 267 -2.527832 9 C dyy
246 -2.402040 9 C s 275 2.351880 10 C s
76 -2.091618 3 C s 196 -2.041910 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375578D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.809208 5 C dxy 276 -2.423974 10 C px
227 2.370843 8 C py 51 -2.314526 2 C s
219 -2.183131 8 C py 247 -2.183274 9 C px
132 2.116818 5 C py 283 2.083761 10 C s
236 1.966099 8 C dxy 255 1.840568 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552390D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.635797 5 C dxy 47 -3.223674 2 C s
135 -3.072908 5 C px 77 -2.937191 3 C px
167 -2.532681 6 C s 51 2.150968 2 C s
196 2.082236 7 C s 138 -2.015100 5 C s
296 1.963913 10 C dyy 91 1.906828 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381260D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.533416 3 C dxy 73 2.077504 3 C px
74 -1.968385 3 C py 103 -1.875184 4 O py
151 1.876257 5 C dyy 163 1.815083 6 C s
294 1.697979 10 C dxy 72 -1.519720 3 C s
93 -1.496774 3 C dyy 102 1.469126 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958541D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.533637 2 C s 196 1.393455 7 C s
225 -1.313313 8 C s 284 1.293909 10 C px
115 1.269313 4 O dxz 167 -1.073554 6 C s
117 0.863411 4 O dyz 138 -0.819917 5 C s
283 0.784213 10 C s 255 0.738169 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023302D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.797192 2 C s 91 -1.299609 3 C dxy
139 1.284058 5 C px 196 -1.224822 7 C s
138 1.128673 5 C s 47 -1.086525 2 C s
80 1.037541 3 C s 254 -1.024987 9 C s
283 -1.029343 10 C s 169 0.984069 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194124D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.415991 4 O dyz 115 -1.164505 4 O dxz
123 -1.046024 4 O dyz 134 -0.867824 5 C s
121 0.856282 4 O dxz 136 0.817397 5 C py
94 -0.660196 3 C dyz 279 0.587718 10 C s
92 0.551939 3 C dxz 135 0.551116 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409124D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.587982 5 C dxy 80 1.365490 3 C s
91 1.322525 3 C dxy 279 -1.267792 10 C s
93 1.238371 3 C dyy 138 1.218432 5 C s
105 -1.156369 4 O s 47 1.128897 2 C s
106 -1.121205 4 O px 78 1.096673 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463909D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.313198 4 O s 134 -3.046405 5 C s
47 -2.900935 2 C s 78 -2.871025 3 C py
279 2.833965 10 C s 90 -2.508862 3 C dxx
51 -2.446307 2 C s 107 -2.411638 4 O py
93 -2.156631 3 C dyy 76 1.904890 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747621D+00
MO Center= 1.8D+00, 3.2D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566643 9 C s 275 3.251059 10 C s
217 2.999635 8 C s 130 2.771963 5 C s
159 2.505620 6 C s 188 2.461404 7 C s
279 2.345282 10 C s 250 2.282884 9 C s
80 -2.219134 3 C s 134 2.207784 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869940D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.457204 7 C s 275 -3.548919 10 C s
159 3.238714 6 C s 163 2.941741 6 C s
250 -2.709838 9 C s 246 -2.457239 9 C s
192 2.233504 7 C s 279 -1.959935 10 C s
200 -1.803390 7 C dxx 205 -1.807932 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873477D+00
MO Center= 7.8D-01, 3.6D-01, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.147915 5 C s 47 3.931903 2 C s
134 -3.226231 5 C s 217 2.995139 8 C s
221 2.736782 8 C s 76 -2.690885 3 C s
43 2.330242 2 C s 246 2.270011 9 C s
159 -2.076403 6 C s 72 -2.031385 3 C s
Vector 336 Occ=0.000000D+00 E= 8.900994D+00
MO Center= -9.8D-01, -5.1D-01, 8.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.514121 2 C s 43 5.253027 2 C s
55 -2.913885 2 C dxx 58 -2.898068 2 C dyy
60 -2.908637 2 C dzz 61 -2.720494 2 C dxx
66 -2.730109 2 C dzz 64 -2.683734 2 C dyy
254 2.017553 9 C s 196 -1.874876 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986642D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.922931 3 C s 72 5.493813 3 C s
87 -2.802504 3 C dyy 89 -2.781785 3 C dzz
84 -2.764090 3 C dxx 93 -2.606813 3 C dyy
90 -2.367460 3 C dxx 95 -2.351357 3 C dzz
51 -2.198683 2 C s 275 -1.827480 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098714D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.850115 7 C s 279 -6.522421 10 C s
192 -4.521142 7 C s 225 -4.377784 8 C s
134 4.148080 5 C s 188 -3.353911 7 C s
76 -3.265634 3 C s 250 3.275247 9 C s
254 -3.039406 9 C s 275 -2.993203 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117127D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.863083 8 C s 250 5.446368 9 C s
221 -5.097803 8 C s 163 4.886564 6 C s
254 -4.786798 9 C s 134 -4.475970 5 C s
283 -3.652087 10 C s 167 -3.329203 6 C s
139 3.027150 5 C px 159 2.931435 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221513D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.017952 7 C s 163 6.511695 6 C s
221 6.067672 8 C s 134 -5.775053 5 C s
250 -5.682687 9 C s 279 5.455958 10 C s
196 3.722374 7 C s 225 -3.696442 8 C s
188 -2.904089 7 C s 51 2.589663 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446247D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.455991 1 Cl s 5 4.840965 1 Cl s
3 -3.142782 1 Cl s 26 -2.642326 1 Cl dxx
29 -2.642607 1 Cl dyy 31 -2.641725 1 Cl dzz
51 -2.572730 2 C s 32 -2.125929 1 Cl dxx
35 -2.123324 1 Cl dyy 37 -2.124310 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793814D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.581368 4 O s 105 7.312577 4 O s
113 -3.320408 4 O dxx 116 -3.321452 4 O dyy
118 -3.316843 4 O dzz 124 -2.829780 4 O dzz
119 -2.790673 4 O dxx 122 -2.771627 4 O dyy
80 2.667617 3 C s 51 2.247451 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609818D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.691936 1 Cl py 8 2.669849 1 Cl py
12 -2.021867 1 Cl pz 9 -2.005416 1 Cl pz
14 -1.916841 1 Cl py 196 1.603741 7 C s
284 1.457576 10 C px 15 1.441826 1 Cl pz
80 1.446150 3 C s 254 -1.268235 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620922D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.817588 1 Cl px 7 2.797172 1 Cl px
13 -2.021619 1 Cl px 12 -1.920927 1 Cl pz
9 -1.907340 1 Cl pz 15 1.382555 1 Cl pz
284 -1.229787 10 C px 255 -1.154881 9 C px
283 -1.149287 10 C s 16 1.124973 1 Cl px
Vector 345 Occ=0.000000D+00 E= 2.727955D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.994254 2 C s 8 -2.148836 1 Cl py
11 -2.143087 1 Cl py 9 -2.118406 1 Cl pz
12 -2.112458 1 Cl pz 7 -1.916168 1 Cl px
10 -1.911384 1 Cl px 14 1.676560 1 Cl py
15 1.656167 1 Cl pz 13 1.490434 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458721D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.391575 7 C s 254 3.130398 9 C s
279 3.028975 10 C s 196 -2.909974 7 C s
47 2.865771 2 C s 192 2.874205 7 C s
80 -2.848656 3 C s 246 2.799035 9 C s
184 -2.311336 7 C s 225 2.280888 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526160D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.864091 2 C s 43 4.689884 2 C s
39 -4.188855 2 C s 61 -3.018330 2 C dxx
64 -2.995520 2 C dyy 66 -2.988264 2 C dzz
225 2.776314 8 C s 196 -2.652357 7 C s
60 -2.581109 2 C dzz 55 -2.559212 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569533D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.063474 3 C s 221 -5.065416 8 C s
225 3.864402 8 C s 217 -3.395990 8 C s
163 3.314082 6 C s 47 -2.781677 2 C s
159 2.590677 6 C s 213 2.590521 8 C s
192 2.557531 7 C s 188 2.293361 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584160D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.456349 9 C s 196 6.171912 7 C s
254 -4.748058 9 C s 192 -4.692605 7 C s
188 -3.965686 7 C s 140 -3.684654 5 C py
168 -3.279918 6 C px 279 -3.231885 10 C s
76 2.796265 3 C s 184 2.772601 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593245D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.601551 7 C s 225 -6.071430 8 C s
279 -5.887221 10 C s 221 4.289751 8 C s
76 -4.125156 3 C s 163 3.572260 6 C s
275 -3.468300 10 C s 138 -3.428259 5 C s
159 3.225234 6 C s 134 3.063298 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613540D+01
MO Center= 6.7D-01, 7.2D-01, -2.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.099452 8 C s 221 -4.936614 8 C s
163 4.436455 6 C s 76 -4.304554 3 C s
250 4.168459 9 C s 254 -3.958530 9 C s
283 -3.922230 10 C s 72 -3.658987 3 C s
134 -3.412041 5 C s 80 3.200948 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625262D+01
MO Center= 6.6D-01, 2.3D-01, -8.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.644703 5 C s 225 -4.363553 8 C s
76 -4.231593 3 C s 130 4.010459 5 C s
275 3.514307 10 C s 126 -3.147055 5 C s
151 -2.787565 5 C dyy 250 -2.244174 9 C s
271 -2.158887 10 C s 93 2.009399 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651874D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.246445 6 C s 134 -5.529965 5 C s
192 -5.550086 7 C s 279 5.181384 10 C s
221 5.110171 8 C s 250 -5.056322 9 C s
76 4.062402 3 C s 196 3.468238 7 C s
225 -3.358514 8 C s 275 3.165064 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750502D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.391405 4 O s 101 5.180610 4 O s
97 -4.358881 4 O s 80 3.043349 3 C s
96 2.717167 4 O s 124 -2.584682 4 O dzz
119 -2.562537 4 O dxx 122 -2.553193 4 O dyy
51 2.504318 2 C s 113 -2.369059 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979142 1 Cl s 3 -1.766744 1 Cl s
1 -1.555303 1 Cl s 6 1.226606 1 Cl s
5 1.081628 1 Cl s 4 0.775796 1 Cl s
26 -0.624835 1 Cl dxx 29 -0.624872 1 Cl dyy
31 -0.624668 1 Cl dzz 51 -0.600916 2 C s
center of mass
--------------
x = -0.11087001 y = 0.00296855 z = -0.02902391
moments of inertia (a.u.)
------------------
1111.848548367702 -699.748900478726 319.732338147057
-699.748900478726 2332.175737791824 4.458676270553
319.732338147057 4.458676270553 3169.839026856484
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.833098 -0.156231 -0.156231 -1.520635
1 0 1 0 -2.860072 -1.592092 -1.592092 0.324113
1 0 0 1 0.989258 0.700780 0.700780 -0.412301
2 2 0 0 -77.017108 -612.159644 -612.159644 1147.302180
2 1 1 0 -12.646640 -178.024364 -178.024364 343.402088
2 1 0 1 2.004195 91.619014 91.619014 -181.233833
2 0 2 0 -69.948239 -288.639181 -288.639181 507.330123
2 0 1 1 1.667731 4.052337 4.052337 -6.436942
2 0 0 2 -52.519581 -66.841850 -66.841850 81.164119
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.516678 -3.403926 -0.347202 -0.000008 -0.000001 -0.000001
2 C -2.991115 -1.385565 2.025599 0.000005 0.000005 0.000004
3 C -1.873931 1.016902 0.829446 -0.000034 -0.000026 -0.000065
4 O -3.277844 2.857449 0.714893 0.000007 0.000003 0.000017
5 C 0.790313 1.015999 0.086771 0.000064 0.000031 0.000088
6 C 2.099280 3.339996 -0.151746 -0.000041 -0.000030 -0.000018
7 C 4.633379 3.573420 -0.909286 0.000015 0.000009 -0.000027
8 C 5.825880 1.229516 -1.318207 -0.000015 0.000001 0.000030
9 C 4.675983 -1.126876 -0.906572 -0.000008 0.000022 -0.000090
10 C 2.147960 -1.251012 -0.244536 -0.000004 -0.000010 0.000031
11 H -1.605554 -2.572355 2.953269 0.000005 0.000003 -0.000012
12 H -4.488315 -0.838523 3.311949 -0.000002 -0.000003 0.000005
13 H 1.020402 5.011408 0.358151 0.000009 -0.000002 -0.000001
14 H 7.757049 1.191899 -2.041060 -0.000000 -0.000002 0.000009
15 H 5.730602 -2.866886 -1.194794 0.000007 0.000003 0.000039
16 H 1.224972 -3.068568 -0.085335 0.000000 -0.000002 -0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 72.64 |
----------------------------------------
| WALL | 0.04 | 72.71 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -844.00565293 -1.4D-07 0.00002 0.00001 0.00086 0.00224 5171.0
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 1.83551 0.00000
2 Stretch 2 3 1.53833 -0.00001
3 Stretch 2 11 1.08305 -0.00000
4 Stretch 2 12 1.08392 0.00000
5 Stretch 3 4 1.22647 -0.00000
6 Stretch 3 5 1.46361 0.00001
7 Stretch 5 6 1.41709 -0.00002
8 Stretch 5 10 1.40927 -0.00000
9 Stretch 6 7 1.40506 0.00001
10 Stretch 6 13 1.08676 -0.00001
11 Stretch 7 8 1.40836 -0.00001
12 Stretch 8 9 1.40449 -0.00002
13 Stretch 8 14 1.09136 -0.00000
14 Stretch 9 10 1.38444 0.00000
15 Stretch 9 15 1.08745 -0.00000
16 Stretch 10 16 1.08200 0.00000
17 Bend 1 2 3 111.61972 0.00000
18 Bend 1 2 11 105.68786 0.00000
19 Bend 1 2 12 105.27948 -0.00000
20 Bend 2 3 4 116.34956 -0.00000
21 Bend 2 3 5 118.71221 0.00000
22 Bend 3 2 11 113.92606 -0.00001
23 Bend 3 2 12 108.57805 0.00000
24 Bend 3 5 6 119.63559 -0.00000
25 Bend 3 5 10 121.65159 -0.00000
26 Bend 4 3 5 124.78361 -0.00000
27 Bend 5 6 7 124.62580 0.00000
28 Bend 5 6 13 115.30267 0.00000
29 Bend 5 10 9 118.92707 -0.00001
30 Bend 5 10 16 121.12344 0.00000
31 Bend 6 5 10 118.58643 0.00000
32 Bend 6 7 8 113.20661 -0.00001
33 Bend 7 6 13 120.04438 -0.00001
34 Bend 7 8 9 124.32945 0.00000
35 Bend 7 8 14 119.30658 -0.00000
36 Bend 8 9 10 120.00127 0.00000
37 Bend 8 9 15 120.50758 0.00000
38 Bend 9 8 14 116.35023 -0.00000
39 Bend 9 10 16 119.87240 0.00000
40 Bend 10 9 15 119.42060 -0.00000
41 Bend 11 2 12 111.41095 0.00000
42 Torsion 1 2 3 4 89.88574 -0.00000
43 Torsion 1 2 3 5 -94.41633 -0.00001
44 Torsion 2 3 5 6 -157.47435 -0.00001
45 Torsion 2 3 5 10 18.38010 0.00000
46 Torsion 3 5 6 7 -178.38833 0.00001
47 Torsion 3 5 6 13 3.51430 0.00001
48 Torsion 3 5 10 9 -178.90910 -0.00001
49 Torsion 3 5 10 16 4.28826 -0.00001
50 Torsion 4 3 2 11 -150.50746 -0.00000
51 Torsion 4 3 2 12 -25.72551 -0.00000
52 Torsion 4 3 5 6 17.83097 -0.00002
53 Torsion 4 3 5 10 -166.31458 -0.00001
54 Torsion 5 3 2 11 25.19046 -0.00001
55 Torsion 5 3 2 12 149.97241 -0.00001
56 Torsion 5 6 7 8 -2.63202 -0.00000
57 Torsion 5 10 9 8 -2.08941 0.00000
58 Torsion 5 10 9 15 -179.05097 -0.00001
59 Torsion 6 5 10 9 -3.01252 0.00000
60 Torsion 6 5 10 16 -179.81516 0.00000
61 Torsion 6 7 8 9 -2.90388 0.00001
62 Torsion 6 7 8 14 175.69689 0.00001
63 Torsion 7 6 5 10 5.63029 -0.00000
64 Torsion 7 8 9 10 5.35297 -0.00001
65 Torsion 7 8 9 15 -177.71892 0.00001
66 Torsion 8 7 6 13 175.38087 -0.00000
67 Torsion 8 9 10 16 174.75413 0.00000
68 Torsion 10 5 6 13 -172.46708 -0.00000
69 Torsion 10 9 8 14 -173.28542 -0.00001
70 Torsion 14 8 9 15 3.64269 0.00001
71 Torsion 15 9 10 16 -2.20743 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12927E-06
Largest S eigenvalue : 4.72646E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.73D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 5174.8
Time prior to 1st pass: 5174.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056525397 -1.37D+03 1.79D-05 2.33D-06 5199.8
d= 0,ls=0.0,diis 2 -844.0056530416 -5.02D-07 3.63D-06 5.39D-08 5224.8
Total DFT energy = -844.005653041554
One electron energy = -2220.168958114075
Coulomb energy = 928.062545041445
Exchange-Corr. energy = -82.674738241555
Nuclear repulsion energy = 530.775498272631
Numeric. integr. density = 79.999962712659
Total iterative time = 49.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898641D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041011 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013667D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565231 3 C s 68 0.452958 3 C s
76 0.065747 3 C s 72 0.031320 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012572D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453218 2 C s
47 0.072432 2 C s 43 0.027440 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003771D+01
MO Center= 6.7D-01, 1.1D-01, -1.6D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.454376 5 C s 126 0.363863 5 C s
270 0.335809 10 C s 271 0.268994 10 C s
134 0.043510 5 C s 130 0.028978 5 C s
275 0.025596 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003717D+01
MO Center= 8.8D-01, -2.4D-01, -6.8D-02, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.454016 10 C s 271 0.363701 10 C s
125 -0.336100 5 C s 126 -0.269200 5 C s
279 0.041649 10 C s 196 -0.038903 7 C s
134 -0.034398 5 C s 225 0.032633 8 C s
275 0.028863 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002980D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564568 9 C s 242 0.452392 9 C s
250 0.059344 9 C s 225 0.036143 8 C s
246 0.033882 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001709D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452825 8 C s
221 0.066018 8 C s 225 -0.056091 8 C s
217 0.031739 8 C s 196 0.025453 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001360D+01
MO Center= 1.1D+00, 1.8D+00, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452840 6 C s
163 0.056739 6 C s 159 0.034502 6 C s
167 -0.027214 6 C s 254 -0.026013 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963274D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059123 7 C s 192 0.045237 7 C s
188 0.037665 7 C s 254 0.033512 9 C s
225 0.028190 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355083D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500765 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119423D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.830841 1 Cl pz 8 0.726998 1 Cl py
7 0.550143 1 Cl px 12 0.224667 1 Cl pz
11 0.196589 1 Cl py 10 0.148767 1 Cl px
15 0.035701 1 Cl pz 14 0.031224 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109920D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.906338 1 Cl pz 8 -0.741835 1 Cl py
7 -0.388492 1 Cl px 12 0.245001 1 Cl pz
11 -0.200534 1 Cl py 10 -0.105020 1 Cl px
15 0.038278 1 Cl pz 14 -0.031315 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109779D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033871 1 Cl px 8 -0.665911 1 Cl py
10 0.279476 1 Cl px 11 -0.180008 1 Cl py
9 -0.101893 1 Cl pz 13 0.043639 1 Cl px
14 -0.028113 1 Cl py 12 -0.027544 1 Cl pz
Vector 15 Occ=2.000000D+00 E=-9.124167D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473377 4 O s 105 0.326430 4 O s
72 0.218027 3 C s 97 -0.162395 4 O s
96 -0.105405 4 O s 76 0.099225 3 C s
68 -0.097038 3 C s 103 -0.089566 4 O py
74 0.074472 3 C py 43 0.068314 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462076D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584970 1 Cl s 4 -0.327446 1 Cl s
43 0.250689 2 C s 6 0.222240 1 Cl s
3 -0.181698 1 Cl s 2 0.088970 1 Cl s
39 -0.087991 2 C s 101 -0.084689 4 O s
22 0.078094 1 Cl s 105 -0.070794 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000281D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255465 10 C s 130 0.250770 5 C s
246 0.210615 9 C s 159 0.175534 6 C s
217 0.167079 8 C s 5 -0.113256 1 Cl s
188 0.113064 7 C s 134 0.098356 5 C s
126 -0.094477 5 C s 271 -0.094156 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190387D-01
MO Center= 2.8D-01, -9.4D-02, 8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257769 1 Cl s 246 0.205906 9 C s
43 -0.201185 2 C s 72 -0.201055 3 C s
217 0.198910 8 C s 130 -0.185970 5 C s
4 -0.144334 1 Cl s 101 0.137999 4 O s
6 0.122210 1 Cl s 105 0.118830 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865859D-01
MO Center= 3.9D-01, 1.5D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256647 6 C s 43 -0.234316 2 C s
5 0.223366 1 Cl s 246 -0.205380 9 C s
130 0.168692 5 C s 4 -0.124276 1 Cl s
275 -0.111404 10 C s 6 0.107491 1 Cl s
188 0.104855 7 C s 163 0.104141 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714546D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248339 10 C s 188 -0.227347 7 C s
43 -0.215910 2 C s 217 -0.210642 8 C s
5 0.173381 1 Cl s 159 -0.147541 6 C s
279 0.108212 10 C s 130 0.098664 5 C s
4 -0.096414 1 Cl s 271 -0.092073 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818747D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243356 3 C s 217 0.211503 8 C s
159 -0.175631 6 C s 275 -0.148956 10 C s
43 -0.131013 2 C s 131 -0.125918 5 C px
101 -0.114855 4 O s 105 -0.108047 4 O s
73 0.096838 3 C px 130 0.095751 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401187D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234771 9 C s 188 -0.194373 7 C s
159 0.165591 6 C s 275 -0.163028 10 C s
132 0.138159 5 C py 219 -0.119847 8 C py
340 0.116529 15 H s 250 0.107519 9 C s
217 -0.102005 8 C s 128 0.097185 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014666D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218884 3 C s 130 -0.173178 5 C s
51 -0.168180 2 C s 188 0.149668 7 C s
105 -0.144292 4 O s 101 -0.140030 4 O s
45 0.135645 2 C py 76 0.120407 3 C s
217 -0.112329 8 C s 103 -0.102698 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798069D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139457 10 C py 196 -0.136336 7 C s
45 0.134641 2 C py 51 -0.127335 2 C s
300 -0.127827 11 H s 350 -0.126511 16 H s
167 0.123857 6 C s 44 -0.120987 2 C px
254 0.106889 9 C s 131 0.104364 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390373D-01
MO Center= 1.0D-01, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181182 2 C px 310 -0.143869 12 H s
40 0.127511 2 C px 48 0.121287 2 C px
350 -0.115229 16 H s 330 -0.114231 14 H s
309 -0.112770 12 H s 16 0.108823 1 Cl px
218 -0.106797 8 C px 277 0.100758 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302529D-01
MO Center= -7.5D-01, -4.4D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183384 1 Cl py 46 -0.175116 2 C pz
51 -0.151607 2 C s 102 -0.147238 4 O px
196 -0.137120 7 C s 74 -0.132788 3 C py
50 -0.131214 2 C pz 8 -0.119196 1 Cl py
6 -0.118076 1 Cl s 105 0.117606 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233287D-01
MO Center= -1.2D+00, -2.1D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212479 1 Cl pz 17 0.166718 1 Cl py
75 -0.141575 3 C pz 6 -0.140191 1 Cl s
9 -0.137345 1 Cl pz 45 -0.127923 2 C py
102 0.118562 4 O px 44 -0.112396 2 C px
8 -0.108571 1 Cl py 16 0.108750 1 Cl px
Vector 28 Occ=2.000000D+00 E=-3.008143D-01
MO Center= -6.7D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.191968 4 O py 105 0.180848 4 O s
73 0.168308 3 C px 188 0.142210 7 C s
99 0.136175 4 O py 107 0.130621 4 O py
101 0.122563 4 O s 69 0.116918 3 C px
131 -0.111582 5 C px 102 -0.099723 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783349D-01
MO Center= 9.2D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175729 9 C px 276 -0.169787 10 C px
103 -0.142479 4 O py 225 -0.139399 8 C s
243 0.124959 9 C px 160 0.122716 6 C px
272 -0.119632 10 C px 132 -0.116584 5 C py
340 0.107160 15 H s 189 -0.103534 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729750D-01
MO Center= 1.6D+00, 5.4D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201889 9 C py 161 0.190511 6 C py
219 -0.147948 8 C py 244 0.140466 9 C py
157 0.132574 6 C py 340 -0.124264 15 H s
252 0.118499 9 C py 132 -0.113046 5 C py
320 0.107000 13 H s 131 -0.105244 5 C px
Vector 31 Occ=2.000000D+00 E=-2.538018D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259645 2 C s 104 -0.232377 4 O pz
18 -0.200652 1 Cl pz 108 -0.197668 4 O pz
75 -0.165463 3 C pz 100 -0.158732 4 O pz
9 0.127753 1 Cl pz 21 -0.116481 1 Cl pz
79 -0.112503 3 C pz 71 -0.111611 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.343201D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180985 10 C py 132 -0.144474 5 C py
350 -0.145147 16 H s 218 0.142834 8 C px
161 0.137186 6 C py 273 0.127102 10 C py
330 0.125813 14 H s 349 -0.124546 16 H s
281 0.120435 10 C py 351 -0.106946 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094685D-01
MO Center= 4.0D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203622 1 Cl px 17 -0.159428 1 Cl py
278 -0.156050 10 C pz 19 0.139430 1 Cl px
249 -0.139084 9 C pz 7 -0.127459 1 Cl px
104 0.125262 4 O pz 196 0.122649 7 C s
225 -0.118893 8 C s 282 -0.118728 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065400D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370770 3 C s 18 0.366396 1 Cl pz
17 -0.333161 1 Cl py 51 -0.295862 2 C s
254 -0.288242 9 C s 21 0.253814 1 Cl pz
82 -0.234491 3 C py 9 -0.228174 1 Cl pz
284 0.228025 10 C px 20 -0.225776 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984840D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405235 1 Cl px 284 0.383319 10 C px
80 0.327350 3 C s 255 0.308224 9 C px
19 0.287256 1 Cl px 168 -0.267344 6 C px
254 -0.267149 9 C s 167 -0.264978 6 C s
225 -0.258759 8 C s 227 0.257590 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796605D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177108 6 C px 189 -0.162378 7 C px
218 0.157162 8 C px 320 -0.130790 13 H s
225 -0.127742 8 C s 156 0.123783 6 C px
185 -0.119808 7 C px 330 0.118405 14 H s
219 -0.114304 8 C py 214 0.109021 8 C px
Vector 37 Occ=2.000000D+00 E=-1.320844D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269738 4 O px 106 0.260678 4 O px
103 0.205654 4 O py 107 0.196136 4 O py
98 0.187264 4 O px 196 0.155646 7 C s
104 -0.150336 4 O pz 99 0.144403 4 O py
51 0.142631 2 C s 108 -0.143129 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050029D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210026 5 C pz 249 -0.188196 9 C pz
137 0.179356 5 C pz 220 -0.174293 8 C pz
253 -0.171498 9 C pz 162 0.144747 6 C pz
224 -0.140881 8 C pz 104 -0.138701 4 O pz
129 0.137818 5 C pz 108 -0.131157 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.825884D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205771 10 C pz 80 0.204176 3 C s
191 -0.200573 7 C pz 282 0.191743 10 C pz
162 -0.173777 6 C pz 284 0.171274 10 C px
195 -0.156989 7 C pz 254 -0.152830 9 C s
166 -0.151778 6 C pz 255 0.141416 9 C px
Vector 40 Occ=2.000000D+00 E=-8.176717D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.624814 9 C s 192 0.274900 7 C s
80 -0.266371 3 C s 190 0.265817 7 C py
194 0.246094 7 C py 283 0.238879 10 C s
196 -0.235231 7 C s 188 0.230457 7 C s
225 -0.231445 8 C s 139 -0.212147 5 C px
Vector 41 Occ=0.000000D+00 E= 5.575221D-02
MO Center= -7.7D-01, 5.7D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158170 7 C s 22 -0.951326 1 Cl s
139 -0.773248 5 C px 53 -0.504624 2 C py
225 -0.504609 8 C s 138 -0.437430 5 C s
352 0.419467 16 H s 285 0.399976 10 C py
54 -0.351228 2 C pz 82 -0.346773 3 C py
Vector 42 Occ=0.000000D+00 E= 8.583020D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.417645 2 C s 225 3.871890 8 C s
196 -2.552277 7 C s 312 -2.466546 12 H s
139 2.351288 5 C px 284 -2.174767 10 C px
302 -2.117307 11 H s 342 -2.062261 15 H s
254 1.904162 9 C s 256 -1.757941 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792942D-02
MO Center= 1.9D+00, -2.0D+00, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.930073 5 C px 342 -4.749184 15 H s
225 4.603907 8 C s 80 3.705804 3 C s
255 3.557253 9 C px 138 2.964338 5 C s
167 -2.936306 6 C s 254 -2.751718 9 C s
256 -2.725241 9 C py 312 2.606242 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067663D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.172732 7 C s 22 -3.396048 1 Cl s
51 3.353418 2 C s 352 3.019185 16 H s
284 2.914991 10 C px 254 -2.318759 9 C s
312 2.002399 12 H s 54 -1.810112 2 C pz
285 1.770296 10 C py 225 -1.695264 8 C s
Vector 45 Occ=0.000000D+00 E= 1.158865D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.264746 7 C s 312 -3.962201 12 H s
332 -3.930692 14 H s 352 3.481489 16 H s
302 3.301895 11 H s 285 3.000818 10 C py
226 2.974785 8 C px 52 -2.272459 2 C px
254 -2.115095 9 C s 284 1.728031 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296892D-01
MO Center= 2.5D+00, -7.8D-01, -5.3D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.079907 8 C s 80 7.810512 3 C s
226 -7.613435 8 C px 332 7.356429 14 H s
138 7.081101 5 C s 51 -6.883546 2 C s
342 -5.860565 15 H s 196 -4.993657 7 C s
254 -4.873306 9 C s 302 4.433367 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325763D-01
MO Center= 7.7D-03, 2.5D+00, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.080400 9 C s 80 -12.426224 3 C s
139 -10.337013 5 C px 322 7.550935 13 H s
284 -7.252018 10 C px 196 -7.127630 7 C s
168 5.903289 6 C px 169 -5.672615 6 C py
81 -5.356010 3 C px 140 5.366620 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419319D-01
MO Center= 1.3D+00, 4.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.464485 9 C s 322 3.425061 13 H s
168 3.307030 6 C px 352 -3.252925 16 H s
80 -3.194254 3 C s 196 -3.085831 7 C s
225 -2.989257 8 C s 140 2.581244 5 C py
342 2.401607 15 H s 169 -2.212053 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447407D-01
MO Center= 9.3D-01, -8.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.620879 16 H s 225 6.783905 8 C s
256 -5.327618 9 C py 302 -5.095531 11 H s
342 -4.945329 15 H s 285 4.907943 10 C py
283 -4.767426 10 C s 168 -3.273284 6 C px
332 3.135065 14 H s 226 -3.097979 8 C px
Vector 50 Occ=0.000000D+00 E= 1.609063D-01
MO Center= -9.7D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.826370 8 C s 283 -6.628616 10 C s
256 -5.162373 9 C py 352 5.117344 16 H s
342 -4.092494 15 H s 254 -3.845402 9 C s
167 -2.711555 6 C s 285 2.710224 10 C py
22 2.689727 1 Cl s 51 -2.395674 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643234D-01
MO Center= -9.8D-01, -3.3D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.877168 2 C s 80 -9.673599 3 C s
82 6.294704 3 C py 138 -6.014605 5 C s
196 5.810348 7 C s 285 4.920031 10 C py
256 -4.889299 9 C py 283 -4.495333 10 C s
53 4.058191 2 C py 322 -3.926573 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681307D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.128171 8 C s 283 -9.121407 10 C s
51 8.846143 2 C s 139 8.771675 5 C px
254 -7.464414 9 C s 196 -5.750358 7 C s
138 5.349941 5 C s 256 -5.245354 9 C py
54 -5.032722 2 C pz 22 -4.403792 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775050D-01
MO Center= -1.7D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.209771 7 C s 284 7.167708 10 C px
51 -7.008094 2 C s 225 -7.017656 8 C s
168 -5.165283 6 C px 138 -4.959483 5 C s
82 -4.714569 3 C py 139 -4.730484 5 C px
283 4.409967 10 C s 197 -3.723397 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851139D-01
MO Center= 2.9D-02, 2.0D-01, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.705896 7 C s 254 -15.596801 9 C s
225 -10.867206 8 C s 284 10.843335 10 C px
80 10.642063 3 C s 140 -10.446124 5 C py
168 -9.822861 6 C px 255 7.675445 9 C px
283 7.376840 10 C s 197 -5.797816 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896466D-01
MO Center= 7.2D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.729672 9 C s 80 -5.224513 3 C s
284 -3.610172 10 C px 139 -3.245435 5 C px
312 -3.183144 12 H s 196 -2.393785 7 C s
283 2.296139 10 C s 81 -2.025926 3 C px
22 1.939317 1 Cl s 54 1.820193 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966450D-01
MO Center= 4.7D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.298795 5 C px 80 17.930458 3 C s
254 -15.032414 9 C s 138 14.216345 5 C s
196 -14.070826 7 C s 225 12.976153 8 C s
51 11.884080 2 C s 167 -9.948597 6 C s
285 -7.260714 10 C py 283 -6.747717 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043846D-01
MO Center= 1.6D+00, 1.5D-01, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.616188 7 C s 225 -13.977614 8 C s
284 11.419151 10 C px 283 9.213638 10 C s
140 -7.797166 5 C py 80 7.741097 3 C s
255 7.762111 9 C px 254 -7.480849 9 C s
168 -5.324907 6 C px 197 -4.997800 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089139D-01
MO Center= 1.5D+00, -1.1D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.558474 2 C s 139 10.641871 5 C px
167 -8.881564 6 C s 255 8.183831 9 C px
225 6.064130 8 C s 342 -5.885240 15 H s
81 5.264492 3 C px 285 -5.204231 10 C py
227 5.118567 8 C py 140 -4.831659 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131518D-01
MO Center= 6.0D-01, 4.6D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.805968 2 C s 139 15.396781 5 C px
167 -12.169714 6 C s 254 -10.331366 9 C s
81 9.274241 3 C px 255 7.383569 9 C px
83 -6.843452 3 C pz 284 6.710201 10 C px
80 6.061438 3 C s 82 5.339645 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172320D-01
MO Center= 4.4D-01, -1.7D-01, 1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -25.960755 8 C s 51 24.721033 2 C s
138 -16.116849 5 C s 196 12.109280 7 C s
81 10.571779 3 C px 80 -9.424410 3 C s
256 7.307529 9 C py 226 7.018660 8 C px
283 7.022336 10 C s 22 -6.765954 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.186235D-01
MO Center= -1.0D+00, -6.8D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.640569 9 C s 196 -15.845418 7 C s
283 8.169853 10 C s 140 7.301743 5 C py
256 7.315261 9 C py 80 -7.157746 3 C s
284 -7.146776 10 C px 352 -6.614390 16 H s
51 6.103695 2 C s 312 -5.274309 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255719D-01
MO Center= -3.1D-01, -1.6D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.203838 10 C s 225 -9.059762 8 C s
256 8.397807 9 C py 284 8.298124 10 C px
227 7.779966 8 C py 312 6.694829 12 H s
255 6.569462 9 C px 51 -5.238411 2 C s
285 -5.160689 10 C py 169 -4.826243 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301734D-01
MO Center= 9.3D-01, -1.4D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.419468 8 C s 256 -13.244732 9 C py
283 -11.185680 10 C s 285 10.376448 10 C py
80 -9.927265 3 C s 284 -7.944226 10 C px
342 -6.962072 15 H s 302 6.618743 11 H s
227 -6.493154 8 C py 352 6.323708 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371141D-01
MO Center= 5.8D-02, -4.8D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.458145 5 C px 80 13.323171 3 C s
254 -11.997535 9 C s 81 10.537436 3 C px
22 9.632805 1 Cl s 196 -9.514467 7 C s
285 -9.501711 10 C py 167 -8.287057 6 C s
53 8.077248 2 C py 255 8.073161 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441720D-01
MO Center= 1.6D+00, 4.6D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.216553 9 C s 80 -15.594742 3 C s
196 -15.445104 7 C s 284 -14.562860 10 C px
225 11.318221 8 C s 226 -7.665814 8 C px
139 -7.027574 5 C px 332 6.665654 14 H s
352 -6.694517 16 H s 168 5.791728 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465756D-01
MO Center= 1.1D+00, -2.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -20.104318 3 C s 51 19.492275 2 C s
138 -14.774019 5 C s 254 11.948879 9 C s
226 9.376216 8 C px 196 8.391837 7 C s
225 -8.353720 8 C s 255 -7.394278 9 C px
139 -6.796154 5 C px 302 -6.440592 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525750D-01
MO Center= 5.5D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.537440 9 C s 51 -19.377664 2 C s
139 -18.388870 5 C px 80 -16.404941 3 C s
225 -16.119149 8 C s 167 14.175219 6 C s
168 12.942849 6 C px 196 -12.274436 7 C s
140 11.243072 5 C py 283 10.945147 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585126D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.923852 2 C s 168 20.808270 6 C px
225 -19.934916 8 C s 81 16.954285 3 C px
197 15.408880 7 C px 82 14.432644 3 C py
196 -12.586961 7 C s 169 12.174322 6 C py
198 -9.525120 7 C py 227 -8.924686 8 C py
Vector 69 Occ=0.000000D+00 E= 2.617913D-01
MO Center= 1.4D+00, 4.9D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.718033 7 C s 51 6.148733 2 C s
254 -6.056627 9 C s 284 4.758367 10 C px
168 -4.268312 6 C px 167 -4.211950 6 C s
228 -3.926841 8 C pz 83 -3.533726 3 C pz
139 3.448321 5 C px 199 3.319036 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658219D-01
MO Center= 9.9D-01, 4.3D-01, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.303514 9 C s 80 -6.596620 3 C s
225 -6.081177 8 C s 285 6.086257 10 C py
352 5.918175 16 H s 139 -5.069319 5 C px
196 -3.822200 7 C s 342 -3.562220 15 H s
168 3.480517 6 C px 52 -2.964973 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693959D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.041246 9 C s 139 7.603415 5 C px
169 7.551886 6 C py 322 -6.620243 13 H s
22 6.145179 1 Cl s 140 -5.341965 5 C py
82 5.103675 3 C py 80 4.124813 3 C s
168 -3.885358 6 C px 227 -3.831645 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752611D-01
MO Center= 8.6D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.552321 2 C s 80 -9.025613 3 C s
284 -7.431027 10 C px 254 5.769281 9 C s
82 5.737452 3 C py 196 -5.733540 7 C s
140 4.595681 5 C py 168 4.504979 6 C px
83 -4.240755 3 C pz 141 4.054245 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.792839D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.498129 8 C s 51 -17.797900 2 C s
197 -10.492330 7 C px 81 -9.700968 3 C px
168 -9.428659 6 C px 82 -7.929642 3 C py
352 -7.603257 16 H s 255 -7.088206 9 C px
198 5.620644 7 C py 227 5.370649 8 C py
Vector 74 Occ=0.000000D+00 E= 2.856779D-01
MO Center= 1.4D+00, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.054303 8 C py 254 12.513858 9 C s
80 -11.778148 3 C s 168 -9.415261 6 C px
352 8.988420 16 H s 51 8.630129 2 C s
255 8.656564 9 C px 167 -8.340771 6 C s
285 7.880646 10 C py 138 -7.445018 5 C s
Vector 75 Occ=0.000000D+00 E= 2.929746D-01
MO Center= 6.8D-01, 3.6D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.452154 8 C s 196 14.502991 7 C s
227 -14.334941 8 C py 283 -13.658945 10 C s
80 -12.821940 3 C s 284 -12.810967 10 C px
51 12.601659 2 C s 255 -12.348652 9 C px
256 -9.565085 9 C py 254 -7.448156 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990838D-01
MO Center= 6.1D-01, 7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.402422 2 C s 225 -16.892507 8 C s
283 8.513838 10 C s 22 -8.085704 1 Cl s
254 7.098398 9 C s 256 5.987498 9 C py
83 -5.312870 3 C pz 140 5.111438 5 C py
139 4.606079 5 C px 196 -4.276621 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088425D-01
MO Center= 4.4D-01, 2.7D-02, 9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.320105 9 C s 51 -25.878149 2 C s
225 -19.803961 8 C s 283 19.688041 10 C s
139 -18.543554 5 C px 81 -16.243194 3 C px
227 14.635013 8 C py 285 12.787319 10 C py
80 -11.812320 3 C s 167 10.769899 6 C s
Vector 78 Occ=0.000000D+00 E= 3.153110D-01
MO Center= 1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.756482 3 C s 196 -26.087153 7 C s
225 -23.334055 8 C s 138 16.422467 5 C s
22 -13.950360 1 Cl s 140 12.527202 5 C py
256 12.188321 9 C py 283 12.088702 10 C s
168 10.657440 6 C px 285 -10.628966 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235700D-01
MO Center= 1.4D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.497475 2 C s 80 -34.806220 3 C s
254 34.560348 9 C s 225 -29.111080 8 C s
138 -23.489570 5 C s 140 16.148442 5 C py
168 12.399551 6 C px 283 11.787865 10 C s
226 10.434343 8 C px 139 -9.513086 5 C px
Vector 80 Occ=0.000000D+00 E= 3.277263D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.242122 8 C s 51 48.627330 2 C s
196 -45.549296 7 C s 283 -33.121737 10 C s
167 -30.968394 6 C s 82 19.249770 3 C py
81 18.224432 3 C px 139 14.353767 5 C px
198 11.967173 7 C py 80 -11.608405 3 C s
Vector 81 Occ=0.000000D+00 E= 3.344445D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.948671 9 C s 196 47.621425 7 C s
227 -39.984207 8 C py 283 -37.451954 10 C s
225 27.496438 8 C s 255 -24.808994 9 C px
256 -23.270784 9 C py 197 13.541201 7 C px
198 -10.081217 7 C py 167 9.431185 6 C s
Vector 82 Occ=0.000000D+00 E= 3.395298D-01
MO Center= 6.4D-01, 2.0D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.560955 3 C s 139 27.783748 5 C px
167 -26.736433 6 C s 255 23.934640 9 C px
227 22.167277 8 C py 254 -22.121212 9 C s
138 17.153388 5 C s 284 16.669282 10 C px
285 -13.473441 10 C py 140 -13.399291 5 C py
Vector 83 Occ=0.000000D+00 E= 3.444267D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.914233 9 C s 139 -32.333264 5 C px
225 -31.947449 8 C s 283 28.893052 10 C s
138 -23.637494 5 C s 80 -20.165226 3 C s
227 18.730774 8 C py 256 17.459763 9 C py
197 -13.218186 7 C px 51 -11.842267 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532388D-01
MO Center= 1.2D+00, 2.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.291976 8 C py 255 -42.192140 9 C px
167 41.480889 6 C s 80 -36.425100 3 C s
284 -36.063999 10 C px 283 -34.156539 10 C s
139 -29.316782 5 C px 197 27.612958 7 C px
225 23.212908 8 C s 140 22.353203 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617090D-01
MO Center= 1.1D+00, 9.6D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.552069 7 C s 225 -46.640984 8 C s
284 46.584226 10 C px 168 -44.203855 6 C px
283 38.183971 10 C s 138 -37.561187 5 C s
197 -34.514222 7 C px 167 -33.157714 6 C s
140 -32.124617 5 C py 255 31.127299 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694485D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.233232 6 C s 227 -29.891981 8 C py
168 23.694667 6 C px 255 -22.529711 9 C px
284 -22.635545 10 C px 197 22.228097 7 C px
256 -17.330408 9 C py 283 -16.940095 10 C s
139 -15.859116 5 C px 198 -14.565889 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823359D-01
MO Center= 8.4D-01, 1.2D+00, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.261123 6 C px 197 47.263796 7 C px
227 -44.497916 8 C py 80 37.537820 3 C s
254 -37.312257 9 C s 169 36.601934 6 C py
196 -34.796267 7 C s 225 -33.047078 8 C s
51 31.477180 2 C s 138 29.011619 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966830D-01
MO Center= -5.0D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.241400 2 C s 168 27.887719 6 C px
227 -25.677706 8 C py 197 21.645488 7 C px
225 -21.578189 8 C s 255 -19.032939 9 C px
22 -17.224532 1 Cl s 80 -16.573199 3 C s
81 16.078758 3 C px 169 15.404201 6 C py
Vector 89 Occ=0.000000D+00 E= 4.035790D-01
MO Center= 6.3D-01, -1.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 54.011534 7 C s 138 -27.157316 5 C s
168 -26.687039 6 C px 284 21.317158 10 C px
197 -18.878291 7 C px 51 16.961504 2 C s
140 -17.007681 5 C py 225 -13.953882 8 C s
169 -13.348764 6 C py 167 -12.926881 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136267D-01
MO Center= 4.5D-01, 2.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.450896 7 C s 80 -12.414303 3 C s
168 -12.406256 6 C px 138 -10.789650 5 C s
256 10.074147 9 C py 139 -8.573284 5 C px
342 8.049056 15 H s 81 -7.663337 3 C px
255 -6.704681 9 C px 51 5.218990 2 C s
Vector 91 Occ=0.000000D+00 E= 4.151072D-01
MO Center= -3.0D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.939944 2 C s 168 18.743619 6 C px
196 -16.770294 7 C s 82 16.007314 3 C py
80 -15.680995 3 C s 284 -13.741233 10 C px
254 12.953333 9 C s 256 -12.263005 9 C py
283 -11.483252 10 C s 22 -8.294041 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188590D-01
MO Center= 2.0D+00, 5.5D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.070931 3 C s 254 -24.526289 9 C s
138 18.581710 5 C s 139 16.074858 5 C px
226 -14.710092 8 C px 169 12.612759 6 C py
255 11.245842 9 C px 196 -10.059536 7 C s
332 9.062352 14 H s 284 8.779596 10 C px
Vector 93 Occ=0.000000D+00 E= 4.343270D-01
MO Center= -4.3D-01, 9.6D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.945391 7 C s 254 -23.762067 9 C s
168 -19.452175 6 C px 225 19.523497 8 C s
140 -16.503059 5 C py 139 15.209274 5 C px
256 -10.831208 9 C py 167 -10.284728 6 C s
283 -10.236768 10 C s 51 8.775511 2 C s
Vector 94 Occ=0.000000D+00 E= 4.428637D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.967904 8 C s 254 -14.227826 9 C s
283 -14.069217 10 C s 82 12.984560 3 C py
51 11.665394 2 C s 256 -11.437728 9 C py
139 10.615437 5 C px 140 -7.218250 5 C py
227 -7.217994 8 C py 167 -5.884787 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545726D-01
MO Center= -8.1D-01, 6.2D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.624365 2 C s 139 14.115060 5 C px
167 -13.676278 6 C s 284 13.687105 10 C px
285 -12.974670 10 C py 80 12.530868 3 C s
81 12.154384 3 C px 254 -11.204930 9 C s
256 10.820943 9 C py 83 -8.638425 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676576D-01
MO Center= -1.5D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.268894 6 C px 225 -24.115475 8 C s
51 18.403645 2 C s 254 16.921429 9 C s
196 -16.668883 7 C s 140 14.697133 5 C py
167 12.937601 6 C s 226 10.964480 8 C px
197 10.788739 7 C px 80 -10.589616 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850816D-01
MO Center= -3.0D-01, 6.8D-01, 9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.206512 8 C s 80 -25.948832 3 C s
168 -23.355028 6 C px 196 20.241160 7 C s
167 -14.897289 6 C s 138 -13.337412 5 C s
283 -13.322307 10 C s 140 -12.965960 5 C py
226 -12.395756 8 C px 197 -11.054366 7 C px
Vector 98 Occ=0.000000D+00 E= 4.937292D-01
MO Center= -1.3D+00, -5.2D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.048270 2 C s 167 -13.673195 6 C s
255 10.047532 9 C px 168 -9.806060 6 C px
227 9.323581 8 C py 139 8.531872 5 C px
285 -8.149559 10 C py 284 7.247323 10 C px
197 -6.574249 7 C px 47 -6.014706 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973012D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.063006 2 C s 284 11.558125 10 C px
225 -9.408920 8 C s 167 -9.082154 6 C s
81 7.786701 3 C px 196 6.864747 7 C s
138 -6.252720 5 C s 169 6.196712 6 C py
250 -5.716877 9 C s 254 -5.707706 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096954D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.995607 2 C s 80 11.001570 3 C s
254 -9.612600 9 C s 285 -9.424181 10 C py
81 9.161634 3 C px 284 7.691968 10 C px
352 -6.897437 16 H s 225 -6.353712 8 C s
167 -6.134789 6 C s 256 5.575248 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180039D-01
MO Center= -1.5D+00, -7.4D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.266452 3 C s 196 -10.901108 7 C s
139 10.488237 5 C px 167 -9.655855 6 C s
255 9.049256 9 C px 227 8.833414 8 C py
81 7.725020 3 C px 76 6.848923 3 C s
82 6.403984 3 C py 138 5.942953 5 C s
Vector 102 Occ=0.000000D+00 E= 5.284865D-01
MO Center= 1.0D-01, -8.6D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.300886 7 C s 254 -13.783419 9 C s
168 -11.895966 6 C px 284 11.260765 10 C px
140 -11.114851 5 C py 139 10.755302 5 C px
255 10.304789 9 C px 167 -9.986408 6 C s
80 8.546031 3 C s 227 6.610976 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423349D-01
MO Center= -5.7D-01, -3.3D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.741798 2 C s 196 11.866247 7 C s
167 -8.371356 6 C s 138 -8.036408 5 C s
82 7.307170 3 C py 284 7.329372 10 C px
225 -7.156948 8 C s 140 -6.217322 5 C py
81 6.162070 3 C px 254 -5.509977 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562307D-01
MO Center= 6.2D-01, -2.9D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.731788 3 C s 254 -22.223014 9 C s
138 21.755781 5 C s 139 17.985136 5 C px
225 15.762830 8 C s 283 -12.521125 10 C s
196 -11.310757 7 C s 169 10.652787 6 C py
227 -8.615046 8 C py 197 8.557015 7 C px
Vector 105 Occ=0.000000D+00 E= 5.603433D-01
MO Center= -1.2D+00, -8.1D-01, 2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.696863 7 C s 51 13.329453 2 C s
139 11.605587 5 C px 168 11.072636 6 C px
197 8.433626 7 C px 283 -7.747391 10 C s
169 7.406391 6 C py 81 7.296787 3 C px
227 -7.218565 8 C py 82 6.433108 3 C py
Vector 106 Occ=0.000000D+00 E= 5.658861D-01
MO Center= -3.2D-01, -9.6D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.920718 6 C s 82 -6.273249 3 C py
81 -5.542311 3 C px 140 5.360624 5 C py
279 5.053635 10 C s 51 -4.799793 2 C s
163 -4.642594 6 C s 134 4.414867 5 C s
197 3.835031 7 C px 47 3.747021 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800741D-01
MO Center= -3.1D-01, -5.8D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.812938 9 C s 80 -10.514316 3 C s
139 -9.129564 5 C px 283 8.518192 10 C s
227 7.953430 8 C py 138 -6.923410 5 C s
197 -5.530005 7 C px 134 5.134110 5 C s
169 -4.971692 6 C py 250 -4.590712 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823098D-01
MO Center= 3.1D-01, 1.3D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.549889 2 C s 163 6.741676 6 C s
225 -4.977778 8 C s 254 4.712605 9 C s
196 -4.211497 7 C s 168 4.127012 6 C px
250 -3.869952 9 C s 134 3.783681 5 C s
76 3.327542 3 C s 109 -3.340065 4 O s
Vector 109 Occ=0.000000D+00 E= 5.937264D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.320667 7 C s 139 -10.067186 5 C px
51 -7.190545 2 C s 225 -6.693984 8 C s
138 -6.531832 5 C s 82 -6.282832 3 C py
168 -6.086495 6 C px 284 4.448342 10 C px
76 -3.847402 3 C s 22 -3.530588 1 Cl s
Vector 110 Occ=0.000000D+00 E= 6.043672D-01
MO Center= 3.0D-01, -5.2D-01, -8.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.058873 1 Cl s 279 5.571654 10 C s
51 -4.647472 2 C s 76 4.670052 3 C s
53 4.316360 2 C py 352 4.293991 16 H s
81 4.260449 3 C px 221 -3.922545 8 C s
255 3.545977 9 C px 82 3.266436 3 C py
Vector 111 Occ=0.000000D+00 E= 6.126243D-01
MO Center= 8.3D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.021764 3 C s 284 19.321686 10 C px
255 16.599004 9 C px 167 -14.291709 6 C s
227 14.147110 8 C py 254 -12.000738 9 C s
283 11.527375 10 C s 168 -11.387675 6 C px
197 -9.229699 7 C px 140 -9.094510 5 C py
Vector 112 Occ=0.000000D+00 E= 6.188655D-01
MO Center= -7.1D-01, -6.0D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.452037 10 C s 168 11.904671 6 C px
227 -11.662602 8 C py 255 -9.787798 9 C px
225 8.759431 8 C s 197 8.473793 7 C px
256 -7.815475 9 C py 284 -6.780585 10 C px
167 6.703251 6 C s 22 5.686294 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.243305D-01
MO Center= 5.3D-01, -8.3D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.903432 8 C s 196 -9.128327 7 C s
51 8.534910 2 C s 22 -7.135201 1 Cl s
279 6.215434 10 C s 76 -4.579561 3 C s
254 4.598837 9 C s 138 4.489224 5 C s
283 -4.510409 10 C s 140 3.541644 5 C py
Vector 114 Occ=0.000000D+00 E= 6.400112D-01
MO Center= 7.0D-01, -1.7D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.694657 6 C px 283 -17.519151 10 C s
196 -16.486858 7 C s 227 -14.408169 8 C py
51 13.226268 2 C s 197 12.922220 7 C px
255 -11.812379 9 C px 284 -11.785697 10 C px
256 -11.658283 9 C py 225 11.138340 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477643D-01
MO Center= 1.3D+00, 4.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.673908 3 C s 284 13.410135 10 C px
283 13.120021 10 C s 254 -12.707464 9 C s
255 11.352217 9 C px 225 -10.734146 8 C s
139 10.481952 5 C px 196 10.473878 7 C s
168 -10.285784 6 C px 285 -9.676367 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487670D-01
MO Center= -5.6D-01, -1.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.563185 6 C s 168 11.815242 6 C px
197 9.593231 7 C px 225 -9.517664 8 C s
196 -8.597983 7 C s 284 -8.149373 10 C px
227 -7.908219 8 C py 139 -6.879751 5 C px
169 6.333588 6 C py 140 5.915038 5 C py
Vector 117 Occ=0.000000D+00 E= 6.612164D-01
MO Center= 8.6D-01, 5.9D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.358302 7 C s 254 -12.301903 9 C s
284 9.246408 10 C px 80 8.866421 3 C s
225 -7.744119 8 C s 140 -7.637338 5 C py
167 -7.522570 6 C s 221 -7.195352 8 C s
250 6.510419 9 C s 279 -6.188193 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742721D-01
MO Center= 7.9D-01, -3.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.306551 8 C s 47 7.490223 2 C s
254 7.519319 9 C s 22 -5.924538 1 Cl s
196 -5.547339 7 C s 139 -4.922113 5 C px
284 -4.296340 10 C px 227 4.198081 8 C py
51 -4.158689 2 C s 76 -3.876222 3 C s
Vector 119 Occ=0.000000D+00 E= 6.779368D-01
MO Center= 8.7D-01, 2.5D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.383429 2 C s 168 16.779692 6 C px
196 -15.885079 7 C s 80 -15.155103 3 C s
254 14.500516 9 C s 284 -12.076686 10 C px
140 11.630356 5 C py 227 -11.119060 8 C py
197 11.004712 7 C px 255 -10.466594 9 C px
Vector 120 Occ=0.000000D+00 E= 6.829989D-01
MO Center= 1.7D-01, 1.5D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.439810 5 C px 138 10.177079 5 C s
47 10.051939 2 C s 225 9.864479 8 C s
196 -9.348607 7 C s 51 8.982255 2 C s
254 -7.720866 9 C s 80 6.663186 3 C s
283 -6.580733 10 C s 169 5.899700 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881246D-01
MO Center= 4.3D-01, 3.9D-02, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.138223 2 C s 225 -15.223150 8 C s
284 11.452397 10 C px 139 10.831998 5 C px
80 9.358805 3 C s 81 9.199530 3 C px
283 8.716947 10 C s 256 8.411990 9 C py
167 -7.887377 6 C s 285 -7.167189 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039546D-01
MO Center= 1.1D+00, 2.8D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.480516 8 C s 196 -10.078249 7 C s
283 -6.578285 10 C s 284 -6.577522 10 C px
138 6.287740 5 C s 6 4.751157 1 Cl s
22 -3.313302 1 Cl s 256 -2.859463 9 C py
250 2.827244 9 C s 47 2.482775 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094813D-01
MO Center= -1.5D-01, -2.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.857084 9 C s 80 20.288247 3 C s
284 13.072539 10 C px 196 11.188179 7 C s
51 -8.808793 2 C s 225 -8.319101 8 C s
139 8.188767 5 C px 140 -8.030163 5 C py
255 7.152812 9 C px 6 6.383195 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200975D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.010193 8 C s 196 -10.051449 7 C s
284 -7.076911 10 C px 51 -6.189813 2 C s
283 -5.010019 10 C s 254 4.855517 9 C s
138 4.736130 5 C s 76 -3.563631 3 C s
80 -3.275345 3 C s 81 -3.253725 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251179D-01
MO Center= 8.3D-01, -3.2D-02, 1.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.380349 3 C s 80 -5.690935 3 C s
283 -5.210883 10 C s 225 4.991368 8 C s
255 -5.003782 9 C px 227 -4.739259 8 C py
279 4.342665 10 C s 284 -4.288464 10 C px
6 -4.131622 1 Cl s 256 -3.718801 9 C py
Vector 126 Occ=0.000000D+00 E= 7.286853D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.140018 8 C s 51 15.346015 2 C s
192 -9.632773 7 C s 255 9.278620 9 C px
82 8.405511 3 C py 81 8.270991 3 C px
76 -7.898040 3 C s 283 7.434624 10 C s
140 -6.623440 5 C py 227 6.229621 8 C py
Vector 127 Occ=0.000000D+00 E= 7.480209D-01
MO Center= 1.5D-01, -5.9D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.028043 2 C s 80 -16.998944 3 C s
284 -14.511486 10 C px 255 -13.316971 9 C px
76 -12.386166 3 C s 227 -11.444756 8 C py
168 10.621374 6 C px 254 9.996086 9 C s
140 9.026166 5 C py 197 8.781060 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565632D-01
MO Center= 7.6D-01, 5.6D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.344636 2 C s 168 10.525972 6 C px
80 10.361008 3 C s 225 -8.989499 8 C s
81 8.926324 3 C px 196 -8.963468 7 C s
279 8.010305 10 C s 254 -7.690789 9 C s
250 -7.586367 9 C s 169 7.423676 6 C py
Vector 129 Occ=0.000000D+00 E= 7.673851D-01
MO Center= 1.2D+00, 3.3D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.424084 2 C s 225 -14.713550 8 C s
196 13.841153 7 C s 227 -12.930807 8 C py
80 -12.541654 3 C s 167 11.260531 6 C s
138 -11.204023 5 C s 255 -11.011785 9 C px
139 -10.919621 5 C px 197 8.424428 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704312D-01
MO Center= 1.1D+00, 1.5D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.222959 3 C s 51 -16.816704 2 C s
284 9.721924 10 C px 254 -9.345469 9 C s
138 8.778245 5 C s 225 -7.319528 8 C s
256 6.999483 9 C py 285 -6.415258 10 C py
283 5.997934 10 C s 255 5.956946 9 C px
Vector 131 Occ=0.000000D+00 E= 7.798037D-01
MO Center= 6.1D-01, 1.0D-01, -8.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.428824 2 C s 139 15.447024 5 C px
80 14.788659 3 C s 254 -13.780131 9 C s
285 -9.885796 10 C py 163 9.038186 6 C s
81 8.284364 3 C px 167 -8.186100 6 C s
192 -7.612785 7 C s 196 -7.206140 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828192D-01
MO Center= 2.0D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.745993 8 C s 196 -18.770212 7 C s
51 -18.237077 2 C s 221 -15.965224 8 C s
284 -13.060250 10 C px 226 -11.139755 8 C px
138 10.967728 5 C s 283 -10.816339 10 C s
250 10.338351 9 C s 254 8.249940 9 C s
Vector 133 Occ=0.000000D+00 E= 7.927555D-01
MO Center= 1.6D+00, 6.3D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.606140 8 C s 283 -22.543487 10 C s
254 -22.327354 9 C s 221 -14.746972 8 C s
139 14.430174 5 C px 138 14.270952 5 C s
80 12.353601 3 C s 250 11.585307 9 C s
256 -10.842485 9 C py 227 -8.763605 8 C py
Vector 134 Occ=0.000000D+00 E= 8.005282D-01
MO Center= 1.0D+00, -6.5D-03, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.219580 7 C s 51 -17.844893 2 C s
139 -17.674754 5 C px 225 -16.009527 8 C s
138 -14.893131 5 C s 192 -12.506871 7 C s
168 -11.330763 6 C px 163 10.096241 6 C s
167 9.334202 6 C s 80 -8.641405 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102568D-01
MO Center= 4.8D-02, 2.0D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.664681 2 C s 80 -10.248092 3 C s
138 -10.270169 5 C s 196 8.364146 7 C s
22 -7.173994 1 Cl s 221 6.895994 8 C s
225 -6.153113 8 C s 192 -5.311002 7 C s
54 -4.854721 2 C pz 301 -4.345545 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120878D-01
MO Center= 8.0D-01, -8.9D-02, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.830310 2 C s 196 23.844023 7 C s
138 -13.878738 5 C s 254 -11.400582 9 C s
82 9.466864 3 C py 80 -9.333419 3 C s
167 -8.887259 6 C s 226 8.442387 8 C px
285 8.144958 10 C py 81 8.039672 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202440D-01
MO Center= 1.3D+00, 5.2D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.382032 9 C s 225 19.878170 8 C s
139 14.709350 5 C px 196 14.673030 7 C s
168 -14.161551 6 C px 140 -12.286481 5 C py
167 -12.119264 6 C s 256 -10.444085 9 C py
283 -10.094581 10 C s 250 9.048820 9 C s
Vector 138 Occ=0.000000D+00 E= 8.280894D-01
MO Center= 1.5D+00, 1.3D+00, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.895667 8 C s 254 -17.037144 9 C s
139 12.240810 5 C px 80 11.816315 3 C s
168 -10.668666 6 C px 226 -10.483712 8 C px
283 -9.745012 10 C s 138 9.110978 5 C s
140 -8.385979 5 C py 169 7.796817 6 C py
Vector 139 Occ=0.000000D+00 E= 8.293831D-01
MO Center= 1.1D+00, 6.7D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.672161 8 C s 167 12.216419 6 C s
168 12.056556 6 C px 254 11.450693 9 C s
139 -9.894326 5 C px 192 -8.908768 7 C s
140 8.608159 5 C py 80 -8.132992 3 C s
284 -8.137594 10 C px 250 7.396855 9 C s
Vector 140 Occ=0.000000D+00 E= 8.421823D-01
MO Center= 7.5D-01, 8.9D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.043292 9 C s 80 -13.942674 3 C s
196 -13.130517 7 C s 139 -10.564771 5 C px
140 9.147297 5 C py 134 7.835977 5 C s
51 7.534814 2 C s 284 -7.225060 10 C px
168 6.362170 6 C px 221 -5.411146 8 C s
Vector 141 Occ=0.000000D+00 E= 8.523454D-01
MO Center= 5.0D-01, 2.2D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.405320 9 C s 225 -11.640155 8 C s
134 -11.222943 5 C s 256 9.741280 9 C py
76 9.314446 3 C s 283 9.352360 10 C s
196 -8.950091 7 C s 250 -8.240733 9 C s
51 7.904441 2 C s 227 5.878464 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543525D-01
MO Center= 9.6D-01, 3.2D-01, 8.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.027784 9 C s 76 -11.573718 3 C s
51 -9.685021 2 C s 196 -9.705841 7 C s
168 8.705731 6 C px 167 8.417045 6 C s
284 -8.359448 10 C px 279 -7.897919 10 C s
80 -6.796554 3 C s 139 -6.112561 5 C px
Vector 143 Occ=0.000000D+00 E= 8.701442D-01
MO Center= 7.5D-01, 1.2D-01, -9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.226304 5 C s 80 -6.818387 3 C s
192 -6.094949 7 C s 196 5.690541 7 C s
225 5.428575 8 C s 221 -4.925274 8 C s
138 -3.599036 5 C s 281 -3.554554 10 C py
81 -3.536027 3 C px 169 -3.544997 6 C py
Vector 144 Occ=0.000000D+00 E= 8.772336D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.492657 6 C s 51 8.108655 2 C s
196 -7.839793 7 C s 225 6.173944 8 C s
254 5.054665 9 C s 76 -5.015180 3 C s
279 -4.325036 10 C s 82 3.905477 3 C py
284 -3.910624 10 C px 167 -3.673950 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866866D-01
MO Center= 5.0D-01, 5.3D-01, -4.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.761768 3 C s 138 8.808925 5 C s
279 8.207018 10 C s 196 -7.274714 7 C s
254 -6.753988 9 C s 168 6.128967 6 C px
163 -5.979297 6 C s 197 5.712809 7 C px
225 -4.573934 8 C s 139 4.254907 5 C px
Vector 146 Occ=0.000000D+00 E= 9.101338D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.134996 3 C s 139 4.415074 5 C px
284 4.166998 10 C px 254 -3.991103 9 C s
192 3.399953 7 C s 255 3.030246 9 C px
6 -2.702690 1 Cl s 283 2.678834 10 C s
168 -2.650726 6 C px 167 -2.605440 6 C s
Vector 147 Occ=0.000000D+00 E= 9.225114D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.246620 6 C s 192 -15.865817 7 C s
279 15.045650 10 C s 250 -14.207777 9 C s
134 -13.358035 5 C s 221 12.586982 8 C s
227 8.394556 8 C py 254 7.864248 9 C s
255 6.724491 9 C px 225 -6.031789 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382392D-01
MO Center= 3.0D-01, 8.8D-02, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.953832 6 C s 192 -12.758663 7 C s
51 8.281690 2 C s 80 -7.427051 3 C s
227 -6.597009 8 C py 168 6.286460 6 C px
255 -6.049145 9 C px 134 -5.769529 5 C s
221 5.425720 8 C s 139 -5.384059 5 C px
Vector 149 Occ=0.000000D+00 E= 9.602866D-01
MO Center= 9.3D-01, 1.4D-01, -2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.261349 5 C px 196 -11.056564 7 C s
51 10.706172 2 C s 80 9.980270 3 C s
47 -8.107331 2 C s 192 7.091597 7 C s
138 6.951436 5 C s 254 -5.727788 9 C s
168 5.496720 6 C px 81 5.236151 3 C px
Vector 150 Occ=0.000000D+00 E= 9.637025D-01
MO Center= 4.7D-01, -9.4D-02, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.684934 8 C py 80 10.700956 3 C s
283 10.222180 10 C s 255 9.669828 9 C px
284 9.559066 10 C px 225 -7.540661 8 C s
51 -7.425874 2 C s 256 7.142015 9 C py
197 -6.796875 7 C px 167 -6.565420 6 C s
Vector 151 Occ=0.000000D+00 E= 9.731025D-01
MO Center= 9.4D-01, 7.3D-01, -9.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.006152 2 C s 168 -11.964002 6 C px
225 10.824265 8 C s 197 -9.935527 7 C px
227 9.544022 8 C py 167 -8.162398 6 C s
165 7.451860 6 C py 51 -6.671280 2 C s
80 -6.420163 3 C s 221 -5.906195 8 C s
Vector 152 Occ=0.000000D+00 E= 9.928717D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.457066 6 C px 283 -7.333781 10 C s
51 6.550704 2 C s 196 -6.415901 7 C s
227 -5.530294 8 C py 197 5.045607 7 C px
82 4.669517 3 C py 225 4.595279 8 C s
81 4.371324 3 C px 163 4.357329 6 C s
Vector 153 Occ=0.000000D+00 E= 1.011014D+00
MO Center= 5.9D-01, 6.7D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.469107 8 C s 134 4.688401 5 C s
196 3.516209 7 C s 168 -3.056399 6 C px
279 -2.763937 10 C s 80 -2.569155 3 C s
81 -2.315727 3 C px 139 -1.948785 5 C px
283 -1.953591 10 C s 51 -1.849758 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018497D+00
MO Center= 4.5D-01, 1.3D-01, 9.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.852036 5 C py 163 -10.672875 6 C s
284 9.929546 10 C px 167 -8.713721 6 C s
280 -8.735869 10 C px 168 -8.292496 6 C px
227 7.991386 8 C py 255 7.705766 9 C px
47 -7.568096 2 C s 80 7.380035 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035419D+00
MO Center= 6.1D-01, 3.5D-01, 3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.299671 2 C s 192 -9.227555 7 C s
279 7.097364 10 C s 51 -6.255971 2 C s
250 -5.671720 9 C s 221 5.070305 8 C s
167 4.901972 6 C s 76 -4.847281 3 C s
284 -4.302286 10 C px 225 4.151270 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077737D+00
MO Center= 5.0D-01, -8.5D-03, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.396928 5 C s 76 -8.709206 3 C s
51 -5.465952 2 C s 225 4.597601 8 C s
254 4.406289 9 C s 284 -4.314883 10 C px
196 -4.098074 7 C s 77 -3.963906 3 C px
163 -3.749681 6 C s 279 -3.168385 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086044D+00
MO Center= 3.8D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.682146 5 C s 136 -8.246174 5 C py
78 7.602403 3 C py 254 7.028533 9 C s
109 -5.884188 4 O s 139 -5.597413 5 C px
163 5.478836 6 C s 168 -4.894599 6 C px
80 -4.178586 3 C s 227 4.153384 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133742D+00
MO Center= 1.1D+00, 3.2D-03, 8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.405363 9 C s 221 18.965370 8 C s
192 -18.378352 7 C s 134 -17.065526 5 C s
279 15.949145 10 C s 163 14.344034 6 C s
252 -9.691172 9 C py 222 -8.727341 8 C px
47 7.987177 2 C s 80 8.007839 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149708D+00
MO Center= 8.7D-01, 2.9D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.654523 10 C s 250 -11.846142 9 C s
136 6.837883 5 C py 221 6.810034 8 C s
135 -5.974246 5 C px 281 5.819554 10 C py
163 -4.882557 6 C s 168 4.855774 6 C px
227 -4.765973 8 C py 197 4.727456 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153886D+00
MO Center= 1.2D-01, -1.0D-02, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.649618 5 C px 163 -6.377539 6 C s
77 5.887321 3 C px 76 5.433301 3 C s
168 -5.107139 6 C px 196 4.886287 7 C s
250 4.785933 9 C s 284 4.778531 10 C px
283 4.748585 10 C s 192 4.410316 7 C s
Vector 161 Occ=0.000000D+00 E= 1.167923D+00
MO Center= 4.7D-01, 1.5D-01, -1.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.917103 10 C s 250 -12.235775 9 C s
221 11.187714 8 C s 254 10.929700 9 C s
80 -8.692983 3 C s 192 -8.582878 7 C s
139 -8.256305 5 C px 281 8.100108 10 C py
136 7.469105 5 C py 135 -6.151119 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182149D+00
MO Center= 2.8D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.304580 3 C s 136 7.107521 5 C py
80 -7.012742 3 C s 135 6.938300 5 C px
134 -6.591769 5 C s 163 -6.424075 6 C s
279 6.446899 10 C s 221 5.727811 8 C s
196 4.987558 7 C s 225 4.841076 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194658D+00
MO Center= 7.7D-01, -6.8D-02, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.000782 9 C s 134 8.438272 5 C s
76 -7.757583 3 C s 139 -7.094093 5 C px
135 -6.118410 5 C px 80 -5.397661 3 C s
51 -5.290531 2 C s 283 4.399276 10 C s
279 4.211023 10 C s 82 -3.743659 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199150D+00
MO Center= 5.7D-01, 4.9D-01, 3.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.493020 10 C s 136 7.849112 5 C py
254 7.831129 9 C s 192 -7.464202 7 C s
138 -7.303446 5 C s 164 7.259699 6 C px
134 -6.955501 5 C s 139 -6.742871 5 C px
80 -6.393685 3 C s 135 -6.212098 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224920D+00
MO Center= 1.1D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.611152 9 C s 80 5.355887 3 C s
225 -4.370012 8 C s 76 -4.336656 3 C s
196 -4.167445 7 C s 136 -3.144246 5 C py
109 3.111342 4 O s 284 2.950580 10 C px
138 2.920514 5 C s 51 -2.769397 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235815D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -4.899181 10 C s 163 4.639071 6 C s
80 -2.299154 3 C s 82 2.217187 3 C py
136 -2.221941 5 C py 81 2.086630 3 C px
221 -2.074331 8 C s 51 2.058026 2 C s
281 -1.969290 10 C py 192 -1.882499 7 C s
Vector 167 Occ=0.000000D+00 E= 1.242914D+00
MO Center= 3.0D-01, 4.6D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.655876 5 C s 163 -13.551371 6 C s
192 13.546404 7 C s 279 -11.319375 10 C s
250 10.634625 9 C s 135 9.378822 5 C px
221 -8.605227 8 C s 281 -7.699322 10 C py
252 6.181807 9 C py 164 -6.036401 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252086D+00
MO Center= 1.6D-01, 2.9D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.048216 6 C s 134 -9.688841 5 C s
167 9.732433 6 C s 51 -7.987582 2 C s
139 -7.978282 5 C px 221 7.506070 8 C s
47 -7.381743 2 C s 168 7.381520 6 C px
80 -6.562869 3 C s 254 6.464281 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263057D+00
MO Center= -5.2D-01, 3.7D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.894587 5 C px 80 6.050674 3 C s
284 4.913255 10 C px 134 -4.772102 5 C s
279 4.763396 10 C s 250 -4.584690 9 C s
254 -4.571795 9 C s 167 -4.465207 6 C s
285 -4.148796 10 C py 255 3.825825 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277280D+00
MO Center= 6.3D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.108538 10 C s 76 -10.838773 3 C s
135 -10.631155 5 C px 51 -8.979943 2 C s
221 7.562383 8 C s 139 -6.921099 5 C px
254 6.625651 9 C s 77 -6.124730 3 C px
82 -5.712777 3 C py 167 5.267878 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289363D+00
MO Center= -7.6D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.297271 10 C s 134 -15.148991 5 C s
250 -12.123092 9 C s 221 9.847070 8 C s
163 9.198971 6 C s 192 -8.954708 7 C s
281 8.096710 10 C py 135 -8.020329 5 C px
196 6.689310 7 C s 251 5.324297 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297218D+00
MO Center= -1.0D+00, 3.7D-01, 4.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.758823 2 C s 105 -5.758728 4 O s
134 -5.401897 5 C s 51 -4.806210 2 C s
78 4.572001 3 C py 80 3.631440 3 C s
254 -3.182273 9 C s 76 -2.976834 3 C s
192 -2.985088 7 C s 6 -2.811515 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315122D+00
MO Center= 2.0D-01, 2.8D-01, 1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.730668 2 C s 225 -10.271187 8 C s
47 9.735621 2 C s 279 -6.946171 10 C s
76 -6.311414 3 C s 81 5.939774 3 C px
136 -5.354167 5 C py 80 4.865530 3 C s
78 4.762753 3 C py 254 -4.342856 9 C s
Vector 174 Occ=0.000000D+00 E= 1.315658D+00
MO Center= 5.8D-01, 6.4D-01, 5.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.300996 9 C s 76 10.621628 3 C s
167 -9.106079 6 C s 51 8.733684 2 C s
279 8.630539 10 C s 284 7.676875 10 C px
196 7.532328 7 C s 134 -6.848864 5 C s
138 -6.583640 5 C s 227 6.119271 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335189D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.966503 10 C s 51 3.886339 2 C s
192 -3.832763 7 C s 80 -3.645032 3 C s
283 -3.043311 10 C s 196 -2.876744 7 C s
47 2.834415 2 C s 140 2.830319 5 C py
284 -2.837430 10 C px 168 2.777618 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347468D+00
MO Center= 9.0D-01, 1.2D+00, -4.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.369353 7 C s 279 -10.550277 10 C s
76 8.747083 3 C s 164 -7.834833 6 C px
135 7.732455 5 C px 134 -6.979002 5 C s
225 -6.920502 8 C s 196 -6.672646 7 C s
80 6.494900 3 C s 163 -5.472672 6 C s
Vector 177 Occ=0.000000D+00 E= 1.359104D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.401784 5 C s 250 -8.289591 9 C s
227 6.698788 8 C py 167 -6.298672 6 C s
80 -6.156617 3 C s 197 -5.930453 7 C px
254 5.765423 9 C s 168 -5.621817 6 C px
223 -5.010942 8 C py 138 -4.715303 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365860D+00
MO Center= 5.7D-01, 3.8D-01, 2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.335396 7 C s 227 7.328835 8 C py
279 -7.316848 10 C s 167 -7.148439 6 C s
251 -6.185337 9 C px 255 6.204702 9 C px
168 -5.669796 6 C px 223 -5.650931 8 C py
47 -5.255573 2 C s 105 4.792184 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384445D+00
MO Center= 2.5D-01, 5.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.941549 3 C s 51 -13.180968 2 C s
225 11.880138 8 C s 134 -11.275461 5 C s
135 9.864725 5 C px 168 -9.129994 6 C px
163 -8.800909 6 C s 77 8.118226 3 C px
221 6.332794 8 C s 192 -5.593780 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396484D+00
MO Center= -4.2D-01, 6.1D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.407501 2 C s 82 4.791933 3 C py
250 -4.786725 9 C s 280 4.712926 10 C px
163 4.661284 6 C s 78 4.178922 3 C py
136 -3.964268 5 C py 135 -3.896395 5 C px
221 3.430028 8 C s 134 3.369809 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401791D+00
MO Center= -2.5D-01, 6.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.323517 3 C s 254 6.079672 9 C s
196 -5.834321 7 C s 81 -5.595576 3 C px
51 -5.450829 2 C s 47 5.398183 2 C s
136 -5.413043 5 C py 167 5.259312 6 C s
163 4.485755 6 C s 78 3.965233 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419837D+00
MO Center= 3.8D-01, 8.3D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.974440 2 C s 192 -5.557908 7 C s
134 -5.226683 5 C s 77 3.126849 3 C px
135 2.919836 5 C px 225 2.849651 8 C s
138 2.696225 5 C s 283 -2.556972 10 C s
227 -2.523221 8 C py 254 -2.464075 9 C s
Vector 183 Occ=0.000000D+00 E= 1.439491D+00
MO Center= 1.1D+00, 7.5D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.677119 9 C s 280 -7.422415 10 C px
251 -6.285337 9 C px 196 5.240187 7 C s
279 -5.014367 10 C s 225 -4.678924 8 C s
136 4.073441 5 C py 138 -3.537070 5 C s
168 -3.361948 6 C px 283 3.263045 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456320D+00
MO Center= 6.7D-01, 4.0D-01, -2.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.330920 5 C s 279 -10.382935 10 C s
163 -9.236094 6 C s 105 -8.947536 4 O s
76 8.389153 3 C s 168 -4.981577 6 C px
283 4.840852 10 C s 80 -4.685982 3 C s
280 -4.664891 10 C px 221 4.618362 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464633D+00
MO Center= -4.6D-02, -1.3D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.181494 3 C s 254 -7.834322 9 C s
250 7.464183 9 C s 284 7.263909 10 C px
192 6.234451 7 C s 280 -6.047091 10 C px
225 -5.637615 8 C s 255 5.475518 9 C px
139 5.035735 5 C px 283 5.011304 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470075D+00
MO Center= 1.0D+00, 1.6D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.465213 10 C s 134 -10.504334 5 C s
254 -8.330135 9 C s 225 6.959597 8 C s
80 6.699000 3 C s 139 6.235402 5 C px
163 -6.137711 6 C s 283 -5.387862 10 C s
192 4.923467 7 C s 138 4.717625 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485513D+00
MO Center= 9.9D-01, 5.5D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.870390 10 C s 225 7.286315 8 C s
250 -6.580492 9 C s 134 -6.307353 5 C s
136 5.224098 5 C py 283 -5.053705 10 C s
76 -4.754290 3 C s 256 -4.624263 9 C py
51 4.505300 2 C s 196 -4.320083 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498430D+00
MO Center= 1.1D+00, 1.2D-01, -8.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.676451 7 C s 225 -7.494615 8 C s
76 6.830141 3 C s 250 -6.298372 9 C s
284 6.146584 10 C px 51 5.453197 2 C s
105 4.926059 4 O s 77 4.729402 3 C px
279 4.170425 10 C s 254 -4.137471 9 C s
Vector 189 Occ=0.000000D+00 E= 1.505134D+00
MO Center= 9.6D-01, -3.5D-01, -5.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.314050 10 C s 250 -8.675313 9 C s
80 -7.465034 3 C s 134 -7.125619 5 C s
192 7.047379 7 C s 76 6.099070 3 C s
275 -4.743042 10 C s 254 4.523082 9 C s
138 -4.181600 5 C s 47 3.998187 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509425D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.648618 9 C s 192 -7.784799 7 C s
221 -6.232781 8 C s 223 5.314767 8 C py
252 4.203368 9 C py 279 4.190407 10 C s
134 3.396049 5 C s 196 3.144912 7 C s
227 -2.967758 8 C py 283 -2.649786 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516288D+00
MO Center= 1.2D+00, 1.6D-01, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.284809 5 C s 250 -11.000017 9 C s
80 -9.512442 3 C s 139 -8.208789 5 C px
254 8.107143 9 C s 280 7.844687 10 C px
279 6.248851 10 C s 251 6.082709 9 C px
76 -4.780156 3 C s 285 4.612606 10 C py
Vector 192 Occ=0.000000D+00 E= 1.525563D+00
MO Center= 1.3D+00, 5.2D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.372893 9 C s 221 -11.720100 8 C s
163 10.267779 6 C s 252 8.160062 9 C py
136 -7.808702 5 C py 223 7.461652 8 C py
227 -7.097534 8 C py 76 7.017332 3 C s
283 -6.850464 10 C s 255 -6.727997 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545038D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.604300 8 C s 250 6.985061 9 C s
139 6.640548 5 C px 134 -6.330845 5 C s
167 -5.848750 6 C s 51 5.052646 2 C s
221 -4.899300 8 C s 227 3.895092 8 C py
223 -3.699254 8 C py 80 3.676239 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547288D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.389576 5 C s 192 -7.904039 7 C s
80 6.199246 3 C s 163 -6.013795 6 C s
255 5.906073 9 C px 225 -4.741183 8 C s
221 4.679678 8 C s 51 -4.301760 2 C s
283 4.132459 10 C s 222 -3.771994 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561978D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.375787 5 C py 163 -6.867045 6 C s
165 6.335044 6 C py 164 6.240424 6 C px
135 6.186421 5 C px 196 6.126424 7 C s
134 5.960275 5 C s 51 5.828676 2 C s
167 -5.848871 6 C s 105 5.643508 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574842D+00
MO Center= 1.3D+00, 3.5D-01, -6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.849027 10 C s 221 6.812970 8 C s
136 6.549851 5 C py 192 -6.186739 7 C s
250 -5.741933 9 C s 252 -4.457217 9 C py
164 3.827410 6 C px 223 -3.663299 8 C py
281 3.449813 10 C py 255 3.253636 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581070D+00
MO Center= 1.2D+00, 5.4D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.491002 8 C s 80 -9.195517 3 C s
254 7.548337 9 C s 138 -6.903332 5 C s
169 -6.374552 6 C py 196 6.223993 7 C s
192 -5.193756 7 C s 197 -4.925242 7 C px
139 -4.881038 5 C px 285 4.607686 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599522D+00
MO Center= -4.3D-02, -2.1D-01, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.278870 2 C s 283 -7.132330 10 C s
225 6.430444 8 C s 254 -6.453158 9 C s
196 5.982158 7 C s 250 -5.379690 9 C s
136 -5.318575 5 C py 280 5.096834 10 C px
227 -4.881873 8 C py 221 -4.802162 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626703D+00
MO Center= 1.2D-01, 4.4D-01, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.054810 5 C py 279 9.366009 10 C s
163 -8.072191 6 C s 192 7.224469 7 C s
281 6.906417 10 C py 168 -6.615996 6 C px
196 6.494029 7 C s 76 6.271617 3 C s
165 5.266759 6 C py 78 -4.617542 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635654D+00
MO Center= 1.2D+00, 4.6D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.826659 7 C s 134 13.187276 5 C s
279 -11.374861 10 C s 163 -10.616743 6 C s
221 -10.101031 8 C s 250 9.925380 9 C s
47 -6.762943 2 C s 281 -4.837935 10 C py
222 4.528686 8 C px 252 4.432497 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656027D+00
MO Center= 9.1D-02, 5.7D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.077907 8 C s 47 8.893722 2 C s
163 -6.769401 6 C s 168 -6.497852 6 C px
51 -5.688694 2 C s 134 5.201235 5 C s
165 4.883291 6 C py 136 4.773245 5 C py
135 4.052588 5 C px 43 -3.999793 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675642D+00
MO Center= -1.9D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.794926 2 C s 80 -16.639388 3 C s
134 16.369411 5 C s 279 -15.182329 10 C s
254 11.817253 9 C s 76 -11.009667 3 C s
47 9.547709 2 C s 138 -8.458824 5 C s
163 -8.369599 6 C s 284 -7.081940 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688271D+00
MO Center= 1.4D+00, 4.0D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.436337 8 C s 196 -15.729750 7 C s
221 -11.807964 8 C s 138 8.269792 5 C s
192 7.992623 7 C s 283 -7.636927 10 C s
226 -7.171864 8 C px 134 -6.529495 5 C s
250 6.201284 9 C s 284 -5.741225 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695546D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.862266 8 C s 221 -17.431309 8 C s
192 16.222016 7 C s 196 -14.621144 7 C s
250 14.661298 9 C s 279 -12.574976 10 C s
138 11.047928 5 C s 283 -9.881438 10 C s
51 -9.240956 2 C s 163 -9.256812 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704128D+00
MO Center= 1.1D+00, 8.3D-01, 7.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.673467 9 C s 163 18.711853 6 C s
51 18.148527 2 C s 139 14.248324 5 C px
192 -12.338523 7 C s 196 11.647974 7 C s
225 10.924449 8 C s 140 -10.221244 5 C py
283 -9.786107 10 C s 167 -9.527466 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708728D+00
MO Center= 8.2D-01, -5.9D-01, 8.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.410240 7 C s 279 -16.824817 10 C s
51 -14.237683 2 C s 250 12.946716 9 C s
134 9.702427 5 C s 163 -8.471479 6 C s
254 -8.039203 9 C s 140 -7.632783 5 C py
168 -7.008972 6 C px 221 -6.072196 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746638D+00
MO Center= 8.0D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.851415 7 C s 76 7.836467 3 C s
134 -7.871620 5 C s 138 -6.839146 5 C s
47 -6.642676 2 C s 163 6.380744 6 C s
72 -4.318030 3 C s 225 -4.159747 8 C s
80 -4.045360 3 C s 105 4.048707 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779769D+00
MO Center= 6.5D-01, 5.1D-01, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.742376 2 C s 80 4.691669 3 C s
135 4.035463 5 C px 138 3.787276 5 C s
225 3.746216 8 C s 76 3.334144 3 C s
254 -2.801998 9 C s 285 -2.644181 10 C py
51 -2.589284 2 C s 78 2.519880 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815710D+00
MO Center= -7.3D-01, 3.2D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.935886 2 C s 51 -9.848710 2 C s
168 -7.300875 6 C px 135 5.840590 5 C px
77 5.764549 3 C px 80 5.107276 3 C s
134 -4.880191 5 C s 140 -4.694251 5 C py
225 4.598300 8 C s 255 4.535636 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852052D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.961992 6 C px 227 -8.379816 8 C py
167 7.753798 6 C s 197 7.287534 7 C px
134 -6.292567 5 C s 255 -5.782564 9 C px
51 5.259726 2 C s 165 -5.229044 6 C py
140 5.079386 5 C py 136 -5.046376 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870839D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.663321 5 C s 250 7.442636 9 C s
279 -7.204637 10 C s 163 -6.383751 6 C s
281 -5.033243 10 C py 76 -4.512470 3 C s
6 3.724130 1 Cl s 330 3.426564 14 H s
221 -3.050039 8 C s 168 2.775749 6 C px
Vector 212 Occ=0.000000D+00 E= 1.895138D+00
MO Center= 2.0D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.394759 1 Cl s 227 5.925122 8 C py
197 -4.594794 7 C px 283 4.604980 10 C s
255 4.486932 9 C px 47 -3.903645 2 C s
284 3.730397 10 C px 168 -3.693519 6 C px
167 -3.329099 6 C s 169 -3.254502 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919707D+00
MO Center= -7.4D-01, -1.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.129420 1 Cl s 225 -4.401433 8 C s
47 -3.669238 2 C s 22 -3.422217 1 Cl s
37 -3.261250 1 Cl dzz 139 -3.155946 5 C px
32 -3.120345 1 Cl dxx 35 -3.113385 1 Cl dyy
135 -2.843444 5 C px 76 -2.465302 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947571D+00
MO Center= 4.7D-01, 6.8D-01, 2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.466149 6 C s 227 -4.164525 8 C py
197 3.991253 7 C px 284 -3.360698 10 C px
255 -3.287272 9 C px 283 -3.241671 10 C s
340 3.222837 15 H s 51 -3.171079 2 C s
169 3.169301 6 C py 138 2.975614 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970479D+00
MO Center= -5.9D-01, 4.3D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.186693 1 Cl s 279 7.179759 10 C s
250 -4.489607 9 C s 136 4.396288 5 C py
281 2.998766 10 C py 135 -2.791880 5 C px
47 -2.651656 2 C s 35 -2.220862 1 Cl dyy
254 2.217927 9 C s 22 -2.198020 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054028D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.977304 2 C s 6 -6.178885 1 Cl s
43 -4.595323 2 C s 90 3.850976 3 C dxx
105 -3.608898 4 O s 72 2.869685 3 C s
64 -2.789892 2 C dyy 148 -2.718546 5 C dxx
22 2.648349 1 Cl s 66 -2.658457 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127105D+00
MO Center= 2.3D+00, -2.1D-01, -4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.203063 8 C s 223 -4.287175 8 C py
135 4.215568 5 C px 251 -3.942697 9 C px
280 -3.259534 10 C px 136 3.206151 5 C py
279 -3.149509 10 C s 294 3.159225 10 C dxy
252 -3.058142 9 C py 165 2.927392 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151275D+00
MO Center= 2.0D+00, 1.3D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.827764 9 C s 279 -4.847270 10 C s
265 4.302258 9 C dxy 294 3.690547 10 C dxy
51 3.581903 2 C s 236 3.574023 8 C dxy
223 3.033115 8 C py 254 2.409092 9 C s
136 -2.339685 5 C py 196 -2.257549 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188606D+00
MO Center= 6.0D-01, 1.2D+00, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.950123 7 C s 134 -3.172620 5 C s
207 -3.027528 7 C dxy 135 2.859745 5 C px
51 2.780571 2 C s 225 -2.587243 8 C s
151 -2.531256 5 C dyy 164 -2.491701 6 C px
238 -2.095716 8 C dyy 178 -2.046499 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.201027D+00
MO Center= 8.5D-01, 9.2D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.284481 8 C dyy 265 -4.648800 9 C dxy
207 4.020110 7 C dxy 279 4.028454 10 C s
178 3.934543 6 C dxy 294 -3.741514 10 C dxy
136 3.431275 5 C py 206 -3.286094 7 C dxx
130 -3.201867 5 C s 47 -3.082567 2 C s
Vector 221 Occ=0.000000D+00 E= 2.239979D+00
MO Center= 3.0D-01, 7.1D-01, 7.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.689379 3 C s 275 -5.385332 10 C s
134 -5.042647 5 C s 151 4.723418 5 C dyy
177 -4.513844 6 C dxx 149 -4.150487 5 C dxy
130 4.117320 5 C s 296 -3.593958 10 C dyy
196 -3.549127 7 C s 188 3.410461 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295217D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.685435 16 H s 149 4.289003 5 C dxy
91 4.013820 3 C dxy 246 4.021213 9 C s
293 -3.913243 10 C dxx 296 -3.928912 10 C dyy
76 3.581101 3 C s 148 3.558439 5 C dxx
275 -3.536303 10 C s 267 3.418919 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396589D+00
MO Center= 3.2D-01, 3.3D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.322063 10 C dxy 350 -6.328424 16 H s
178 -5.027518 6 C dxy 148 -4.947334 5 C dxx
254 -4.721557 9 C s 296 4.637385 10 C dyy
284 4.498415 10 C px 320 -4.162798 13 H s
225 -4.037304 8 C s 151 3.982941 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423583D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.651305 9 C s 51 -2.166573 2 C s
196 2.130072 7 C s 320 1.836156 13 H s
330 -1.828436 14 H s 235 1.813094 8 C dxx
77 -1.663039 3 C px 148 1.664159 5 C dxx
17 1.644602 1 Cl py 178 1.587103 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455813D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.424969 7 C s 225 -2.294964 8 C s
140 -2.195224 5 C py 47 2.167430 2 C s
284 2.105196 10 C px 255 2.078305 9 C px
178 -1.875536 6 C dxy 283 1.797522 10 C s
51 -1.734639 2 C s 320 -1.717106 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471481D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.670670 15 H s 265 10.042248 9 C dxy
350 -8.547623 16 H s 294 8.209084 10 C dxy
267 -7.933361 9 C dyy 250 6.784678 9 C s
296 6.730190 10 C dyy 330 -6.518564 14 H s
235 6.295402 8 C dxx 246 -6.195171 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517059D+00
MO Center= -2.2D+00, -1.5D+00, -4.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.499278 3 C s 51 5.378486 2 C s
134 3.928208 5 C s 225 -2.957417 8 C s
81 2.458240 3 C px 47 2.199210 2 C s
168 2.078161 6 C px 82 2.060602 3 C py
196 -1.697942 7 C s 139 1.619624 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552523D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.731282 3 C s 284 6.471875 10 C px
283 4.438536 10 C s 225 -4.412671 8 C s
254 -4.392168 9 C s 168 -4.243970 6 C px
279 4.061265 10 C s 255 4.024262 9 C px
196 3.758707 7 C s 47 -3.681096 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564572D+00
MO Center= -2.1D+00, -1.6D+00, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.897997 2 C s 50 -1.721724 2 C pz
151 1.477807 5 C dyy 265 1.396881 9 C dxy
294 1.285427 10 C dxy 16 -1.248743 1 Cl px
105 1.224051 4 O s 78 1.205077 3 C py
17 -1.162895 1 Cl py 93 -1.161650 3 C dyy
Vector 230 Occ=0.000000D+00 E= 2.636135D+00
MO Center= -1.6D+00, -4.9D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.374199 2 C s 149 -3.706551 5 C dxy
250 -3.211732 9 C s 196 -3.161645 7 C s
91 -3.091383 3 C dxy 81 2.996613 3 C px
82 2.960037 3 C py 134 2.491795 5 C s
296 -2.496923 10 C dyy 279 2.380627 10 C s
Vector 231 Occ=0.000000D+00 E= 2.647494D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.715912 3 C s 51 -3.978635 2 C s
284 3.941892 10 C px 105 3.828895 4 O s
254 -3.818100 9 C s 255 3.512365 9 C px
285 -3.099951 10 C py 227 2.663806 8 C py
283 2.662223 10 C s 78 -2.577371 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675251D+00
MO Center= -1.5D+00, -3.6D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.129901 10 C s 196 4.243188 7 C s
149 -3.994901 5 C dxy 91 -3.573418 3 C dxy
51 3.553109 2 C s 138 -3.469617 5 C s
296 -3.358519 10 C dyy 250 -3.296696 9 C s
350 3.289771 16 H s 275 -3.246680 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732337D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604737 4 O s 78 -5.643373 3 C py
107 -4.474165 4 O py 47 -4.394457 2 C s
134 -4.392924 5 C s 51 -3.963049 2 C s
91 3.669222 3 C dxy 109 3.613790 4 O s
77 3.360508 3 C px 72 -3.144133 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801638D+00
MO Center= -1.1D+00, -8.5D-01, 8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.013428 1 Cl s 105 -3.237233 4 O s
225 2.763026 8 C s 51 -2.728852 2 C s
134 2.561271 5 C s 196 -2.046921 7 C s
279 -1.614104 10 C s 78 1.571240 3 C py
22 1.495499 1 Cl s 138 1.441059 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819294D+00
MO Center= 8.9D-01, -6.1D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.136833 2 C s 6 3.114051 1 Cl s
80 2.597046 3 C s 138 2.180267 5 C s
250 2.057552 9 C s 139 1.999582 5 C px
47 -1.922327 2 C s 254 -1.864888 9 C s
196 -1.742905 7 C s 279 -1.637681 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916628D+00
MO Center= -1.9D-01, -3.9D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.991955 3 C s 47 3.057664 2 C s
300 -2.841443 11 H s 196 -2.671009 7 C s
285 -2.546165 10 C py 76 -2.283371 3 C s
256 2.188100 9 C py 284 2.050209 10 C px
51 -1.868392 2 C s 255 1.864466 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964956D+00
MO Center= 2.2D+00, 2.3D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.145767 8 C pz 279 0.970336 10 C s
216 -0.876323 8 C pz 196 -0.855782 7 C s
352 -0.854048 16 H s 302 0.840364 11 H s
76 -0.819578 3 C s 278 -0.764479 10 C pz
135 -0.745805 5 C px 168 0.704915 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972415D+00
MO Center= 1.9D+00, 5.6D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.381117 2 C s 139 2.655422 5 C px
254 -2.501715 9 C s 82 2.081106 3 C py
81 1.728553 3 C px 279 -1.687555 10 C s
283 -1.653457 10 C s 135 1.394612 5 C px
83 -1.358736 3 C pz 227 -1.311706 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986545D+00
MO Center= -2.2D-01, -3.8D-01, 5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.219438 9 C s 51 4.094174 2 C s
310 3.947894 12 H s 80 -3.429974 3 C s
340 3.322777 15 H s 134 2.684046 5 C s
77 -2.542536 3 C px 284 -2.222625 10 C px
48 2.127536 2 C px 135 -2.101657 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011720D+00
MO Center= 1.8D+00, 6.6D-02, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.852337 2 C s 254 -3.741332 9 C s
340 -3.140856 15 H s 330 -2.607958 14 H s
310 2.469230 12 H s 196 2.386044 7 C s
139 2.325369 5 C px 250 -2.030543 9 C s
252 -1.989961 9 C py 167 -1.725567 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034713D+00
MO Center= 6.8D-01, 2.4D-01, 9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.987751 2 C s 310 -2.517465 12 H s
81 1.955538 3 C px 139 1.600466 5 C px
163 1.543227 6 C s 43 1.402268 2 C s
135 -1.398461 5 C px 168 1.368410 6 C px
254 -1.204828 9 C s 83 -1.189367 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060709D+00
MO Center= 1.1D-01, -1.9D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.178902 2 C s 300 -3.881038 11 H s
76 -3.263547 3 C s 78 2.555511 3 C py
163 2.393460 6 C s 135 -2.127666 5 C px
48 1.811547 2 C px 350 1.762716 16 H s
136 -1.479740 5 C py 77 -1.433916 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091939D+00
MO Center= -9.2D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.644054 2 C s 279 2.472399 10 C s
47 -2.294679 2 C s 196 -2.075987 7 C s
134 -1.870923 5 C s 76 1.744729 3 C s
250 -1.742654 9 C s 78 -1.611543 3 C py
310 1.522446 12 H s 254 1.185945 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134566D+00
MO Center= 6.7D-01, 9.7D-01, 1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.835426 13 H s 350 -4.185497 16 H s
163 3.890940 6 C s 281 -3.335370 10 C py
159 -3.228332 6 C s 279 -3.123080 10 C s
196 3.056944 7 C s 250 3.048357 9 C s
165 -2.741554 6 C py 192 -2.521568 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149861D+00
MO Center= 1.4D+00, 5.1D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.604086 5 C s 330 3.618200 14 H s
225 3.376216 8 C s 283 -3.186529 10 C s
51 3.153860 2 C s 76 -3.010180 3 C s
222 -2.998876 8 C px 163 -2.591026 6 C s
47 2.575669 2 C s 221 2.347993 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196140D+00
MO Center= 1.2D+00, 8.5D-03, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.068294 2 C s 167 -3.874718 6 C s
135 3.720383 5 C px 47 3.573724 2 C s
221 3.482201 8 C s 254 -3.440423 9 C s
139 3.402743 5 C px 196 3.203020 7 C s
279 -3.201856 10 C s 168 -3.078778 6 C px
Vector 247 Occ=0.000000D+00 E= 3.228361D+00
MO Center= 4.6D-01, 3.1D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.584519 3 C s 225 2.477858 8 C s
284 -2.426330 10 C px 167 1.878877 6 C s
81 -1.841419 3 C px 283 -1.786560 10 C s
149 1.647820 5 C dxy 227 -1.591505 8 C py
255 -1.525817 9 C px 80 -1.510319 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248073D+00
MO Center= 1.2D+00, 2.4D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.993282 2 C s 47 1.816906 2 C s
300 -1.633206 11 H s 284 -1.470930 10 C px
221 1.447385 8 C s 196 -1.405402 7 C s
168 1.244116 6 C px 80 -1.169160 3 C s
197 1.069908 7 C px 222 -0.997856 8 C px
Vector 249 Occ=0.000000D+00 E= 3.271125D+00
MO Center= 6.8D-01, 6.3D-01, 6.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.513828 6 C s 168 3.193716 6 C px
196 -3.074224 7 C s 254 2.908217 9 C s
105 -2.647656 4 O s 284 -2.595808 10 C px
140 2.327994 5 C py 350 -2.123024 16 H s
296 1.920032 10 C dyy 255 -1.880010 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279891D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.299115 6 C px 196 -2.173909 7 C s
51 1.787536 2 C s 254 1.577076 9 C s
140 1.322310 5 C py 167 1.273764 6 C s
284 -1.181513 10 C px 197 1.157392 7 C px
300 -1.061571 11 H s 255 -1.036685 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303440D+00
MO Center= 4.5D-02, 7.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.380153 4 O s 80 2.710712 3 C s
167 -2.676042 6 C s 254 -2.413125 9 C s
279 2.425145 10 C s 140 -2.304004 5 C py
168 -2.281316 6 C px 221 2.208019 8 C s
109 -2.050050 4 O s 250 -2.006116 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336440D+00
MO Center= -4.4D-01, -1.4D-01, 5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.741743 2 C s 310 2.687778 12 H s
51 2.656351 2 C s 48 2.283641 2 C px
225 2.181351 8 C s 139 2.134166 5 C px
167 -2.005969 6 C s 300 -1.703949 11 H s
254 -1.613142 9 C s 82 1.597638 3 C py
Vector 253 Occ=0.000000D+00 E= 3.340099D+00
MO Center= 2.4D-01, 3.9D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.081376 4 O s 80 5.735122 3 C s
134 -3.262812 5 C s 284 3.006396 10 C px
254 -2.756037 9 C s 250 2.711075 9 C s
225 -2.674973 8 C s 47 -2.531741 2 C s
78 -2.242935 3 C py 255 2.189991 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364760D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.327336 4 O s 51 4.470235 2 C s
134 3.843560 5 C s 279 -3.672837 10 C s
80 3.405379 3 C s 221 -2.973683 8 C s
163 -2.437554 6 C s 252 2.407303 9 C py
250 2.356493 9 C s 281 -2.288937 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383791D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.801354 5 C s 221 -6.566074 8 C s
279 -6.307933 10 C s 250 6.044039 9 C s
225 4.806455 8 C s 163 -4.673123 6 C s
281 -4.155618 10 C py 252 3.633468 9 C py
283 -3.279297 10 C s 135 3.134712 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419384D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.407092 9 C s 105 -3.238354 4 O s
320 2.304702 13 H s 47 2.233547 2 C s
164 2.205544 6 C px 78 2.140755 3 C py
280 -2.009201 10 C px 279 -1.892643 10 C s
300 -1.891326 11 H s 169 -1.759376 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437602D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.561741 5 C s 300 -3.156829 11 H s
47 -2.951649 2 C s 43 2.490487 2 C s
225 2.228200 8 C s 51 -2.066026 2 C s
62 -1.916892 2 C dxy 105 -1.897047 4 O s
281 -1.721894 10 C py 283 -1.721436 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462749D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.149148 9 C s 76 -2.323325 3 C s
80 -1.831845 3 C s 134 1.831550 5 C s
283 -1.540532 10 C s 285 1.444554 10 C py
139 -1.367634 5 C px 256 -1.290740 9 C py
246 -1.279379 9 C s 284 -1.223885 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467597D+00
MO Center= 1.8D+00, 1.5D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.481312 9 C s 196 2.178084 7 C s
139 -1.893984 5 C px 80 -1.832684 3 C s
135 -1.776172 5 C px 246 -1.741410 9 C s
138 -1.707264 5 C s 136 1.526493 5 C py
330 -1.398477 14 H s 76 -1.382030 3 C s
Vector 260 Occ=0.000000D+00 E= 3.483991D+00
MO Center= 1.1D+00, 2.0D-01, -3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.914891 5 C px 255 1.837925 9 C px
167 -1.618854 6 C s 139 1.563660 5 C px
226 -1.528581 8 C px 196 -1.466405 7 C s
264 1.370688 9 C dxx 80 1.356292 3 C s
281 -1.354084 10 C py 227 1.303320 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489907D+00
MO Center= 1.1D+00, 4.6D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.689937 8 C s 51 2.359426 2 C s
134 -2.358880 5 C s 105 -1.743440 4 O s
225 -1.643115 8 C s 340 -1.484522 15 H s
47 1.355345 2 C s 78 1.221936 3 C py
279 1.162519 10 C s 22 -1.058338 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499605D+00
MO Center= -6.7D-01, -5.0D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.085987 5 C s 250 3.391003 9 C s
51 -3.335318 2 C s 76 2.550898 3 C s
105 -2.480458 4 O s 135 2.430764 5 C px
225 2.428144 8 C s 163 -2.393625 6 C s
279 -2.251390 10 C s 281 -2.147330 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510048D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.128785 9 C s 51 2.292523 2 C s
47 2.133619 2 C s 76 -2.002891 3 C s
251 -1.644694 9 C px 330 -1.558161 14 H s
80 -1.539884 3 C s 164 1.449892 6 C px
246 -1.448829 9 C s 222 1.372757 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541645D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.204009 9 C s 163 -2.443913 6 C s
76 2.431695 3 C s 80 -2.385980 3 C s
225 2.094729 8 C s 284 -1.971853 10 C px
105 -1.913740 4 O s 279 -1.810930 10 C s
280 -1.550807 10 C px 136 1.272114 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558735D+00
MO Center= 1.2D+00, 4.2D-01, -8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.633357 6 C s 250 -3.918011 9 C s
279 3.502528 10 C s 138 -2.856457 5 C s
281 2.530222 10 C py 225 -2.399060 8 C s
135 -2.228593 5 C px 192 -2.054042 7 C s
196 1.951399 7 C s 254 1.858405 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561372D+00
MO Center= 6.0D-01, 2.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.294865 5 C s 279 -2.180776 10 C s
80 2.149616 3 C s 78 2.137548 3 C py
76 -2.103072 3 C s 281 -1.980043 10 C py
136 -1.855822 5 C py 254 -1.598435 9 C s
285 -1.532963 10 C py 47 1.442228 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586895D+00
MO Center= 1.2D-01, 3.4D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.024882 5 C s 51 2.588193 2 C s
78 2.120804 3 C py 136 -1.728161 5 C py
275 -1.695467 10 C s 192 -1.581060 7 C s
76 -1.336575 3 C s 350 1.339173 16 H s
296 -1.324242 10 C dyy 62 1.282581 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599179D+00
MO Center= 1.0D+00, 1.2D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.874802 8 C s 134 3.702430 5 C s
221 -3.557445 8 C s 279 3.563645 10 C s
192 -2.672488 7 C s 256 2.662948 9 C py
252 2.279327 9 C py 149 -2.094129 5 C dxy
285 -2.024205 10 C py 164 1.910780 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619982D+00
MO Center= 9.0D-01, 2.2D-01, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.466735 10 C s 134 -5.773368 5 C s
250 -4.941631 9 C s 275 -3.281391 10 C s
281 3.236472 10 C py 221 3.003503 8 C s
136 2.629835 5 C py 252 -2.475772 9 C py
340 -2.266588 15 H s 246 2.143229 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647640D+00
MO Center= 1.2D+00, 4.6D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.092268 3 C s 221 6.015264 8 C s
192 -4.858478 7 C s 168 -4.072246 6 C px
254 -3.994374 9 C s 340 -3.533494 15 H s
135 3.457692 5 C px 252 -3.414564 9 C py
136 3.383843 5 C py 139 3.092550 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659258D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.521062 2 C s 250 -1.415802 9 C s
79 -1.332427 3 C pz 94 1.303206 3 C dyz
167 -1.306425 6 C s 49 1.237147 2 C py
310 -1.189598 12 H s 284 1.158503 10 C px
81 1.149329 3 C px 64 1.136614 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663946D+00
MO Center= 4.5D-01, 3.0D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.510667 10 C s 134 -4.149987 5 C s
250 -3.824196 9 C s 105 3.372478 4 O s
221 3.382469 8 C s 136 3.001793 5 C py
192 -2.877283 7 C s 254 -2.876170 9 C s
78 -2.579989 3 C py 139 2.378829 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671385D+00
MO Center= -2.8D-01, -2.6D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.735282 9 C s 47 -5.879499 2 C s
279 -5.346952 10 C s 221 -4.238015 8 C s
51 4.175385 2 C s 192 4.130463 7 C s
80 -3.587733 3 C s 134 3.576265 5 C s
254 3.065199 9 C s 196 -2.888973 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678146D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.409284 9 C s 134 -5.300150 5 C s
80 5.031798 3 C s 139 4.185572 5 C px
138 3.324751 5 C s 225 3.230276 8 C s
163 2.782982 6 C s 192 -2.606161 7 C s
283 -2.576200 10 C s 265 2.083901 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.694852D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.199163 3 C s 250 5.135691 9 C s
279 -4.187739 10 C s 135 4.073597 5 C px
221 -3.405356 8 C s 163 -3.002426 6 C s
51 -2.750883 2 C s 280 -2.753501 10 C px
251 -2.095208 9 C px 77 1.810771 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731124D+00
MO Center= 1.5D+00, 7.3D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.116208 10 C s 47 -3.681801 2 C s
80 -2.996619 3 C s 136 2.973852 5 C py
78 -2.569414 3 C py 134 -2.436833 5 C s
138 -2.444866 5 C s 192 -2.310795 7 C s
135 -1.827595 5 C px 281 1.818964 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735048D+00
MO Center= 1.0D+00, 5.5D-02, 8.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.462529 10 C s 136 5.064902 5 C py
134 -3.681943 5 C s 78 -3.324095 3 C py
105 2.880005 4 O s 47 -2.611896 2 C s
149 -2.318971 5 C dxy 163 -2.292715 6 C s
294 -1.697821 10 C dxy 91 -1.606561 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750910D+00
MO Center= 1.1D+00, 2.1D-01, -2.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -1.652931 9 C s 136 -1.543237 5 C py
80 1.513332 3 C s 279 -1.510127 10 C s
134 -1.495022 5 C s 310 1.473567 12 H s
139 1.386530 5 C px 44 1.196131 2 C px
300 -1.086236 11 H s 340 -1.035160 15 H s
Vector 279 Occ=0.000000D+00 E= 3.769708D+00
MO Center= 4.1D-01, 1.3D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.074047 10 C s 250 -4.626588 9 C s
51 4.147812 2 C s 192 -4.167079 7 C s
136 3.469406 5 C py 138 -3.459221 5 C s
135 -3.168031 5 C px 196 3.007986 7 C s
80 -2.838129 3 C s 281 2.749607 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774074D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.985926 6 C s 192 -3.194706 7 C s
136 -2.243538 5 C py 221 1.946600 8 C s
134 -1.690947 5 C s 94 -1.309013 3 C dyz
250 -1.282244 9 C s 76 1.236321 3 C s
51 1.202592 2 C s 279 -1.130404 10 C s
Vector 281 Occ=0.000000D+00 E= 3.806261D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.533586 7 C s 254 -3.657648 9 C s
196 3.019624 7 C s 221 -2.446675 8 C s
77 -2.350044 3 C px 163 -2.238250 6 C s
267 2.081863 9 C dyy 340 -2.086244 15 H s
227 -1.940622 8 C py 135 -1.912326 5 C px
Vector 282 Occ=0.000000D+00 E= 3.818450D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.314189 7 C s 221 -4.110503 8 C s
279 -3.414545 10 C s 227 -2.924856 8 C py
250 2.929095 9 C s 136 -2.545743 5 C py
255 -2.533425 9 C px 196 2.453580 7 C s
76 -2.411689 3 C s 222 2.339150 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825839D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.441897 6 C s 192 -7.223925 7 C s
250 -5.835703 9 C s 134 -5.643992 5 C s
221 4.803527 8 C s 136 -4.178090 5 C py
279 3.586065 10 C s 165 -3.398845 6 C py
135 -3.375475 5 C px 254 2.759317 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848240D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.926860 5 C s 192 6.658665 7 C s
221 -5.413869 8 C s 163 -5.128168 6 C s
227 3.685583 8 C py 279 -3.620740 10 C s
194 -3.074363 7 C py 223 -2.995782 8 C py
281 -2.995266 10 C py 168 -2.693213 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868900D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.282900 7 C s 163 -9.366440 6 C s
279 -9.355595 10 C s 221 -8.418448 8 C s
134 8.033778 5 C s 250 7.193503 9 C s
135 6.066630 5 C px 281 -4.327478 10 C py
194 -3.615605 7 C py 222 3.284134 8 C px
Vector 286 Occ=0.000000D+00 E= 3.875209D+00
MO Center= 2.8D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.615015 7 C s 279 -8.271354 10 C s
51 7.327659 2 C s 250 6.720072 9 C s
225 -5.545757 8 C s 221 -5.429222 8 C s
163 -5.069810 6 C s 134 4.357178 5 C s
135 3.949987 5 C px 164 -3.368699 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915777D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.475143 3 C s 221 -4.485359 8 C s
135 4.160231 5 C px 254 -3.913618 9 C s
192 3.726050 7 C s 250 3.507228 9 C s
163 -3.072366 6 C s 279 -2.969596 10 C s
275 2.929144 10 C s 77 2.849173 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928293D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.609449 8 C s 163 -3.462215 6 C s
135 3.407076 5 C px 196 3.006792 7 C s
51 2.969069 2 C s 192 2.950925 7 C s
254 -2.805726 9 C s 76 2.734788 3 C s
279 -2.732271 10 C s 250 2.578906 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950908D+00
MO Center= 9.7D-01, 5.4D-01, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.127555 7 C s 163 -4.072438 6 C s
192 3.020511 7 C s 254 -3.026876 9 C s
76 2.699263 3 C s 47 -2.401720 2 C s
225 -2.160609 8 C s 236 -2.125947 8 C dxy
340 2.037747 15 H s 105 2.005520 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000799D+00
MO Center= 6.5D-01, 3.5D-01, 5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.628083 10 C dyy 350 -4.168611 16 H s
135 -3.762935 5 C px 149 3.201643 5 C dxy
225 -3.132988 8 C s 51 -3.031680 2 C s
340 2.811710 15 H s 265 2.685611 9 C dxy
91 2.667603 3 C dxy 267 -2.454952 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019658D+00
MO Center= 9.5D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.979728 8 C s 196 3.980262 7 C s
265 3.997038 9 C dxy 168 -3.952588 6 C px
279 -3.751267 10 C s 294 3.719491 10 C dxy
135 3.551770 5 C px 350 -3.547436 16 H s
340 3.305969 15 H s 134 2.913348 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056258D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.405999 3 C px 105 2.251642 4 O s
254 -2.219440 9 C s 167 -2.030572 6 C s
80 1.999660 3 C s 139 1.980415 5 C px
135 1.957968 5 C px 255 1.576962 9 C px
284 1.577858 10 C px 81 1.457831 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102699D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.818371 3 C s 192 2.963290 7 C s
294 -2.801921 10 C dxy 265 -2.170996 9 C dxy
51 -1.861725 2 C s 138 1.816041 5 C s
284 1.820053 10 C px 151 -1.798061 5 C dyy
163 -1.784988 6 C s 254 -1.784280 9 C s
Vector 294 Occ=0.000000D+00 E= 4.117034D+00
MO Center= 1.1D+00, 2.2D-02, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.314084 9 C dxy 196 3.146688 7 C s
168 -2.551796 6 C px 254 -2.492150 9 C s
294 2.502753 10 C dxy 167 -2.293630 6 C s
284 2.154835 10 C px 178 -2.055433 6 C dxy
340 1.876349 15 H s 140 -1.847685 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124825D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.451934 8 C py 168 -3.916555 6 C px
283 3.928454 10 C s 136 3.673312 5 C py
294 -3.542577 10 C dxy 149 3.330143 5 C dxy
197 -3.292025 7 C px 255 3.282975 9 C px
284 3.066457 10 C px 51 -3.039503 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149891D+00
MO Center= 6.6D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.446428 9 C s 80 3.358501 3 C s
134 -2.986815 5 C s 76 2.825579 3 C s
51 -2.680952 2 C s 138 1.608709 5 C s
77 1.576634 3 C px 265 1.473267 9 C dxy
140 -1.434966 5 C py 284 1.369942 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158840D+00
MO Center= 2.0D+00, -4.2D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.785975 3 C s 76 1.723130 3 C s
254 -1.528412 9 C s 250 1.258794 9 C s
192 1.237500 7 C s 134 -1.193193 5 C s
51 -1.170912 2 C s 284 1.051830 10 C px
225 -1.011959 8 C s 163 -0.792235 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170946D+00
MO Center= 1.0D+00, 1.8D+00, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.893481 3 C s 254 -1.828234 9 C s
192 1.334486 7 C s 76 1.318443 3 C s
168 -1.321446 6 C px 221 -1.305513 8 C s
51 -1.270898 2 C s 139 1.254333 5 C px
135 1.072034 5 C px 225 1.071409 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190298D+00
MO Center= -5.2D-01, -9.9D-02, 7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.683359 5 C s 279 -5.778100 10 C s
51 4.559795 2 C s 76 -3.864265 3 C s
163 -2.623261 6 C s 281 -2.328439 10 C py
275 2.265599 10 C s 192 2.181942 7 C s
130 -2.057581 5 C s 221 -1.765826 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222426D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.427135 5 C s 279 -3.376786 10 C s
76 -2.610504 3 C s 192 2.353739 7 C s
275 1.893975 10 C s 130 -1.765100 5 C s
221 -1.719758 8 C s 91 1.601680 3 C dxy
250 1.584230 9 C s 136 -1.441044 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235111D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.880568 2 C s 196 -3.739704 7 C s
221 -3.727088 8 C s 330 -3.624358 14 H s
235 3.515605 8 C dxx 217 3.163193 8 C s
149 -2.494549 5 C dxy 279 2.489969 10 C s
225 2.182811 8 C s 267 -2.048233 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.246011D+00
MO Center= 6.6D-01, -9.7D-02, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.120525 8 C s 192 4.812673 7 C s
250 4.305117 9 C s 225 3.729927 8 C s
340 3.599831 15 H s 246 -3.469159 9 C s
267 -3.126660 9 C dyy 51 -3.008565 2 C s
279 -2.819928 10 C s 217 2.499250 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249004D+00
MO Center= 1.1D+00, 4.9D-01, -3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.523742 6 C s 149 3.248054 5 C dxy
254 -2.915418 9 C s 265 -2.606758 9 C dxy
178 2.583128 6 C dxy 80 2.505423 3 C s
320 2.497015 13 H s 134 -2.441614 5 C s
136 -2.453483 5 C py 250 -2.192872 9 C s
Vector 304 Occ=0.000000D+00 E= 4.272873D+00
MO Center= 7.0D-01, 8.0D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.453596 13 H s 163 3.082157 6 C s
180 -2.723923 6 C dyy 159 -2.655306 6 C s
148 2.542497 5 C dxx 51 2.469237 2 C s
76 -2.481225 3 C s 178 2.433725 6 C dxy
47 2.406899 2 C s 265 2.204361 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291052D+00
MO Center= 9.0D-01, 1.7D-01, 5.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.491829 10 C s 134 8.002319 5 C s
250 6.063102 9 C s 163 -3.657885 6 C s
51 -3.604823 2 C s 130 -3.346515 5 C s
139 -2.950520 5 C px 296 2.805555 10 C dyy
148 -2.752361 5 C dxx 221 -2.613161 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332263D+00
MO Center= -9.6D-02, -5.2D-01, 6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.345002 10 C s 250 -3.925495 9 C s
47 2.705718 2 C s 221 2.608778 8 C s
51 2.554385 2 C s 254 2.461241 9 C s
275 -2.170363 10 C s 296 -2.126023 10 C dyy
192 -2.077708 7 C s 225 -2.079860 8 C s
Vector 307 Occ=0.000000D+00 E= 4.350338D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.051693 9 C s 279 -5.900892 10 C s
192 3.579082 7 C s 196 -3.392975 7 C s
148 3.219365 5 C dxx 221 -2.875360 8 C s
164 -2.804450 6 C px 320 2.544586 13 H s
168 2.510348 6 C px 251 -2.491996 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368017D+00
MO Center= 9.8D-01, 1.9D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.497500 8 C s 250 6.034449 9 C s
279 -5.061023 10 C s 196 -4.860578 7 C s
350 -4.680743 16 H s 192 4.650087 7 C s
275 4.194249 10 C s 296 3.851237 10 C dyy
159 3.688330 6 C s 246 -3.690846 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423169D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.454729 8 C s 250 -4.797222 9 C s
223 -4.520726 8 C py 252 -4.216648 9 C py
283 3.053219 10 C s 225 -2.967849 8 C s
227 2.980612 8 C py 265 2.972938 9 C dxy
281 2.939097 10 C py 255 2.879915 9 C px
Vector 310 Occ=0.000000D+00 E= 4.486905D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.695439 9 C s 196 3.596395 7 C s
246 -3.366773 9 C s 238 2.824928 8 C dyy
275 2.828637 10 C s 264 -2.704709 9 C dxx
134 -2.644721 5 C s 254 -2.606516 9 C s
280 -2.519028 10 C px 217 2.315155 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520299D+00
MO Center= 1.4D+00, 5.1D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.162535 5 C py 280 -6.032009 10 C px
223 -4.987531 8 C py 227 4.959537 8 C py
163 -4.629567 6 C s 164 4.368626 6 C px
251 -4.325259 9 C px 168 -4.292685 6 C px
165 4.230604 6 C py 197 -3.855295 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547677D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.486424 10 C dxy 350 -6.483487 16 H s
265 5.940642 9 C dxy 340 5.794321 15 H s
196 -5.009711 7 C s 279 4.904890 10 C s
254 4.507112 9 C s 296 4.421811 10 C dyy
192 4.275663 7 C s 250 -3.622634 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627796D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.095719 5 C s 151 -5.568727 5 C dyy
340 5.215025 15 H s 246 -4.508742 9 C s
163 -4.268411 6 C s 267 -4.178856 9 C dyy
130 -4.138836 5 C s 275 4.060112 10 C s
178 3.982413 6 C dxy 293 3.905748 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709179D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.700040 1 Cl s 51 -6.475308 2 C s
5 6.142570 1 Cl s 32 -4.393531 1 Cl dxx
35 -4.356120 1 Cl dyy 37 -4.342117 1 Cl dzz
4 -3.590275 1 Cl s 26 -3.051166 1 Cl dxx
29 -3.058038 1 Cl dyy 31 -3.055469 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716826D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.530188 3 C s 51 4.832597 2 C s
80 -4.642963 3 C s 178 3.981408 6 C dxy
320 3.900543 13 H s 330 -3.896346 14 H s
254 3.788450 9 C s 163 -3.768690 6 C s
148 3.742278 5 C dxx 225 -3.416417 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841899D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.355656 5 C px 250 3.195004 9 C s
80 2.897239 3 C s 320 2.719052 13 H s
138 2.688860 5 C s 178 2.610697 6 C dxy
163 -2.262654 6 C s 254 -2.240470 9 C s
196 -1.905516 7 C s 225 1.799762 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864936D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.931788 2 C s 279 2.866069 10 C s
294 2.471820 10 C dxy 350 -2.368758 16 H s
167 -2.316316 6 C s 192 -2.179609 7 C s
330 2.141163 14 H s 163 1.996951 6 C s
22 -1.925034 1 Cl s 81 1.779804 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989812D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.713198 2 C s 134 -3.182928 5 C s
139 2.597005 5 C px 178 -2.599729 6 C dxy
151 2.441326 5 C dyy 254 -2.164632 9 C s
167 -2.062197 6 C s 225 2.051345 8 C s
279 1.968186 10 C s 221 1.855241 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111658D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.928349 5 C s 80 3.822074 3 C s
139 3.602231 5 C px 225 3.383066 8 C s
196 -3.280632 7 C s 254 -2.411411 9 C s
51 -2.125113 2 C s 131 -1.909123 5 C px
285 -1.584438 10 C py 169 1.432377 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210579D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.329860 3 C pz 139 1.327937 5 C px
51 1.234421 2 C s 91 1.178520 3 C dxy
80 1.159174 3 C s 53 1.095292 2 C py
81 1.060495 3 C px 104 1.041001 4 O pz
57 0.928446 2 C dxz 255 0.921857 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227093D+00
MO Center= 7.0D-01, 1.5D+00, -8.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.653897 8 C s 168 2.523837 6 C px
254 2.253719 9 C s 140 1.899470 5 C py
226 1.802587 8 C px 167 1.731370 6 C s
189 -1.365273 7 C px 80 -1.326895 3 C s
322 1.294641 13 H s 196 -1.194545 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242994D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.897818 5 C dxy 267 1.801699 9 C dyy
350 1.579398 16 H s 161 1.457552 6 C py
217 -1.432235 8 C s 132 1.410030 5 C py
218 1.365556 8 C px 246 1.353832 9 C s
277 1.356230 10 C py 294 -1.321472 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263175D+00
MO Center= -7.1D-01, 7.3D-01, 5.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.045677 2 C s 225 1.795774 8 C s
283 -1.577918 10 C s 149 -1.327702 5 C dxy
80 -1.313231 3 C s 280 1.293830 10 C px
250 -1.239596 9 C s 91 -1.211196 3 C dxy
136 -1.178894 5 C py 52 1.116428 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321705D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.270733 9 C dxy 294 3.232099 10 C dxy
296 2.836304 10 C dyy 340 2.657590 15 H s
350 -2.654988 16 H s 267 -2.527827 9 C dyy
246 -2.401989 9 C s 275 2.351406 10 C s
76 -2.090817 3 C s 196 -2.043331 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375590D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.808543 5 C dxy 276 -2.424116 10 C px
227 2.370854 8 C py 51 -2.314828 2 C s
219 -2.183693 8 C py 247 -2.183547 9 C px
132 2.116286 5 C py 283 2.082399 10 C s
236 1.966559 8 C dxy 255 1.840230 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552352D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.634169 5 C dxy 47 -3.226506 2 C s
135 -3.072952 5 C px 77 -2.936996 3 C px
167 -2.531835 6 C s 51 2.151959 2 C s
196 2.080272 7 C s 138 -2.015425 5 C s
296 1.963797 10 C dyy 91 1.905700 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381119D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.533071 3 C dxy 73 2.077357 3 C px
74 -1.967979 3 C py 103 -1.874833 4 O py
151 1.874402 5 C dyy 163 1.813948 6 C s
294 1.697001 10 C dxy 72 -1.519215 3 C s
93 -1.495833 3 C dyy 102 1.469241 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958564D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.532507 2 C s 196 1.394098 7 C s
225 -1.312649 8 C s 284 1.293660 10 C px
115 1.269328 4 O dxz 167 -1.073412 6 C s
117 0.862993 4 O dyz 138 -0.820760 5 C s
283 0.784355 10 C s 255 0.738164 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023290D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.797276 2 C s 91 -1.299672 3 C dxy
139 1.284627 5 C px 196 -1.224868 7 C s
138 1.129524 5 C s 47 -1.087376 2 C s
80 1.038786 3 C s 254 -1.026214 9 C s
283 -1.027340 10 C s 169 0.983456 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194148D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.415164 4 O dyz 115 -1.164809 4 O dxz
123 -1.045471 4 O dyz 134 -0.868045 5 C s
121 0.856551 4 O dxz 136 0.818425 5 C py
94 -0.659953 3 C dyz 279 0.587922 10 C s
92 0.551795 3 C dxz 135 0.552248 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409066D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.587197 5 C dxy 80 1.365561 3 C s
91 1.321644 3 C dxy 279 -1.265313 10 C s
93 1.237967 3 C dyy 138 1.217973 5 C s
105 -1.155729 4 O s 47 1.129672 2 C s
106 -1.120961 4 O px 78 1.095770 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463917D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.312154 4 O s 134 -3.047272 5 C s
47 -2.900228 2 C s 78 -2.869445 3 C py
279 2.832472 10 C s 90 -2.508909 3 C dxx
51 -2.446092 2 C s 107 -2.411096 4 O py
93 -2.156362 3 C dyy 76 1.905234 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747623D+00
MO Center= 1.8D+00, 3.2D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566845 9 C s 275 3.250598 10 C s
217 3.000086 8 C s 130 2.771435 5 C s
159 2.505341 6 C s 188 2.461888 7 C s
279 2.344867 10 C s 250 2.283180 9 C s
80 -2.219847 3 C s 134 2.207417 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869923D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.454888 7 C s 275 -3.547616 10 C s
159 3.242626 6 C s 163 2.943780 6 C s
250 -2.712263 9 C s 246 -2.461256 9 C s
192 2.232964 7 C s 279 -1.960176 10 C s
200 -1.802518 7 C dxx 205 -1.807084 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873478D+00
MO Center= 7.8D-01, 3.6D-01, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.149995 5 C s 47 3.927216 2 C s
134 -3.229036 5 C s 217 2.997921 8 C s
221 2.740469 8 C s 76 -2.691256 3 C s
43 2.326836 2 C s 246 2.265568 9 C s
159 -2.070675 6 C s 72 -2.032276 3 C s
Vector 336 Occ=0.000000D+00 E= 8.900989D+00
MO Center= -9.9D-01, -5.1D-01, 8.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.516988 2 C s 43 5.254892 2 C s
55 -2.914815 2 C dxx 58 -2.899011 2 C dyy
60 -2.909578 2 C dzz 61 -2.721310 2 C dxx
66 -2.730844 2 C dzz 64 -2.684538 2 C dyy
254 2.018021 9 C s 196 -1.871351 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986622D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.922454 3 C s 72 5.493094 3 C s
87 -2.802135 3 C dyy 89 -2.781482 3 C dzz
84 -2.763774 3 C dxx 93 -2.606484 3 C dyy
90 -2.367320 3 C dxx 95 -2.351135 3 C dzz
51 -2.199516 2 C s 275 -1.828855 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098715D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.849138 7 C s 279 -6.522440 10 C s
192 -4.520360 7 C s 225 -4.380226 8 C s
134 4.150068 5 C s 188 -3.353595 7 C s
76 -3.267031 3 C s 250 3.273281 9 C s
254 -3.036197 9 C s 275 -2.992732 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117123D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.861776 8 C s 250 5.447997 9 C s
221 -5.097306 8 C s 163 4.886497 6 C s
254 -4.786429 9 C s 134 -4.473648 5 C s
283 -3.652574 10 C s 167 -3.328317 6 C s
139 3.027361 5 C px 159 2.931465 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221513D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.018262 7 C s 163 6.511918 6 C s
221 6.067484 8 C s 134 -5.774073 5 C s
250 -5.682251 9 C s 279 5.455221 10 C s
196 3.720688 7 C s 225 -3.695038 8 C s
188 -2.904163 7 C s 51 2.587738 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446247D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.455804 1 Cl s 5 4.841051 1 Cl s
3 -3.142782 1 Cl s 26 -2.642336 1 Cl dxx
29 -2.642626 1 Cl dyy 31 -2.641743 1 Cl dzz
51 -2.572357 2 C s 32 -2.125962 1 Cl dxx
35 -2.123320 1 Cl dyy 37 -2.124312 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793808D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.581487 4 O s 105 7.311771 4 O s
113 -3.320401 4 O dxx 116 -3.321446 4 O dyy
118 -3.316842 4 O dzz 124 -2.829688 4 O dzz
119 -2.790607 4 O dxx 122 -2.771576 4 O dyy
80 2.668331 3 C s 51 2.245282 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609816D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.690693 1 Cl py 8 2.668617 1 Cl py
12 -2.023716 1 Cl pz 9 -2.007250 1 Cl pz
14 -1.915951 1 Cl py 196 1.601892 7 C s
284 1.456512 10 C px 15 1.443142 1 Cl pz
80 1.446912 3 C s 254 -1.266646 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620933D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.818369 1 Cl px 7 2.797950 1 Cl px
13 -2.022199 1 Cl px 12 -1.919520 1 Cl pz
9 -1.905944 1 Cl pz 15 1.381554 1 Cl pz
284 -1.229815 10 C px 255 -1.153626 9 C px
283 -1.147904 10 C s 196 -1.133150 7 C s
Vector 345 Occ=0.000000D+00 E= 2.727959D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.995885 2 C s 8 -2.150236 1 Cl py
11 -2.144482 1 Cl py 9 -2.117880 1 Cl pz
12 -2.111934 1 Cl pz 7 -1.915182 1 Cl px
10 -1.910401 1 Cl px 14 1.677650 1 Cl py
15 1.655754 1 Cl pz 13 1.489657 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458725D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.391826 7 C s 254 3.129041 9 C s
279 3.028164 10 C s 196 -2.905792 7 C s
47 2.865142 2 C s 192 2.874817 7 C s
80 -2.850889 3 C s 246 2.799083 9 C s
184 -2.311519 7 C s 225 2.280270 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526165D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.865199 2 C s 43 4.689811 2 C s
39 -4.188883 2 C s 61 -3.018404 2 C dxx
64 -2.995696 2 C dyy 66 -2.988277 2 C dzz
225 2.780122 8 C s 196 -2.647963 7 C s
60 -2.581124 2 C dzz 55 -2.559222 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569534D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.060706 3 C s 221 -5.064620 8 C s
225 3.863116 8 C s 217 -3.395706 8 C s
163 3.315740 6 C s 47 -2.781547 2 C s
159 2.591924 6 C s 213 2.590246 8 C s
192 2.557183 7 C s 188 2.294236 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584166D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.457160 9 C s 196 6.175748 7 C s
254 -4.749237 9 C s 192 -4.693333 7 C s
188 -3.964959 7 C s 140 -3.686402 5 C py
168 -3.281271 6 C px 279 -3.235985 10 C s
76 2.793098 3 C s 184 2.772394 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593233D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.596169 7 C s 225 -6.071871 8 C s
279 -5.886672 10 C s 221 4.292093 8 C s
76 -4.126752 3 C s 163 3.570660 6 C s
275 -3.468772 10 C s 138 -3.430939 5 C s
159 3.223662 6 C s 134 3.061998 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613537D+01
MO Center= 6.7D-01, 7.2D-01, -1.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.096652 8 C s 221 -4.933708 8 C s
163 4.436376 6 C s 76 -4.307785 3 C s
250 4.164628 9 C s 254 -3.955958 9 C s
283 -3.922256 10 C s 72 -3.659882 3 C s
134 -3.411150 5 C s 80 3.197705 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625252D+01
MO Center= 6.6D-01, 2.3D-01, -8.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.643418 5 C s 225 -4.368133 8 C s
76 -4.229361 3 C s 130 4.011099 5 C s
275 3.513700 10 C s 126 -3.147344 5 C s
151 -2.787252 5 C dyy 250 -2.248577 9 C s
271 -2.158694 10 C s 93 2.008411 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651875D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.245777 6 C s 134 -5.529726 5 C s
192 -5.551100 7 C s 279 5.180492 10 C s
221 5.111319 8 C s 250 -5.056010 9 C s
76 4.064430 3 C s 196 3.467364 7 C s
225 -3.357117 8 C s 275 3.163758 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750475D+01
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.390515 4 O s 101 5.180700 4 O s
97 -4.358860 4 O s 80 3.044240 3 C s
96 2.717163 4 O s 124 -2.584571 4 O dzz
119 -2.562453 4 O dxx 122 -2.553118 4 O dyy
51 2.501897 2 C s 113 -2.369035 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979142 1 Cl s 3 -1.766744 1 Cl s
1 -1.555303 1 Cl s 6 1.226553 1 Cl s
5 1.081649 1 Cl s 4 0.775793 1 Cl s
26 -0.624837 1 Cl dxx 29 -0.624875 1 Cl dyy
31 -0.624672 1 Cl dzz 51 -0.600840 2 C s
center of mass
--------------
x = -0.11055790 y = 0.00267433 z = -0.02899591
moments of inertia (a.u.)
------------------
1112.066377378576 -699.735358717887 319.736152230008
-699.735358717887 2331.694294100351 4.477247894871
319.736152230008 4.477247894871 3169.651514779859
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832933 -0.167416 -0.167416 -1.498101
1 0 1 0 -2.859451 -1.581172 -1.581172 0.302894
1 0 0 1 0.989237 0.699780 0.699780 -0.410323
2 2 0 0 -77.017850 -612.049926 -612.049926 1147.082002
2 1 1 0 -12.644867 -178.021166 -178.021166 343.397466
2 1 0 1 1.999043 91.619489 91.619489 -181.239934
2 0 2 0 -69.948453 -288.699587 -288.699587 507.450720
2 0 1 1 1.667446 4.053421 4.053421 -6.439395
2 0 0 2 -52.516496 -66.833220 -66.833220 81.149944
Line search:
step= 1.00 grad=-1.1D-07 hess= 1.6D-10 energy= -844.005653 mode=accept
new step= 1.00 predicted energy= -844.005653
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.38929142 -1.80196179 -0.18347140
2 C 6.0000 -1.58281847 -0.73297317 1.07207199
3 C 6.0000 -0.99168072 0.53813121 0.43875466
4 O 8.0000 -1.73472355 1.51200974 0.37760429
5 C 6.0000 0.41815195 0.53764541 0.04584064
6 C 6.0000 1.11098373 1.76744285 -0.07999388
7 C 6.0000 2.45198094 1.89089172 -0.48070412
8 C 6.0000 3.08294441 0.65056869 -0.69752950
9 C 6.0000 2.47435252 -0.59633888 -0.47988567
10 C 6.0000 1.13654898 -0.66202389 -0.12963341
11 H 1.0000 -0.84970576 -1.36067600 1.56355066
12 H 1.0000 -2.37542821 -0.44347669 1.75237662
13 H 1.0000 0.54010819 2.65187734 0.19008434
14 H 1.0000 4.10481302 0.63076115 -1.08020351
15 H 1.0000 3.03227796 -1.51716415 -0.63280111
16 H 1.0000 0.64813656 -1.62382823 -0.04548528
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7754982726
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4981007146 0.3028940120 -0.4103228072
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12927E-06
Largest S eigenvalue : 4.72646E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.73D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 5233.6
Time prior to 1st pass: 5233.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056530463 -1.37D+03 2.88D-06 5.51D-08 5259.1
d= 0,ls=0.0,diis 2 -844.0056530292 1.71D-08 1.39D-06 2.28D-07 5285.1
Total DFT energy = -844.005653029189
One electron energy = -2220.169209906307
Coulomb energy = 928.062739620646
Exchange-Corr. energy = -82.674681016160
Nuclear repulsion energy = 530.775498272631
Numeric. integr. density = 79.999962712361
Total iterative time = 51.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898639D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041011 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013670D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452959 3 C s
76 0.065746 3 C s 72 0.031320 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012571D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453218 2 C s
47 0.072433 2 C s 43 0.027440 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003771D+01
MO Center= 6.6D-01, 1.4D-01, -1.3D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.461395 5 C s 126 0.369485 5 C s
270 0.326114 10 C s 271 0.261227 10 C s
134 0.044228 5 C s 130 0.029418 5 C s
Vector 6 Occ=2.000000D+00 E=-1.003716D+01
MO Center= 9.0D-01, -2.6D-01, -7.2D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.461027 10 C s 271 0.369318 10 C s
125 -0.326398 5 C s 126 -0.261430 5 C s
279 0.041992 10 C s 196 -0.039176 7 C s
134 -0.033469 5 C s 225 0.032384 8 C s
275 0.029399 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002979D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564566 9 C s 242 0.452391 9 C s
250 0.059344 9 C s 225 0.036141 8 C s
246 0.033882 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001710D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452825 8 C s
221 0.066018 8 C s 225 -0.056092 8 C s
217 0.031739 8 C s 196 0.025453 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001362D+01
MO Center= 1.1D+00, 1.8D+00, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452840 6 C s
163 0.056739 6 C s 159 0.034502 6 C s
167 -0.027214 6 C s 254 -0.026013 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963269D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059123 7 C s 192 0.045237 7 C s
188 0.037665 7 C s 254 0.033512 9 C s
225 0.028190 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355065D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500765 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119405D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.830841 1 Cl pz 8 0.726995 1 Cl py
7 0.550147 1 Cl px 12 0.224667 1 Cl pz
11 0.196588 1 Cl py 10 0.148768 1 Cl px
15 0.035701 1 Cl pz 14 0.031224 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109902D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.906333 1 Cl pz 8 -0.741864 1 Cl py
7 -0.388447 1 Cl px 12 0.244999 1 Cl pz
11 -0.200542 1 Cl py 10 -0.105008 1 Cl px
15 0.038278 1 Cl pz 14 -0.031317 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109760D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033886 1 Cl px 8 -0.665881 1 Cl py
10 0.279480 1 Cl px 11 -0.180000 1 Cl py
9 -0.101936 1 Cl pz 13 0.043639 1 Cl px
14 -0.028112 1 Cl py 12 -0.027556 1 Cl pz
Vector 15 Occ=2.000000D+00 E=-9.124137D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473370 4 O s 105 0.326425 4 O s
72 0.218035 3 C s 97 -0.162393 4 O s
96 -0.105404 4 O s 76 0.099228 3 C s
68 -0.097040 3 C s 103 -0.089566 4 O py
74 0.074473 3 C py 43 0.068315 2 C s
Vector 16 Occ=2.000000D+00 E=-7.461983D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584955 1 Cl s 4 -0.327439 1 Cl s
43 0.250695 2 C s 6 0.222237 1 Cl s
3 -0.181694 1 Cl s 2 0.088968 1 Cl s
39 -0.087994 2 C s 101 -0.084695 4 O s
22 0.078093 1 Cl s 105 -0.070800 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000299D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255451 10 C s 130 0.250780 5 C s
246 0.210602 9 C s 159 0.175548 6 C s
217 0.167076 8 C s 5 -0.113280 1 Cl s
188 0.113066 7 C s 134 0.098358 5 C s
126 -0.094481 5 C s 271 -0.094150 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190409D-01
MO Center= 2.8D-01, -9.4D-02, 8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257757 1 Cl s 246 0.205919 9 C s
43 -0.201152 2 C s 72 -0.201054 3 C s
217 0.198923 8 C s 130 -0.185978 5 C s
4 -0.144328 1 Cl s 101 0.137998 4 O s
6 0.122204 1 Cl s 105 0.118828 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865884D-01
MO Center= 3.9D-01, 1.5D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256657 6 C s 43 -0.234308 2 C s
5 0.223376 1 Cl s 246 -0.205375 9 C s
130 0.168663 5 C s 4 -0.124282 1 Cl s
275 -0.111428 10 C s 6 0.107496 1 Cl s
188 0.104867 7 C s 163 0.104144 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714540D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248331 10 C s 188 -0.227336 7 C s
43 -0.215929 2 C s 217 -0.210631 8 C s
5 0.173404 1 Cl s 159 -0.147532 6 C s
279 0.108211 10 C s 130 0.098678 5 C s
4 -0.096427 1 Cl s 271 -0.092071 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818784D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243351 3 C s 217 0.211511 8 C s
159 -0.175628 6 C s 275 -0.148966 10 C s
43 -0.131018 2 C s 131 -0.125923 5 C px
101 -0.114851 4 O s 105 -0.108041 4 O s
73 0.096845 3 C px 130 0.095747 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401202D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234771 9 C s 188 -0.194381 7 C s
159 0.165586 6 C s 275 -0.163024 10 C s
132 0.138160 5 C py 219 -0.119848 8 C py
340 0.116528 15 H s 250 0.107518 9 C s
217 -0.101997 8 C s 128 0.097186 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014668D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218887 3 C s 130 -0.173180 5 C s
51 -0.168174 2 C s 188 0.149663 7 C s
105 -0.144286 4 O s 101 -0.140025 4 O s
45 0.135640 2 C py 76 0.120408 3 C s
217 -0.112332 8 C s 103 -0.102687 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798062D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139451 10 C py 196 -0.136338 7 C s
45 0.134645 2 C py 51 -0.127350 2 C s
300 -0.127829 11 H s 350 -0.126511 16 H s
167 0.123867 6 C s 44 -0.120981 2 C px
254 0.106892 9 C s 131 0.104366 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390351D-01
MO Center= 1.0D-01, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181184 2 C px 310 -0.143864 12 H s
40 0.127512 2 C px 48 0.121288 2 C px
350 -0.115231 16 H s 330 -0.114238 14 H s
309 -0.112766 12 H s 16 0.108804 1 Cl px
218 -0.106804 8 C px 277 0.100753 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302507D-01
MO Center= -7.5D-01, -4.4D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183327 1 Cl py 46 -0.175098 2 C pz
51 -0.151597 2 C s 102 -0.147266 4 O px
196 -0.137115 7 C s 74 -0.132822 3 C py
50 -0.131202 2 C pz 8 -0.119158 1 Cl py
6 -0.118037 1 Cl s 105 0.117629 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233255D-01
MO Center= -1.2D+00, -2.1D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212490 1 Cl pz 17 0.166775 1 Cl py
75 -0.141600 3 C pz 6 -0.140224 1 Cl s
9 -0.137353 1 Cl pz 45 -0.127914 2 C py
102 0.118505 4 O px 44 -0.112411 2 C px
8 -0.108608 1 Cl py 16 0.108770 1 Cl px
Vector 28 Occ=2.000000D+00 E=-3.008143D-01
MO Center= -6.7D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.191969 4 O py 105 0.180866 4 O s
73 0.168303 3 C px 188 0.142196 7 C s
99 0.136176 4 O py 107 0.130621 4 O py
101 0.122578 4 O s 69 0.116914 3 C px
131 -0.111572 5 C px 102 -0.099741 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783342D-01
MO Center= 9.2D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175725 9 C px 276 -0.169783 10 C px
103 -0.142486 4 O py 225 -0.139403 8 C s
243 0.124956 9 C px 160 0.122716 6 C px
272 -0.119630 10 C px 132 -0.116583 5 C py
340 0.107152 15 H s 189 -0.103537 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729784D-01
MO Center= 1.6D+00, 5.4D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201888 9 C py 161 0.190521 6 C py
219 -0.147940 8 C py 244 0.140465 9 C py
157 0.132581 6 C py 340 -0.124271 15 H s
252 0.118496 9 C py 132 -0.113054 5 C py
320 0.107009 13 H s 131 -0.105239 5 C px
Vector 31 Occ=2.000000D+00 E=-2.538001D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259647 2 C s 104 -0.232360 4 O pz
18 -0.200655 1 Cl pz 108 -0.197654 4 O pz
75 -0.165460 3 C pz 100 -0.158720 4 O pz
9 0.127755 1 Cl pz 21 -0.116482 1 Cl pz
79 -0.112504 3 C pz 71 -0.111609 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.343201D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180989 10 C py 132 -0.144467 5 C py
350 -0.145154 16 H s 218 0.142834 8 C px
161 0.137175 6 C py 273 0.127105 10 C py
330 0.125813 14 H s 349 -0.124552 16 H s
281 0.120438 10 C py 351 -0.106951 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094665D-01
MO Center= 4.0D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203553 1 Cl px 17 -0.159271 1 Cl py
278 -0.156064 10 C pz 19 0.139384 1 Cl px
249 -0.139103 9 C pz 7 -0.127417 1 Cl px
104 0.125300 4 O pz 196 0.122526 7 C s
225 -0.118810 8 C s 282 -0.118738 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065328D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370849 3 C s 18 0.366412 1 Cl pz
17 -0.333213 1 Cl py 51 -0.295939 2 C s
254 -0.288308 9 C s 21 0.253828 1 Cl pz
82 -0.234525 3 C py 9 -0.228184 1 Cl pz
284 0.228111 10 C px 20 -0.225814 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984784D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405293 1 Cl px 284 0.383314 10 C px
80 0.327317 3 C s 255 0.308225 9 C px
19 0.287301 1 Cl px 168 -0.267339 6 C px
254 -0.267121 9 C s 167 -0.264985 6 C s
225 -0.258776 8 C s 227 0.257599 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796632D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177105 6 C px 189 -0.162370 7 C px
218 0.157166 8 C px 320 -0.130780 13 H s
225 -0.127757 8 C s 156 0.123781 6 C px
185 -0.119803 7 C px 330 0.118409 14 H s
219 -0.114303 8 C py 214 0.109025 8 C px
Vector 37 Occ=2.000000D+00 E=-1.320800D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269740 4 O px 106 0.260681 4 O px
103 0.205656 4 O py 107 0.196138 4 O py
98 0.187265 4 O px 196 0.155683 7 C s
104 -0.150336 4 O pz 99 0.144405 4 O py
51 0.142627 2 C s 108 -0.143130 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050058D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210019 5 C pz 249 -0.188203 9 C pz
137 0.179351 5 C pz 220 -0.174290 8 C pz
253 -0.171501 9 C pz 162 0.144758 6 C pz
224 -0.140878 8 C pz 104 -0.138704 4 O pz
129 0.137813 5 C pz 108 -0.131159 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.825971D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205772 10 C pz 80 0.204194 3 C s
191 -0.200570 7 C pz 282 0.191744 10 C pz
162 -0.173772 6 C pz 284 0.171281 10 C px
195 -0.156987 7 C pz 254 -0.152834 9 C s
166 -0.151775 6 C pz 255 0.141418 9 C px
Vector 40 Occ=2.000000D+00 E=-8.175742D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.624792 9 C s 192 0.274898 7 C s
80 -0.266342 3 C s 190 0.265815 7 C py
194 0.246094 7 C py 283 0.238875 10 C s
196 -0.235250 7 C s 188 0.230458 7 C s
225 -0.231430 8 C s 139 -0.212119 5 C px
Vector 41 Occ=0.000000D+00 E= 5.575207D-02
MO Center= -7.6D-01, 5.7D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158219 7 C s 22 -0.951205 1 Cl s
139 -0.773258 5 C px 53 -0.504605 2 C py
225 -0.504617 8 C s 138 -0.437408 5 C s
352 0.419430 16 H s 285 0.399933 10 C py
54 -0.351177 2 C pz 82 -0.346825 3 C py
Vector 42 Occ=0.000000D+00 E= 8.583012D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.417811 2 C s 225 3.871899 8 C s
196 -2.552264 7 C s 312 -2.466450 12 H s
139 2.351333 5 C px 284 -2.174784 10 C px
302 -2.117474 11 H s 342 -2.062247 15 H s
254 1.904158 9 C s 256 -1.757922 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792994D-02
MO Center= 1.9D+00, -2.0D+00, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.930039 5 C px 342 -4.749091 15 H s
225 4.603832 8 C s 80 3.705777 3 C s
255 3.557231 9 C px 138 2.964343 5 C s
167 -2.936252 6 C s 254 -2.751632 9 C s
256 -2.725159 9 C py 312 2.606255 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067667D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.173123 7 C s 22 -3.396070 1 Cl s
51 3.353146 2 C s 352 3.019313 16 H s
284 2.915424 10 C px 254 -2.319489 9 C s
312 2.002338 12 H s 54 -1.810086 2 C pz
285 1.770259 10 C py 225 -1.694958 8 C s
Vector 45 Occ=0.000000D+00 E= 1.158868D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.264238 7 C s 312 -3.962413 12 H s
332 -3.930442 14 H s 352 3.481265 16 H s
302 3.302077 11 H s 285 3.000685 10 C py
226 2.974488 8 C px 52 -2.272530 2 C px
254 -2.115032 9 C s 284 1.727752 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296894D-01
MO Center= 2.5D+00, -7.8D-01, -5.3D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.080031 8 C s 80 7.811304 3 C s
226 -7.613626 8 C px 332 7.356534 14 H s
138 7.081426 5 C s 51 -6.883143 2 C s
342 -5.860290 15 H s 196 -4.993496 7 C s
254 -4.874261 9 C s 302 4.433384 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325756D-01
MO Center= 7.8D-03, 2.5D+00, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.079767 9 C s 80 -12.425282 3 C s
139 -10.336564 5 C px 322 7.550947 13 H s
284 -7.251700 10 C px 196 -7.127891 7 C s
168 5.903152 6 C px 169 -5.672528 6 C py
81 -5.355717 3 C px 140 5.366387 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419319D-01
MO Center= 1.3D+00, 4.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.464278 9 C s 322 3.424582 13 H s
168 3.306504 6 C px 352 -3.252013 16 H s
80 -3.194585 3 C s 196 -3.085140 7 C s
225 -2.988585 8 C s 140 2.580889 5 C py
342 2.401195 15 H s 169 -2.211779 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447418D-01
MO Center= 9.3D-01, -8.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.621740 16 H s 225 6.784835 8 C s
256 -5.328360 9 C py 302 -5.095933 11 H s
342 -4.946022 15 H s 285 4.908477 10 C py
283 -4.768158 10 C s 168 -3.273495 6 C px
332 3.135409 14 H s 226 -3.098332 8 C px
Vector 50 Occ=0.000000D+00 E= 1.609067D-01
MO Center= -9.7D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.825819 8 C s 283 -6.627594 10 C s
256 -5.161330 9 C py 352 5.116375 16 H s
342 -4.091732 15 H s 254 -3.845126 9 C s
167 -2.711331 6 C s 285 2.709285 10 C py
22 2.689962 1 Cl s 51 -2.397663 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643234D-01
MO Center= -9.8D-01, -3.3D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.876293 2 C s 80 -9.674173 3 C s
82 6.294525 3 C py 138 -6.015152 5 C s
196 5.811018 7 C s 285 4.920445 10 C py
256 -4.889463 9 C py 283 -4.495389 10 C s
53 4.058390 2 C py 322 -3.926420 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681312D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.128083 8 C s 283 -9.121593 10 C s
51 8.845984 2 C s 139 8.771968 5 C px
254 -7.465143 9 C s 196 -5.749685 7 C s
138 5.349735 5 C s 256 -5.245524 9 C py
54 -5.032893 2 C pz 22 -4.403570 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775058D-01
MO Center= -1.7D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.209432 7 C s 284 7.167856 10 C px
51 -7.010059 2 C s 225 -7.017379 8 C s
168 -5.165666 6 C px 138 -4.958961 5 C s
82 -4.715287 3 C py 139 -4.730800 5 C px
283 4.410291 10 C s 197 -3.723643 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851144D-01
MO Center= 2.9D-02, 2.0D-01, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.705652 7 C s 254 -15.596694 9 C s
225 -10.867044 8 C s 284 10.843211 10 C px
80 10.642013 3 C s 140 -10.446026 5 C py
168 -9.822822 6 C px 255 7.675376 9 C px
283 7.376754 10 C s 197 -5.797753 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896458D-01
MO Center= 7.1D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.730030 9 C s 80 -5.224387 3 C s
284 -3.610472 10 C px 139 -3.246126 5 C px
312 -3.183009 12 H s 196 -2.393910 7 C s
283 2.296008 10 C s 81 -2.026686 3 C px
22 1.939142 1 Cl s 54 1.820237 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966458D-01
MO Center= 4.7D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.299046 5 C px 80 17.929231 3 C s
254 -15.031401 9 C s 138 14.216244 5 C s
196 -14.071857 7 C s 225 12.977462 8 C s
51 11.885760 2 C s 167 -9.948705 6 C s
285 -7.260796 10 C py 283 -6.748211 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043844D-01
MO Center= 1.6D+00, 1.5D-01, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.615178 7 C s 225 -13.976068 8 C s
284 11.418927 10 C px 283 9.213194 10 C s
140 -7.797145 5 C py 80 7.742368 3 C s
255 7.762203 9 C px 254 -7.481617 9 C s
168 -5.325225 6 C px 197 -4.997729 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089142D-01
MO Center= 1.5D+00, -1.1D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.556974 2 C s 139 10.640443 5 C px
167 -8.880625 6 C s 255 8.183504 9 C px
225 6.062945 8 C s 342 -5.884825 15 H s
81 5.263917 3 C px 285 -5.203996 10 C py
227 5.118560 8 C py 140 -4.831372 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131518D-01
MO Center= 6.0D-01, 4.6D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.808324 2 C s 139 15.396643 5 C px
167 -12.170485 6 C s 254 -10.330578 9 C s
81 9.275364 3 C px 255 7.384266 9 C px
83 -6.843836 3 C pz 284 6.710787 10 C px
80 6.060124 3 C s 82 5.340217 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172323D-01
MO Center= 4.4D-01, -1.7D-01, 1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -25.960280 8 C s 51 24.715503 2 C s
138 -16.117077 5 C s 196 12.116095 7 C s
81 10.570968 3 C px 80 -9.422089 3 C s
256 7.304982 9 C py 226 7.018614 8 C px
283 7.020011 10 C s 22 -6.764548 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.186245D-01
MO Center= -1.0D+00, -6.8D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.642295 9 C s 196 -15.841059 7 C s
283 8.173325 10 C s 140 7.302506 5 C py
256 7.318956 9 C py 80 -7.162371 3 C s
284 -7.144937 10 C px 352 -6.613478 16 H s
51 6.112585 2 C s 312 -5.273738 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255723D-01
MO Center= -3.1D-01, -1.7D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.203274 10 C s 225 -9.059407 8 C s
256 8.397131 9 C py 284 8.297951 10 C px
227 7.779605 8 C py 312 6.694727 12 H s
255 6.569365 9 C px 51 -5.237784 2 C s
285 -5.160351 10 C py 169 -4.826144 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301734D-01
MO Center= 9.3D-01, -1.4D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.419818 8 C s 256 -13.244771 9 C py
283 -11.185484 10 C s 285 10.376162 10 C py
80 -9.927698 3 C s 284 -7.945148 10 C px
342 -6.962132 15 H s 302 6.618861 11 H s
227 -6.492995 8 C py 352 6.323293 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371148D-01
MO Center= 5.8D-02, -4.8D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.458643 5 C px 80 13.324053 3 C s
254 -11.998500 9 C s 81 10.537841 3 C px
22 9.632694 1 Cl s 196 -9.514075 7 C s
285 -9.502037 10 C py 167 -8.287168 6 C s
53 8.077121 2 C py 255 8.073327 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441724D-01
MO Center= 1.6D+00, 4.6D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.220379 9 C s 80 -15.598106 3 C s
196 -15.444781 7 C s 284 -14.563663 10 C px
225 11.315136 8 C s 226 -7.664133 8 C px
139 -7.030325 5 C px 332 6.664690 14 H s
352 -6.694191 16 H s 168 5.792648 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465755D-01
MO Center= 1.1D+00, -2.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -20.102955 3 C s 51 19.490741 2 C s
138 -14.774269 5 C s 254 11.946631 9 C s
226 9.377202 8 C px 196 8.394450 7 C s
225 -8.355153 8 C s 255 -7.393786 9 C px
139 -6.796072 5 C px 302 -6.440967 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525738D-01
MO Center= 5.5D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.534638 9 C s 51 -19.382648 2 C s
139 -18.389076 5 C px 80 -16.401889 3 C s
225 -16.118773 8 C s 167 14.174121 6 C s
168 12.940070 6 C px 196 -12.271655 7 C s
140 11.241452 5 C py 283 10.945796 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585133D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.921307 2 C s 168 20.809838 6 C px
225 -19.936480 8 C s 81 16.952922 3 C px
197 15.409209 7 C px 82 14.431933 3 C py
196 -12.588444 7 C s 169 12.172879 6 C py
198 -9.525081 7 C py 227 -8.924719 8 C py
Vector 69 Occ=0.000000D+00 E= 2.617911D-01
MO Center= 1.4D+00, 4.9D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.718056 7 C s 51 6.150057 2 C s
254 -6.055869 9 C s 284 4.757252 10 C px
168 -4.267089 6 C px 167 -4.210869 6 C s
228 -3.927256 8 C pz 83 -3.533851 3 C pz
139 3.448053 5 C px 199 3.319000 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658213D-01
MO Center= 9.9D-01, 4.3D-01, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.301531 9 C s 80 -6.594363 3 C s
225 -6.079002 8 C s 285 6.085647 10 C py
352 5.918010 16 H s 139 -5.068566 5 C px
196 -3.822576 7 C s 342 -3.562592 15 H s
168 3.479931 6 C px 52 -2.965341 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693956D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.038844 9 C s 139 7.601567 5 C px
169 7.550887 6 C py 322 -6.619548 13 H s
22 6.145540 1 Cl s 140 -5.341983 5 C py
82 5.102729 3 C py 80 4.123483 3 C s
168 -3.885679 6 C px 227 -3.830571 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752612D-01
MO Center= 8.6D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.553262 2 C s 80 -9.025830 3 C s
284 -7.431801 10 C px 254 5.769515 9 C s
82 5.738072 3 C py 196 -5.734545 7 C s
140 4.596159 5 C py 168 4.505832 6 C px
83 -4.240871 3 C pz 141 4.054197 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.792845D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.497654 8 C s 51 -17.798116 2 C s
197 -10.492147 7 C px 81 -9.701553 3 C px
168 -9.427641 6 C px 82 -7.929826 3 C py
352 -7.603017 16 H s 255 -7.088607 9 C px
198 5.620705 7 C py 227 5.370953 8 C py
Vector 74 Occ=0.000000D+00 E= 2.856782D-01
MO Center= 1.4D+00, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.054026 8 C py 254 12.515550 9 C s
80 -11.779598 3 C s 168 -9.414409 6 C px
352 8.988630 16 H s 51 8.630492 2 C s
255 8.656133 9 C px 167 -8.339784 6 C s
285 7.881171 10 C py 138 -7.445732 5 C s
Vector 75 Occ=0.000000D+00 E= 2.929748D-01
MO Center= 6.8D-01, 3.6D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.452380 8 C s 196 14.501641 7 C s
227 -14.334341 8 C py 283 -13.658651 10 C s
80 -12.820850 3 C s 284 -12.810538 10 C px
51 12.601297 2 C s 255 -12.348419 9 C px
256 -9.564686 9 C py 254 -7.447932 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990838D-01
MO Center= 6.1D-01, 7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.402961 2 C s 225 -16.893706 8 C s
283 8.513601 10 C s 22 -8.085260 1 Cl s
254 7.098849 9 C s 256 5.986955 9 C py
83 -5.312901 3 C pz 140 5.111965 5 C py
139 4.605269 5 C px 196 -4.275330 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088432D-01
MO Center= 4.4D-01, 2.7D-02, 9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.319211 9 C s 51 -25.877469 2 C s
225 -19.805049 8 C s 283 19.688072 10 C s
139 -18.542398 5 C px 81 -16.242765 3 C px
227 14.634668 8 C py 285 12.786836 10 C py
80 -11.810475 3 C s 167 10.770073 6 C s
Vector 78 Occ=0.000000D+00 E= 3.153100D-01
MO Center= 1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.758857 3 C s 196 -26.090612 7 C s
225 -23.326022 8 C s 138 16.425263 5 C s
22 -13.950745 1 Cl s 140 12.526344 5 C py
256 12.187411 9 C py 283 12.084860 10 C s
168 10.656599 6 C px 285 -10.629916 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235697D-01
MO Center= 1.4D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.495826 2 C s 80 -34.803987 3 C s
254 34.560780 9 C s 225 -29.112856 8 C s
138 -23.488084 5 C s 140 16.149452 5 C py
168 12.400565 6 C px 283 11.788844 10 C s
226 10.434410 8 C px 139 -9.513444 5 C px
Vector 80 Occ=0.000000D+00 E= 3.277264D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.243198 8 C s 51 48.628573 2 C s
196 -45.546510 7 C s 283 -33.122012 10 C s
167 -30.970016 6 C s 82 19.250685 3 C py
81 18.224816 3 C px 139 14.354438 5 C px
198 11.967357 7 C py 80 -11.609521 3 C s
Vector 81 Occ=0.000000D+00 E= 3.344441D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.948402 9 C s 196 47.619070 7 C s
227 -39.982055 8 C py 283 -37.451466 10 C s
225 27.498341 8 C s 255 -24.807547 9 C px
256 -23.270031 9 C py 197 13.539924 7 C px
198 -10.080155 7 C py 167 9.429485 6 C s
Vector 82 Occ=0.000000D+00 E= 3.395295D-01
MO Center= 6.4D-01, 2.0D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.560237 3 C s 139 27.781314 5 C px
167 -26.734740 6 C s 255 23.934922 9 C px
227 22.168333 8 C py 254 -22.117230 9 C s
138 17.153520 5 C s 284 16.668244 10 C px
285 -13.473269 10 C py 140 -13.398196 5 C py
Vector 83 Occ=0.000000D+00 E= 3.444264D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.916331 9 C s 139 -32.334333 5 C px
225 -31.946977 8 C s 283 28.893153 10 C s
138 -23.637190 5 C s 80 -20.165990 3 C s
227 18.731192 8 C py 256 17.459970 9 C py
197 -13.218094 7 C px 51 -11.843782 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532388D-01
MO Center= 1.2D+00, 2.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.290796 8 C py 255 -42.190545 9 C px
167 41.479059 6 C s 80 -36.425091 3 C s
284 -36.060783 10 C px 283 -34.154310 10 C s
139 -29.317396 5 C px 197 27.610868 7 C px
225 23.209197 8 C s 140 22.350902 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617086D-01
MO Center= 1.1D+00, 9.6D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.553932 7 C s 225 -46.642443 8 C s
284 46.585835 10 C px 168 -44.204659 6 C px
283 38.185628 10 C s 138 -37.561076 5 C s
197 -34.515240 7 C px 167 -33.158678 6 C s
140 -32.126112 5 C py 255 31.129350 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694479D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.236616 6 C s 227 -29.895364 8 C py
168 23.699034 6 C px 255 -22.532418 9 C px
284 -22.639234 10 C px 197 22.231910 7 C px
256 -17.332567 9 C py 283 -16.943983 10 C s
139 -15.858364 5 C px 198 -14.566837 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823352D-01
MO Center= 8.4D-01, 1.2D+00, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.260540 6 C px 197 47.263469 7 C px
227 -44.497805 8 C py 80 37.538048 3 C s
254 -37.313616 9 C s 169 36.601877 6 C py
196 -34.794466 7 C s 225 -33.048333 8 C s
51 31.480383 2 C s 138 29.010617 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966820D-01
MO Center= -5.0D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.241561 2 C s 168 27.884369 6 C px
227 -25.676529 8 C py 197 21.643238 7 C px
225 -21.577819 8 C s 255 -19.032352 9 C px
22 -17.225176 1 Cl s 80 -16.575845 3 C s
81 16.077604 3 C px 169 15.402313 6 C py
Vector 89 Occ=0.000000D+00 E= 4.035790D-01
MO Center= 6.3D-01, -1.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 54.012892 7 C s 138 -27.157877 5 C s
168 -26.689453 6 C px 284 21.317751 10 C px
197 -18.879934 7 C px 51 16.958170 2 C s
140 -17.008324 5 C py 225 -13.952949 8 C s
169 -13.350099 6 C py 167 -12.927559 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136271D-01
MO Center= 4.5D-01, 2.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.455491 7 C s 80 -12.403289 3 C s
168 -12.413711 6 C px 138 -10.784991 5 C s
256 10.078997 9 C py 139 -8.572050 5 C px
342 8.050876 15 H s 81 -7.665799 3 C px
255 -6.701659 9 C px 51 5.200075 2 C s
Vector 91 Occ=0.000000D+00 E= 4.151065D-01
MO Center= -3.0D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.942438 2 C s 168 18.739855 6 C px
196 -16.763258 7 C s 82 16.007163 3 C py
80 -15.693560 3 C s 284 -13.745132 10 C px
254 12.962458 9 C s 256 -12.257780 9 C py
283 -11.479523 10 C s 22 -8.295874 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188589D-01
MO Center= 2.0D+00, 5.5D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.069258 3 C s 254 -24.525389 9 C s
138 18.581491 5 C s 139 16.077026 5 C px
226 -14.710980 8 C px 169 12.613243 6 C py
255 11.246401 9 C px 196 -10.062725 7 C s
332 9.063127 14 H s 284 8.778391 10 C px
Vector 93 Occ=0.000000D+00 E= 4.343264D-01
MO Center= -4.3D-01, 9.6D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.946305 7 C s 254 -23.759891 9 C s
168 -19.452242 6 C px 225 19.523990 8 C s
140 -16.503148 5 C py 139 15.207904 5 C px
256 -10.832102 9 C py 167 -10.284832 6 C s
283 -10.236957 10 C s 51 8.777034 2 C s
Vector 94 Occ=0.000000D+00 E= 4.428633D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.967185 8 C s 254 -14.229911 9 C s
283 -14.068843 10 C s 82 12.985260 3 C py
51 11.669343 2 C s 256 -11.436231 9 C py
139 10.618159 5 C px 140 -7.218118 5 C py
227 -7.217410 8 C py 167 -5.886779 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545717D-01
MO Center= -8.1D-01, 6.2D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.623674 2 C s 139 14.114013 5 C px
167 -13.675499 6 C s 284 13.687194 10 C px
285 -12.974835 10 C py 80 12.530388 3 C s
81 12.154106 3 C px 254 -11.202416 9 C s
256 10.822352 9 C py 83 -8.638557 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676579D-01
MO Center= -1.5D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.270851 6 C px 225 -24.118112 8 C s
51 18.402174 2 C s 254 16.921005 9 C s
196 -16.669678 7 C s 140 14.697885 5 C py
167 12.939745 6 C s 226 10.965653 8 C px
197 10.790119 7 C px 80 -10.587984 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850823D-01
MO Center= -3.0D-01, 6.8D-01, 9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.205580 8 C s 80 -25.950064 3 C s
168 -23.353666 6 C px 196 20.239632 7 C s
167 -14.896158 6 C s 138 -13.337547 5 C s
283 -13.321954 10 C s 140 -12.964665 5 C py
226 -12.395338 8 C px 197 -11.053756 7 C px
Vector 98 Occ=0.000000D+00 E= 4.937303D-01
MO Center= -1.3D+00, -5.2D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.042773 2 C s 167 -13.669965 6 C s
255 10.047230 9 C px 168 -9.803201 6 C px
227 9.321889 8 C py 139 8.531635 5 C px
285 -8.150876 10 C py 284 7.244640 10 C px
197 -6.572630 7 C px 47 -6.014588 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973014D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.067571 2 C s 284 11.559589 10 C px
225 -9.406242 8 C s 167 -9.086836 6 C s
81 7.788519 3 C px 196 6.865698 7 C s
138 -6.253423 5 C s 169 6.195700 6 C py
250 -5.716350 9 C s 254 -5.709045 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096971D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.996861 2 C s 80 11.000111 3 C s
254 -9.612798 9 C s 285 -9.423623 10 C py
81 9.161754 3 C px 284 7.691700 10 C px
352 -6.897148 16 H s 225 -6.353141 8 C s
167 -6.135038 6 C s 256 5.575043 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180069D-01
MO Center= -1.5D+00, -7.3D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.267645 3 C s 196 -10.896585 7 C s
139 10.490098 5 C px 167 -9.658184 6 C s
255 9.051508 9 C px 227 8.834786 8 C py
81 7.725305 3 C px 76 6.848777 3 C s
82 6.404355 3 C py 138 5.942192 5 C s
Vector 102 Occ=0.000000D+00 E= 5.284875D-01
MO Center= 1.0D-01, -8.7D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.302075 7 C s 254 -13.783465 9 C s
168 -11.894555 6 C px 284 11.258820 10 C px
140 -11.113282 5 C py 139 10.753168 5 C px
255 10.301982 9 C px 167 -9.983250 6 C s
80 8.544355 3 C s 227 6.607713 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423356D-01
MO Center= -5.7D-01, -3.3D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.740793 2 C s 196 11.867409 7 C s
167 -8.371202 6 C s 138 -8.036827 5 C s
82 7.307130 3 C py 284 7.329388 10 C px
225 -7.156726 8 C s 140 -6.217757 5 C py
81 6.161542 3 C px 254 -5.510302 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562315D-01
MO Center= 6.2D-01, -2.9D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.732227 3 C s 254 -22.224080 9 C s
138 21.757234 5 C s 139 17.987298 5 C px
225 15.764301 8 C s 283 -12.523287 10 C s
196 -11.313565 7 C s 169 10.654097 6 C py
227 -8.616693 8 C py 197 8.558596 7 C px
Vector 105 Occ=0.000000D+00 E= 5.603465D-01
MO Center= -1.2D+00, -8.1D-01, 2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.695464 7 C s 51 13.328519 2 C s
139 11.603601 5 C px 168 11.071790 6 C px
197 8.432492 7 C px 283 -7.744984 10 C s
169 7.404888 6 C py 81 7.296376 3 C px
227 -7.217080 8 C py 82 6.432493 3 C py
Vector 106 Occ=0.000000D+00 E= 5.658855D-01
MO Center= -3.2D-01, -9.6D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.920495 6 C s 82 -6.273496 3 C py
81 -5.542528 3 C px 140 5.360261 5 C py
279 5.053558 10 C s 51 -4.801191 2 C s
163 -4.642850 6 C s 134 4.414795 5 C s
197 3.834787 7 C px 47 3.747341 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800767D-01
MO Center= -3.1D-01, -5.7D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.815722 9 C s 80 -10.512465 3 C s
139 -9.129043 5 C px 283 8.520039 10 C s
227 7.953572 8 C py 138 -6.924544 5 C s
197 -5.528778 7 C px 134 5.138243 5 C s
169 -4.968627 6 C py 250 -4.595619 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823100D-01
MO Center= 3.1D-01, 1.3D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.553317 2 C s 163 6.737214 6 C s
225 -4.976992 8 C s 254 4.692498 9 C s
196 -4.206478 7 C s 168 4.130001 6 C px
250 -3.864107 9 C s 134 3.778410 5 C s
76 3.327551 3 C s 109 -3.337560 4 O s
Vector 109 Occ=0.000000D+00 E= 5.937282D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.320505 7 C s 139 -10.066315 5 C px
51 -7.191153 2 C s 225 -6.692968 8 C s
138 -6.530456 5 C s 82 -6.283069 3 C py
168 -6.085957 6 C px 284 4.447296 10 C px
76 -3.847655 3 C s 22 -3.530845 1 Cl s
Vector 110 Occ=0.000000D+00 E= 6.043681D-01
MO Center= 3.0D-01, -5.2D-01, -8.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.059144 1 Cl s 279 5.571372 10 C s
51 -4.649100 2 C s 76 4.670119 3 C s
53 4.316209 2 C py 352 4.293944 16 H s
81 4.260020 3 C px 221 -3.922024 8 C s
255 3.546258 9 C px 82 3.266035 3 C py
Vector 111 Occ=0.000000D+00 E= 6.126256D-01
MO Center= 8.4D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.021303 3 C s 284 19.320694 10 C px
255 16.598531 9 C px 167 -14.291572 6 C s
227 14.147068 8 C py 254 -11.999547 9 C s
283 11.525941 10 C s 168 -11.386972 6 C px
197 -9.229520 7 C px 140 -9.093574 5 C py
Vector 112 Occ=0.000000D+00 E= 6.188659D-01
MO Center= -7.1D-01, -6.0D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.453715 10 C s 168 11.906027 6 C px
227 -11.663813 8 C py 255 -9.789175 9 C px
225 8.761247 8 C s 197 8.474756 7 C px
256 -7.816451 9 C py 284 -6.782437 10 C px
167 6.704241 6 C s 22 5.686303 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.243298D-01
MO Center= 5.3D-01, -8.3D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.903908 8 C s 196 -9.128852 7 C s
51 8.538154 2 C s 22 -7.135261 1 Cl s
279 6.215011 10 C s 254 4.600984 9 C s
76 -4.577826 3 C s 283 -4.511690 10 C s
138 4.487975 5 C s 140 3.543218 5 C py
Vector 114 Occ=0.000000D+00 E= 6.400110D-01
MO Center= 7.0D-01, -1.7D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.694941 6 C px 283 -17.518181 10 C s
196 -16.486636 7 C s 227 -14.408281 8 C py
51 13.225110 2 C s 197 12.922658 7 C px
255 -11.811916 9 C px 284 -11.785492 10 C px
256 -11.657824 9 C py 225 11.136214 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477637D-01
MO Center= 1.3D+00, 4.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.674392 3 C s 284 13.409464 10 C px
283 13.120036 10 C s 254 -12.707073 9 C s
255 11.351831 9 C px 225 -10.735048 8 C s
139 10.481709 5 C px 196 10.472670 7 C s
168 -10.284742 6 C px 285 -9.676094 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487686D-01
MO Center= -5.6D-01, -1.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.562773 6 C s 168 11.814751 6 C px
197 9.592661 7 C px 225 -9.518846 8 C s
196 -8.597033 7 C s 284 -8.148758 10 C px
227 -7.907628 8 C py 139 -6.879844 5 C px
169 6.332912 6 C py 140 5.914705 5 C py
Vector 117 Occ=0.000000D+00 E= 6.612149D-01
MO Center= 8.6D-01, 5.9D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.359683 7 C s 254 -12.302291 9 C s
284 9.247093 10 C px 80 8.866769 3 C s
225 -7.744812 8 C s 140 -7.637899 5 C py
167 -7.522724 6 C s 221 -7.195574 8 C s
250 6.510475 9 C s 279 -6.187934 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742724D-01
MO Center= 7.9D-01, -3.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.305084 8 C s 47 7.490354 2 C s
254 7.521260 9 C s 22 -5.924958 1 Cl s
196 -5.548174 7 C s 139 -4.923587 5 C px
284 -4.297451 10 C px 227 4.196822 8 C py
51 -4.157237 2 C s 76 -3.876087 3 C s
Vector 119 Occ=0.000000D+00 E= 6.779378D-01
MO Center= 8.7D-01, 2.5D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.382938 2 C s 168 16.779302 6 C px
196 -15.883854 7 C s 80 -15.155622 3 C s
254 14.500763 9 C s 284 -12.075952 10 C px
140 11.630348 5 C py 227 -11.119053 8 C py
197 11.004553 7 C px 255 -10.466470 9 C px
Vector 120 Occ=0.000000D+00 E= 6.829993D-01
MO Center= 1.7D-01, 1.5D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.438726 5 C px 138 10.176661 5 C s
47 10.052860 2 C s 225 9.865387 8 C s
196 -9.349527 7 C s 51 8.983811 2 C s
254 -7.719549 9 C s 80 6.661468 3 C s
283 -6.581894 10 C s 169 5.899788 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881234D-01
MO Center= 4.3D-01, 3.9D-02, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.138812 2 C s 225 -15.222471 8 C s
284 11.452709 10 C px 139 10.832963 5 C px
80 9.359763 3 C s 81 9.199958 3 C px
283 8.716620 10 C s 256 8.412080 9 C py
167 -7.888119 6 C s 285 -7.167579 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039555D-01
MO Center= 1.1D+00, 2.8D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.480969 8 C s 196 -10.079516 7 C s
283 -6.578845 10 C s 284 -6.579738 10 C px
138 6.286457 5 C s 6 4.750466 1 Cl s
22 -3.313855 1 Cl s 256 -2.860052 9 C py
250 2.826952 9 C s 47 2.483869 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094820D-01
MO Center= -1.5D-01, -2.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.856532 9 C s 80 20.287829 3 C s
284 13.071173 10 C px 196 11.186531 7 C s
51 -8.809994 2 C s 225 -8.316283 8 C s
139 8.188668 5 C px 140 -8.029689 5 C py
255 7.152095 9 C px 6 6.383908 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200957D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.013869 8 C s 196 -10.053349 7 C s
284 -7.078748 10 C px 51 -6.190552 2 C s
283 -5.012134 10 C s 254 4.855418 9 C s
138 4.737424 5 C s 76 -3.562131 3 C s
80 -3.276361 3 C s 81 -3.254427 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251173D-01
MO Center= 8.4D-01, -3.2D-02, 1.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.380011 3 C s 80 -5.690404 3 C s
283 -5.209087 10 C s 225 4.987311 8 C s
255 -5.002433 9 C px 227 -4.738498 8 C py
279 4.342632 10 C s 284 -4.286759 10 C px
6 -4.131745 1 Cl s 256 -3.718256 9 C py
Vector 126 Occ=0.000000D+00 E= 7.286844D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.139990 8 C s 51 15.347559 2 C s
192 -9.632721 7 C s 255 9.278248 9 C px
82 8.405994 3 C py 81 8.271297 3 C px
76 -7.899595 3 C s 283 7.434538 10 C s
140 -6.622901 5 C py 227 6.229483 8 C py
Vector 127 Occ=0.000000D+00 E= 7.480201D-01
MO Center= 1.5D-01, -5.9D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.027890 2 C s 80 -16.999529 3 C s
284 -14.511769 10 C px 255 -13.317560 9 C px
76 -12.385650 3 C s 227 -11.445203 8 C py
168 10.621420 6 C px 254 9.996447 9 C s
140 9.026699 5 C py 197 8.781317 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565623D-01
MO Center= 7.6D-01, 5.6D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.346280 2 C s 168 10.525675 6 C px
80 10.358500 3 C s 225 -8.988626 8 C s
81 8.925872 3 C px 196 -8.962769 7 C s
279 8.009688 10 C s 254 -7.689661 9 C s
250 -7.586060 9 C s 169 7.423269 6 C py
Vector 129 Occ=0.000000D+00 E= 7.673848D-01
MO Center= 1.2D+00, 3.3D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.421321 2 C s 225 -14.714568 8 C s
196 13.838721 7 C s 227 -12.929820 8 C py
80 -12.536314 3 C s 167 11.259616 6 C s
138 -11.201247 5 C s 255 -11.010240 9 C px
139 -10.917554 5 C px 197 8.424610 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704298D-01
MO Center= 1.1D+00, 1.5D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.229625 3 C s 51 -16.815544 2 C s
284 9.723729 10 C px 254 -9.350756 9 C s
138 8.782648 5 C s 225 -7.315574 8 C s
256 6.999299 9 C py 285 -6.418242 10 C py
283 5.996229 10 C s 255 5.959809 9 C px
Vector 131 Occ=0.000000D+00 E= 7.798036D-01
MO Center= 6.1D-01, 1.0D-01, -8.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.429883 2 C s 139 15.446571 5 C px
80 14.786212 3 C s 254 -13.778830 9 C s
285 -9.885185 10 C py 163 9.037539 6 C s
81 8.284188 3 C px 167 -8.186645 6 C s
192 -7.611000 7 C s 196 -7.207973 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828187D-01
MO Center= 2.0D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.744440 8 C s 196 -18.769260 7 C s
51 -18.239141 2 C s 221 -15.965457 8 C s
284 -13.060837 10 C px 226 -11.138665 8 C px
138 10.966172 5 C s 283 -10.815662 10 C s
250 10.337220 9 C s 254 8.252670 9 C s
Vector 133 Occ=0.000000D+00 E= 7.927554D-01
MO Center= 1.6D+00, 6.3D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.606941 8 C s 283 -22.544032 10 C s
254 -22.326096 9 C s 221 -14.747134 8 C s
139 14.430070 5 C px 138 14.270291 5 C s
80 12.351817 3 C s 250 11.585320 9 C s
256 -10.842979 9 C py 227 -8.763671 8 C py
Vector 134 Occ=0.000000D+00 E= 8.005273D-01
MO Center= 1.0D+00, -6.4D-03, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.219975 7 C s 51 -17.843211 2 C s
139 -17.674185 5 C px 225 -16.007966 8 C s
138 -14.893041 5 C s 192 -12.507005 7 C s
168 -11.331443 6 C px 163 10.096699 6 C s
167 9.333744 6 C s 80 -8.641530 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102573D-01
MO Center= 4.9D-02, 2.0D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.651300 2 C s 80 -10.244055 3 C s
138 -10.264119 5 C s 196 8.353503 7 C s
22 -7.171584 1 Cl s 221 6.896088 8 C s
225 -6.152088 8 C s 192 -5.310699 7 C s
54 -4.852283 2 C pz 301 -4.344586 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120880D-01
MO Center= 8.0D-01, -8.9D-02, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.838361 2 C s 196 23.847111 7 C s
138 -13.883304 5 C s 254 -11.397142 9 C s
82 9.467314 3 C py 80 -9.338015 3 C s
167 -8.887197 6 C s 226 8.443324 8 C px
285 8.145176 10 C py 81 8.040144 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202434D-01
MO Center= 1.3D+00, 5.2D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.386727 9 C s 225 19.880951 8 C s
139 14.712090 5 C px 196 14.677054 7 C s
168 -14.164712 6 C px 140 -12.289269 5 C py
167 -12.122369 6 C s 256 -10.445292 9 C py
283 -10.096363 10 C s 250 9.049215 9 C s
Vector 138 Occ=0.000000D+00 E= 8.280873D-01
MO Center= 1.5D+00, 1.3D+00, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.904006 8 C s 254 -17.040484 9 C s
139 12.245328 5 C px 80 11.820427 3 C s
168 -10.673173 6 C px 226 -10.486776 8 C px
283 -9.747907 10 C s 138 9.114545 5 C s
140 -8.388865 5 C py 169 7.799714 6 C py
Vector 139 Occ=0.000000D+00 E= 8.293816D-01
MO Center= 1.1D+00, 6.7D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.660435 8 C s 167 12.211900 6 C s
168 12.050101 6 C px 254 11.441202 9 C s
139 -9.887852 5 C px 192 -8.908992 7 C s
140 8.603080 5 C py 80 -8.127531 3 C s
284 -8.137483 10 C px 250 7.399168 9 C s
Vector 140 Occ=0.000000D+00 E= 8.421807D-01
MO Center= 7.5D-01, 8.8D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.042478 9 C s 80 -13.943150 3 C s
196 -13.129685 7 C s 139 -10.563822 5 C px
140 9.146246 5 C py 134 7.836581 5 C s
51 7.535858 2 C s 284 -7.225161 10 C px
168 6.360910 6 C px 221 -5.410994 8 C s
Vector 141 Occ=0.000000D+00 E= 8.523445D-01
MO Center= 5.0D-01, 2.2D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.407985 9 C s 225 -11.641096 8 C s
134 -11.222312 5 C s 256 9.741034 9 C py
76 9.313088 3 C s 283 9.352787 10 C s
196 -8.951815 7 C s 250 -8.240165 9 C s
51 7.902016 2 C s 227 5.877871 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543519D-01
MO Center= 9.6D-01, 3.2D-01, 8.8D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.024661 9 C s 76 -11.574418 3 C s
51 -9.686735 2 C s 196 -9.703427 7 C s
168 8.704454 6 C px 167 8.416816 6 C s
284 -8.359646 10 C px 279 -7.898269 10 C s
80 -6.795933 3 C s 139 -6.111332 5 C px
Vector 143 Occ=0.000000D+00 E= 8.701443D-01
MO Center= 7.5D-01, 1.2D-01, -9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.225666 5 C s 80 -6.818481 3 C s
192 -6.094917 7 C s 196 5.689123 7 C s
225 5.429432 8 C s 221 -4.925381 8 C s
138 -3.599327 5 C s 281 -3.554815 10 C py
81 -3.535330 3 C px 169 -3.544757 6 C py
Vector 144 Occ=0.000000D+00 E= 8.772339D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.492472 6 C s 51 8.109503 2 C s
196 -7.840898 7 C s 225 6.173104 8 C s
254 5.054133 9 C s 76 -5.014661 3 C s
279 -4.325041 10 C s 82 3.905761 3 C py
284 -3.910003 10 C px 167 -3.674142 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866854D-01
MO Center= 5.0D-01, 5.3D-01, -4.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.761660 3 C s 138 8.808851 5 C s
279 8.206976 10 C s 196 -7.274291 7 C s
254 -6.754253 9 C s 168 6.128343 6 C px
163 -5.979656 6 C s 197 5.712456 7 C px
225 -4.573261 8 C s 139 4.254991 5 C px
Vector 146 Occ=0.000000D+00 E= 9.101342D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.134648 3 C s 139 4.414881 5 C px
284 4.166841 10 C px 254 -3.990758 9 C s
192 3.399720 7 C s 255 3.030267 9 C px
6 -2.702507 1 Cl s 283 2.678839 10 C s
168 -2.650753 6 C px 167 -2.605484 6 C s
Vector 147 Occ=0.000000D+00 E= 9.225105D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.247697 6 C s 192 -15.866649 7 C s
279 15.045962 10 C s 250 -14.208356 9 C s
134 -13.358774 5 C s 221 12.587572 8 C s
227 8.394512 8 C py 254 7.864380 9 C s
255 6.724433 9 C px 225 -6.031801 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382391D-01
MO Center= 3.0D-01, 8.8D-02, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.952262 6 C s 192 -12.757632 7 C s
51 8.281800 2 C s 80 -7.427339 3 C s
227 -6.597998 8 C py 168 6.286193 6 C px
255 -6.049828 9 C px 134 -5.768406 5 C s
221 5.424711 8 C s 139 -5.383678 5 C px
Vector 149 Occ=0.000000D+00 E= 9.602855D-01
MO Center= 9.3D-01, 1.4D-01, -2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.261156 5 C px 196 -11.057150 7 C s
51 10.704984 2 C s 80 9.981193 3 C s
47 -8.107590 2 C s 192 7.091767 7 C s
138 6.951475 5 C s 254 -5.726981 9 C s
168 5.495941 6 C px 81 5.236024 3 C px
Vector 150 Occ=0.000000D+00 E= 9.637039D-01
MO Center= 4.7D-01, -9.4D-02, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.684411 8 C py 80 10.699488 3 C s
283 10.222149 10 C s 255 9.669248 9 C px
284 9.558712 10 C px 225 -7.540967 8 C s
51 -7.426834 2 C s 256 7.141748 9 C py
197 -6.796911 7 C px 167 -6.564595 6 C s
Vector 151 Occ=0.000000D+00 E= 9.731014D-01
MO Center= 9.4D-01, 7.3D-01, -9.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.006033 2 C s 168 -11.964486 6 C px
225 10.824142 8 C s 197 -9.936016 7 C px
227 9.544649 8 C py 167 -8.162664 6 C s
165 7.452034 6 C py 51 -6.671951 2 C s
80 -6.420196 3 C s 221 -5.906309 8 C s
Vector 152 Occ=0.000000D+00 E= 9.928710D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.456809 6 C px 283 -7.333819 10 C s
51 6.550749 2 C s 196 -6.415363 7 C s
227 -5.530262 8 C py 197 5.045425 7 C px
82 4.669477 3 C py 225 4.595378 8 C s
81 4.371244 3 C px 163 4.357454 6 C s
Vector 153 Occ=0.000000D+00 E= 1.011013D+00
MO Center= 5.9D-01, 6.7D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.468849 8 C s 134 4.688193 5 C s
196 3.516137 7 C s 168 -3.056162 6 C px
279 -2.764372 10 C s 80 -2.569356 3 C s
81 -2.315654 3 C px 139 -1.948954 5 C px
283 -1.953540 10 C s 51 -1.849514 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018496D+00
MO Center= 4.5D-01, 1.3D-01, 9.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.852263 5 C py 163 -10.672708 6 C s
284 9.929206 10 C px 167 -8.713394 6 C s
280 -8.735879 10 C px 168 -8.292092 6 C px
227 7.991030 8 C py 255 7.705480 9 C px
47 -7.568080 2 C s 80 7.380045 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035417D+00
MO Center= 6.1D-01, 3.5D-01, 3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.300079 2 C s 192 -9.227706 7 C s
279 7.097320 10 C s 51 -6.256217 2 C s
250 -5.671838 9 C s 221 5.070276 8 C s
167 4.902298 6 C s 76 -4.847217 3 C s
284 -4.302792 10 C px 225 4.151843 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077737D+00
MO Center= 5.0D-01, -8.5D-03, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.396684 5 C s 76 -8.709102 3 C s
51 -5.466161 2 C s 225 4.597527 8 C s
254 4.406329 9 C s 284 -4.314976 10 C px
196 -4.098212 7 C s 77 -3.963787 3 C px
163 -3.749932 6 C s 279 -3.168131 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086043D+00
MO Center= 3.8D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.682663 5 C s 136 -8.245954 5 C py
78 7.602242 3 C py 254 7.028621 9 C s
109 -5.884074 4 O s 139 -5.597416 5 C px
163 5.478356 6 C s 168 -4.894693 6 C px
80 -4.178741 3 C s 227 4.153432 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133741D+00
MO Center= 1.1D+00, 3.2D-03, 8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.404950 9 C s 221 18.965058 8 C s
192 -18.378247 7 C s 134 -17.065385 5 C s
279 15.948598 10 C s 163 14.344025 6 C s
252 -9.690993 9 C py 222 -8.727238 8 C px
47 7.987310 2 C s 80 8.008104 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149707D+00
MO Center= 8.7D-01, 2.9D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.654723 10 C s 250 -11.846822 9 C s
136 6.837250 5 C py 221 6.810547 8 C s
135 -5.975105 5 C px 281 5.819609 10 C py
163 -4.881801 6 C s 168 4.856530 6 C px
227 -4.766671 8 C py 197 4.728116 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153886D+00
MO Center= 1.2D-01, -1.0D-02, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.648476 5 C px 163 -6.378226 6 C s
77 5.886538 3 C px 76 5.432955 3 C s
168 -5.106363 6 C px 196 4.885744 7 C s
250 4.783818 9 C s 284 4.777997 10 C px
283 4.747986 10 C s 192 4.409905 7 C s
Vector 161 Occ=0.000000D+00 E= 1.167923D+00
MO Center= 4.7D-01, 1.5D-01, -1.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.917395 10 C s 250 -12.236271 9 C s
221 11.187970 8 C s 254 10.929483 9 C s
80 -8.692652 3 C s 192 -8.583143 7 C s
139 -8.256115 5 C px 281 8.100208 10 C py
136 7.468854 5 C py 135 -6.151700 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182148D+00
MO Center= 2.8D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.304333 3 C s 136 7.107825 5 C py
80 -7.013281 3 C s 135 6.937803 5 C px
134 -6.591979 5 C s 163 -6.423627 6 C s
279 6.447766 10 C s 221 5.728187 8 C s
196 4.987773 7 C s 225 4.840771 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194658D+00
MO Center= 7.7D-01, -6.8D-02, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.001874 9 C s 134 8.437282 5 C s
76 -7.758484 3 C s 139 -7.095014 5 C px
135 -6.119929 5 C px 80 -5.398188 3 C s
51 -5.291098 2 C s 283 4.400370 10 C s
279 4.212992 10 C s 82 -3.744216 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199150D+00
MO Center= 5.7D-01, 4.9D-01, 3.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.492911 10 C s 136 7.848970 5 C py
254 7.829836 9 C s 192 -7.464641 7 C s
138 -7.302955 5 C s 164 7.259417 6 C px
134 -6.957327 5 C s 139 -6.741875 5 C px
80 -6.392956 3 C s 135 -6.211538 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224920D+00
MO Center= 1.1D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.611683 9 C s 80 5.355787 3 C s
225 -4.370003 8 C s 76 -4.336927 3 C s
196 -4.167217 7 C s 136 -3.143829 5 C py
109 3.111209 4 O s 284 2.950719 10 C px
138 2.920248 5 C s 51 -2.769241 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235814D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -4.898034 10 C s 163 4.640063 6 C s
80 -2.298723 3 C s 82 2.217328 3 C py
136 -2.221806 5 C py 81 2.086508 3 C px
221 -2.073700 8 C s 51 2.057952 2 C s
281 -1.968623 10 C py 192 -1.883556 7 C s
Vector 167 Occ=0.000000D+00 E= 1.242914D+00
MO Center= 3.0D-01, 4.6D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.656516 5 C s 163 -13.551624 6 C s
192 13.546506 7 C s 279 -11.320400 10 C s
250 10.634933 9 C s 135 9.379315 5 C px
221 -8.605938 8 C s 281 -7.699840 10 C py
252 6.182037 9 C py 164 -6.036071 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252087D+00
MO Center= 1.6D-01, 2.9D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.047979 6 C s 134 -9.688232 5 C s
167 9.732500 6 C s 51 -7.987274 2 C s
139 -7.978410 5 C px 221 7.505774 8 C s
47 -7.381820 2 C s 168 7.381659 6 C px
80 -6.563010 3 C s 254 6.464221 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263058D+00
MO Center= -5.2D-01, 3.7D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.894686 5 C px 80 6.050537 3 C s
284 4.913253 10 C px 134 -4.772271 5 C s
279 4.762878 10 C s 250 -4.584308 9 C s
254 -4.572269 9 C s 167 -4.465006 6 C s
285 -4.148538 10 C py 255 3.825655 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277279D+00
MO Center= 6.3D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.109271 10 C s 76 -10.838859 3 C s
135 -10.631483 5 C px 51 -8.979825 2 C s
221 7.562687 8 C s 139 -6.920857 5 C px
254 6.625335 9 C s 77 -6.124817 3 C px
82 -5.712736 3 C py 167 5.267723 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289363D+00
MO Center= -7.6D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.296809 10 C s 134 -15.148154 5 C s
250 -12.122799 9 C s 221 9.846666 8 C s
163 9.198714 6 C s 192 -8.954713 7 C s
281 8.096427 10 C py 135 -8.020118 5 C px
196 6.689761 7 C s 251 5.324242 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297220D+00
MO Center= -1.0D+00, 3.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.758912 2 C s 105 -5.758567 4 O s
134 -5.401695 5 C s 51 -4.806984 2 C s
78 4.571928 3 C py 80 3.631341 3 C s
254 -3.181990 9 C s 76 -2.976921 3 C s
192 -2.984480 7 C s 6 -2.811437 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315122D+00
MO Center= 2.0D-01, 2.8D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.724511 2 C s 225 -10.268905 8 C s
47 9.738714 2 C s 279 -6.952731 10 C s
76 -6.318870 3 C s 81 5.935862 3 C px
136 -5.356342 5 C py 80 4.865844 3 C s
78 4.764345 3 C py 254 -4.340375 9 C s
Vector 174 Occ=0.000000D+00 E= 1.315658D+00
MO Center= 5.8D-01, 6.4D-01, 5.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.298616 9 C s 76 10.617246 3 C s
167 -9.106835 6 C s 51 8.745372 2 C s
279 8.625036 10 C s 284 7.679502 10 C px
196 7.532629 7 C s 134 -6.847732 5 C s
138 -6.583663 5 C s 227 6.117669 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335189D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.966384 10 C s 51 3.886268 2 C s
192 -3.832719 7 C s 80 -3.644948 3 C s
283 -3.043473 10 C s 196 -2.876766 7 C s
47 2.834224 2 C s 140 2.830452 5 C py
284 -2.837551 10 C px 168 2.777708 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347467D+00
MO Center= 9.0D-01, 1.2D+00, -4.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.369311 7 C s 279 -10.549823 10 C s
76 8.746598 3 C s 164 -7.835103 6 C px
135 7.731898 5 C px 134 -6.979680 5 C s
225 -6.920811 8 C s 196 -6.673032 7 C s
80 6.495347 3 C s 163 -5.472518 6 C s
Vector 177 Occ=0.000000D+00 E= 1.359104D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.401369 5 C s 250 -8.289169 9 C s
227 6.699146 8 C py 167 -6.298817 6 C s
80 -6.156132 3 C s 197 -5.930400 7 C px
254 5.765629 9 C s 168 -5.621448 6 C px
223 -5.011642 8 C py 138 -4.715245 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365859D+00
MO Center= 5.7D-01, 3.8D-01, 2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.335506 7 C s 227 7.328517 8 C py
279 -7.317132 10 C s 167 -7.148141 6 C s
251 -6.185335 9 C px 255 6.204591 9 C px
168 -5.669653 6 C px 223 -5.650779 8 C py
47 -5.255584 2 C s 105 4.792324 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384443D+00
MO Center= 2.5D-01, 5.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.941777 3 C s 51 -13.181338 2 C s
225 11.880311 8 C s 134 -11.275650 5 C s
135 9.864573 5 C px 168 -9.130128 6 C px
163 -8.800932 6 C s 77 8.118147 3 C px
221 6.333025 8 C s 192 -5.593826 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396484D+00
MO Center= -4.2D-01, 6.1D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.406778 2 C s 82 4.791245 3 C py
250 -4.787145 9 C s 280 4.713079 10 C px
163 4.661753 6 C s 78 4.179572 3 C py
136 -3.965019 5 C py 135 -3.895608 5 C px
221 3.429652 8 C s 134 3.369669 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401791D+00
MO Center= -2.5D-01, 6.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.324172 3 C s 254 6.079877 9 C s
196 -5.834954 7 C s 81 -5.596331 3 C px
51 -5.452804 2 C s 47 5.397698 2 C s
136 -5.412417 5 C py 167 5.259922 6 C s
163 4.484620 6 C s 78 3.964514 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419838D+00
MO Center= 3.8D-01, 8.3D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.974696 2 C s 192 -5.557567 7 C s
134 -5.226793 5 C s 77 3.126927 3 C px
135 2.920100 5 C px 225 2.849656 8 C s
138 2.696485 5 C s 283 -2.556947 10 C s
227 -2.523226 8 C py 254 -2.464056 9 C s
Vector 183 Occ=0.000000D+00 E= 1.439491D+00
MO Center= 1.1D+00, 7.5D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.677115 9 C s 280 -7.422377 10 C px
251 -6.285249 9 C px 196 5.240187 7 C s
279 -5.014066 10 C s 225 -4.679054 8 C s
136 4.073518 5 C py 138 -3.536992 5 C s
168 -3.361820 6 C px 283 3.262983 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456319D+00
MO Center= 6.7D-01, 4.0D-01, -2.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.331470 5 C s 279 -10.383120 10 C s
163 -9.236183 6 C s 105 -8.947676 4 O s
76 8.388930 3 C s 168 -4.981611 6 C px
283 4.841228 10 C s 80 -4.686103 3 C s
280 -4.664990 10 C px 221 4.618387 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464634D+00
MO Center= -4.6D-02, -1.3D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.181640 3 C s 254 -7.834467 9 C s
250 7.463948 9 C s 284 7.264009 10 C px
192 6.234469 7 C s 280 -6.047028 10 C px
225 -5.637626 8 C s 255 5.475551 9 C px
139 5.035739 5 C px 283 5.011319 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470074D+00
MO Center= 1.0D+00, 1.6D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.465229 10 C s 134 -10.503808 5 C s
254 -8.329780 9 C s 225 6.959963 8 C s
80 6.698755 3 C s 139 6.235306 5 C px
163 -6.137839 6 C s 283 -5.388026 10 C s
192 4.923314 7 C s 138 4.717772 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485511D+00
MO Center= 9.9D-01, 5.5D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.869353 10 C s 225 7.285943 8 C s
250 -6.580396 9 C s 134 -6.307122 5 C s
136 5.223652 5 C py 283 -5.053463 10 C s
76 -4.754419 3 C s 256 -4.624089 9 C py
51 4.505502 2 C s 196 -4.320230 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498431D+00
MO Center= 1.1D+00, 1.2D-01, -8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.675973 7 C s 225 -7.493893 8 C s
76 6.830733 3 C s 250 -6.298977 9 C s
284 6.146345 10 C px 51 5.453184 2 C s
105 4.926012 4 O s 77 4.729458 3 C px
279 4.171770 10 C s 254 -4.137241 9 C s
Vector 189 Occ=0.000000D+00 E= 1.505135D+00
MO Center= 9.6D-01, -3.5D-01, -5.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.314177 10 C s 250 -8.673551 9 C s
80 -7.464859 3 C s 134 -7.126452 5 C s
192 7.046938 7 C s 76 6.098392 3 C s
275 -4.743068 10 C s 254 4.522851 9 C s
138 -4.181054 5 C s 47 3.998386 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509424D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.649745 9 C s 192 -7.785470 7 C s
221 -6.232393 8 C s 223 5.314862 8 C py
252 4.203400 9 C py 279 4.189415 10 C s
134 3.395319 5 C s 196 3.145306 7 C s
227 -2.967766 8 C py 283 -2.649572 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516288D+00
MO Center= 1.2D+00, 1.6D-01, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.285250 5 C s 250 -11.001044 9 C s
80 -9.512191 3 C s 139 -8.208371 5 C px
254 8.107032 9 C s 280 7.844212 10 C px
279 6.250399 10 C s 251 6.082611 9 C px
76 -4.780859 3 C s 285 4.612556 10 C py
Vector 192 Occ=0.000000D+00 E= 1.525562D+00
MO Center= 1.3D+00, 5.2D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.371750 9 C s 221 -11.719952 8 C s
163 10.267884 6 C s 252 8.160118 9 C py
136 -7.809291 5 C py 223 7.461743 8 C py
227 -7.097712 8 C py 76 7.016783 3 C s
283 -6.850534 10 C s 255 -6.728459 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545036D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.604839 8 C s 250 6.985614 9 C s
139 6.640101 5 C px 134 -6.332207 5 C s
167 -5.848935 6 C s 51 5.053236 2 C s
221 -4.900148 8 C s 227 3.894808 8 C py
223 -3.699544 8 C py 80 3.675555 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547288D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.388577 5 C s 192 -7.903414 7 C s
80 6.199739 3 C s 163 -6.014117 6 C s
255 5.906251 9 C px 225 -4.739902 8 C s
221 4.678604 8 C s 51 -4.301292 2 C s
283 4.132114 10 C s 222 -3.771554 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561978D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.376651 5 C py 163 -6.867217 6 C s
165 6.335293 6 C py 164 6.240760 6 C px
135 6.186565 5 C px 196 6.126296 7 C s
134 5.959515 5 C s 51 5.828092 2 C s
167 -5.848903 6 C s 105 5.643897 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574841D+00
MO Center= 1.3D+00, 3.5D-01, -6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.848673 10 C s 221 6.812494 8 C s
136 6.549010 5 C py 192 -6.185869 7 C s
250 -5.742021 9 C s 252 -4.456929 9 C py
164 3.826704 6 C px 223 -3.662955 8 C py
281 3.449754 10 C py 255 3.253075 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581069D+00
MO Center= 1.2D+00, 5.4D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.491971 8 C s 80 -9.195498 3 C s
254 7.549274 9 C s 138 -6.903421 5 C s
169 -6.374735 6 C py 196 6.223447 7 C s
192 -5.193978 7 C s 197 -4.925369 7 C px
139 -4.881535 5 C px 285 4.607592 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599522D+00
MO Center= -4.3D-02, -2.1D-01, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.279129 2 C s 283 -7.132077 10 C s
225 6.430230 8 C s 254 -6.453308 9 C s
196 5.982782 7 C s 250 -5.379885 9 C s
136 -5.317944 5 C py 280 5.096676 10 C px
227 -4.881579 8 C py 221 -4.801753 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626702D+00
MO Center= 1.2D-01, 4.4D-01, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.055127 5 C py 279 9.366205 10 C s
163 -8.072402 6 C s 192 7.225058 7 C s
281 6.906446 10 C py 168 -6.616370 6 C px
196 6.493860 7 C s 76 6.271789 3 C s
165 5.266993 6 C py 78 -4.617789 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635654D+00
MO Center= 1.2D+00, 4.6D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.826471 7 C s 134 13.187414 5 C s
279 -11.375216 10 C s 163 -10.616701 6 C s
221 -10.100961 8 C s 250 9.925647 9 C s
47 -6.762493 2 C s 281 -4.838089 10 C py
222 4.528727 8 C px 252 4.432528 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656027D+00
MO Center= 9.1D-02, 5.7D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.077954 8 C s 47 8.894284 2 C s
163 -6.768298 6 C s 168 -6.497527 6 C px
51 -5.688269 2 C s 134 5.201114 5 C s
165 4.882915 6 C py 136 4.772476 5 C py
135 4.052698 5 C px 43 -4.000013 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675640D+00
MO Center= -1.9D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.794110 2 C s 80 -16.639532 3 C s
134 16.369855 5 C s 279 -15.182604 10 C s
254 11.817939 9 C s 76 -11.009580 3 C s
47 9.547505 2 C s 138 -8.458597 5 C s
163 -8.370609 6 C s 284 -7.082229 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688271D+00
MO Center= 1.4D+00, 4.0D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.433321 8 C s 196 -15.727487 7 C s
221 -11.805491 8 C s 138 8.267973 5 C s
192 7.990321 7 C s 283 -7.635492 10 C s
226 -7.170908 8 C px 134 -6.530311 5 C s
250 6.199302 9 C s 284 -5.740338 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695545D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.863580 8 C s 221 -17.433283 8 C s
192 16.224415 7 C s 196 -14.624898 7 C s
250 14.661158 9 C s 279 -12.572992 10 C s
138 11.049129 5 C s 283 -9.881392 10 C s
51 -9.243645 2 C s 163 -9.259017 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704125D+00
MO Center= 1.1D+00, 8.3D-01, 7.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.672840 9 C s 163 18.710587 6 C s
51 18.148349 2 C s 139 14.248676 5 C px
192 -12.336705 7 C s 196 11.645833 7 C s
225 10.926754 8 C s 140 -10.220801 5 C py
283 -9.787138 10 C s 167 -9.527676 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708730D+00
MO Center= 8.2D-01, -5.9D-01, 8.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.410200 7 C s 279 -16.825069 10 C s
51 -14.237068 2 C s 250 12.946979 9 C s
134 9.702279 5 C s 163 -8.471047 6 C s
254 -8.039625 9 C s 140 -7.632951 5 C py
168 -7.008989 6 C px 221 -6.072111 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746638D+00
MO Center= 8.1D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.852105 7 C s 76 7.836437 3 C s
134 -7.871790 5 C s 138 -6.839202 5 C s
47 -6.642224 2 C s 163 6.380885 6 C s
72 -4.317939 3 C s 225 -4.159969 8 C s
80 -4.045148 3 C s 105 4.048671 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779769D+00
MO Center= 6.5D-01, 5.1D-01, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.742094 2 C s 80 4.691582 3 C s
135 4.035271 5 C px 138 3.787394 5 C s
225 3.745995 8 C s 76 3.333928 3 C s
254 -2.801723 9 C s 285 -2.644180 10 C py
51 -2.589059 2 C s 78 2.519773 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815711D+00
MO Center= -7.3D-01, 3.2D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.936264 2 C s 51 -9.849178 2 C s
168 -7.300948 6 C px 135 5.840768 5 C px
77 5.764525 3 C px 80 5.107529 3 C s
134 -4.879802 5 C s 140 -4.694256 5 C py
225 4.598483 8 C s 255 4.535753 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852049D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.961753 6 C px 227 -8.379656 8 C py
167 7.753624 6 C s 197 7.287377 7 C px
134 -6.292385 5 C s 255 -5.782355 9 C px
51 5.259670 2 C s 165 -5.228938 6 C py
140 5.079208 5 C py 136 -5.046398 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870838D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.663244 5 C s 250 7.442813 9 C s
279 -7.204740 10 C s 163 -6.383546 6 C s
281 -5.033310 10 C py 76 -4.512351 3 C s
6 3.723706 1 Cl s 330 3.426591 14 H s
221 -3.050137 8 C s 168 2.775664 6 C px
Vector 212 Occ=0.000000D+00 E= 1.895139D+00
MO Center= 2.0D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.393649 1 Cl s 227 5.925471 8 C py
197 -4.595130 7 C px 283 4.604921 10 C s
255 4.487210 9 C px 47 -3.903121 2 C s
284 3.730514 10 C px 168 -3.693936 6 C px
167 -3.329633 6 C s 169 -3.254591 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919709D+00
MO Center= -7.4D-01, -1.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.130381 1 Cl s 225 -4.401773 8 C s
47 -3.669432 2 C s 22 -3.422494 1 Cl s
37 -3.261550 1 Cl dzz 139 -3.156162 5 C px
32 -3.120641 1 Cl dxx 35 -3.113683 1 Cl dyy
135 -2.843267 5 C px 76 -2.465326 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947570D+00
MO Center= 4.7D-01, 6.8D-01, 2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.466146 6 C s 227 -4.164554 8 C py
197 3.991258 7 C px 284 -3.360644 10 C px
255 -3.287314 9 C px 283 -3.241717 10 C s
340 3.222868 15 H s 51 -3.171084 2 C s
169 3.169305 6 C py 138 2.975607 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970480D+00
MO Center= -5.9D-01, 4.3D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.186980 1 Cl s 279 7.179586 10 C s
250 -4.489513 9 C s 136 4.396206 5 C py
281 2.998675 10 C py 135 -2.791741 5 C px
47 -2.651453 2 C s 35 -2.220957 1 Cl dyy
254 2.217877 9 C s 22 -2.198081 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054027D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.977441 2 C s 6 -6.179126 1 Cl s
43 -4.595352 2 C s 90 3.850939 3 C dxx
105 -3.608853 4 O s 72 2.869653 3 C s
64 -2.789893 2 C dyy 148 -2.718499 5 C dxx
22 2.648413 1 Cl s 66 -2.658488 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127106D+00
MO Center= 2.3D+00, -2.1D-01, -4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.203013 8 C s 223 -4.287151 8 C py
135 4.215602 5 C px 251 -3.942694 9 C px
280 -3.259517 10 C px 136 3.206058 5 C py
279 -3.149564 10 C s 294 3.159288 10 C dxy
252 -3.058096 9 C py 165 2.927347 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151276D+00
MO Center= 2.0D+00, 1.3D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.827720 9 C s 279 -4.847208 10 C s
265 4.302167 9 C dxy 294 3.690460 10 C dxy
51 3.581780 2 C s 236 3.574038 8 C dxy
223 3.033118 8 C py 254 2.409119 9 C s
136 -2.339637 5 C py 196 -2.257551 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188604D+00
MO Center= 6.0D-01, 1.2D+00, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.950285 7 C s 134 -3.172383 5 C s
207 -3.027763 7 C dxy 135 2.859784 5 C px
51 2.780624 2 C s 225 -2.587303 8 C s
151 -2.531221 5 C dyy 164 -2.491879 6 C px
238 -2.096052 8 C dyy 178 -2.046715 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.201027D+00
MO Center= 8.5D-01, 9.2D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.284368 8 C dyy 265 -4.648841 9 C dxy
207 4.019850 7 C dxy 279 4.028473 10 C s
178 3.934327 6 C dxy 294 -3.741572 10 C dxy
136 3.431420 5 C py 206 -3.285946 7 C dxx
130 -3.201887 5 C s 47 -3.082449 2 C s
Vector 221 Occ=0.000000D+00 E= 2.239977D+00
MO Center= 3.0D-01, 7.1D-01, 7.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.689515 3 C s 275 -5.385342 10 C s
134 -5.042780 5 C s 151 4.723365 5 C dyy
177 -4.513775 6 C dxx 149 -4.150479 5 C dxy
130 4.117350 5 C s 296 -3.593986 10 C dyy
196 -3.549096 7 C s 188 3.410448 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295215D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.685511 16 H s 149 4.288997 5 C dxy
91 4.013807 3 C dxy 246 4.021164 9 C s
293 -3.913179 10 C dxx 296 -3.928956 10 C dyy
76 3.581129 3 C s 148 3.558483 5 C dxx
275 -3.536268 10 C s 267 3.418909 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396587D+00
MO Center= 3.2D-01, 3.3D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.322145 10 C dxy 350 -6.328464 16 H s
178 -5.027787 6 C dxy 148 -4.947540 5 C dxx
254 -4.721584 9 C s 296 4.637402 10 C dyy
284 4.498375 10 C px 320 -4.163077 13 H s
225 -4.037283 8 C s 151 3.983050 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423592D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.651419 9 C s 51 -2.165965 2 C s
196 2.130405 7 C s 320 1.835887 13 H s
330 -1.828559 14 H s 235 1.813184 8 C dxx
77 -1.663000 3 C px 148 1.663598 5 C dxx
17 1.644629 1 Cl py 178 1.586692 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455822D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.424572 7 C s 225 -2.294765 8 C s
140 -2.194984 5 C py 47 2.167484 2 C s
284 2.104875 10 C px 255 2.078059 9 C px
178 -1.875404 6 C dxy 283 1.797254 10 C s
51 -1.734636 2 C s 320 -1.717141 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471481D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.670627 15 H s 265 10.042318 9 C dxy
350 -8.547768 16 H s 294 8.209294 10 C dxy
267 -7.933236 9 C dyy 250 6.784499 9 C s
296 6.730292 10 C dyy 330 -6.518405 14 H s
235 6.295220 8 C dxx 246 -6.195020 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517068D+00
MO Center= -2.2D+00, -1.5D+00, -4.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.499209 3 C s 51 5.378503 2 C s
134 3.928159 5 C s 225 -2.957411 8 C s
81 2.458306 3 C px 47 2.198948 2 C s
168 2.078159 6 C px 82 2.060544 3 C py
196 -1.698036 7 C s 139 1.619699 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552533D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.731220 3 C s 284 6.471862 10 C px
283 4.438552 10 C s 225 -4.412694 8 C s
254 -4.392170 9 C s 168 -4.243979 6 C px
279 4.061174 10 C s 255 4.024259 9 C px
196 3.758775 7 C s 47 -3.681078 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564581D+00
MO Center= -2.1D+00, -1.6D+00, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.897878 2 C s 50 -1.721708 2 C pz
151 1.477709 5 C dyy 265 1.396731 9 C dxy
294 1.285282 10 C dxy 16 -1.248698 1 Cl px
105 1.224065 4 O s 78 1.205078 3 C py
17 -1.162941 1 Cl py 93 -1.161587 3 C dyy
Vector 230 Occ=0.000000D+00 E= 2.636139D+00
MO Center= -1.6D+00, -4.9D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.374377 2 C s 149 -3.706964 5 C dxy
250 -3.212099 9 C s 196 -3.161143 7 C s
91 -3.091714 3 C dxy 81 2.996818 3 C px
82 2.960152 3 C py 134 2.491369 5 C s
296 -2.497258 10 C dyy 279 2.381266 10 C s
Vector 231 Occ=0.000000D+00 E= 2.647502D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.715849 3 C s 51 -3.978886 2 C s
284 3.941951 10 C px 105 3.829071 4 O s
254 -3.818116 9 C s 255 3.512423 9 C px
285 -3.099946 10 C py 227 2.663890 8 C py
283 2.662273 10 C s 78 -2.577465 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675256D+00
MO Center= -1.5D+00, -3.6D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.129459 10 C s 196 4.243654 7 C s
149 -3.994460 5 C dxy 91 -3.573132 3 C dxy
51 3.552505 2 C s 138 -3.469673 5 C s
296 -3.358193 10 C dyy 250 -3.296271 9 C s
350 3.289468 16 H s 275 -3.246391 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732341D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604689 4 O s 78 -5.643389 3 C py
107 -4.474128 4 O py 47 -4.394380 2 C s
134 -4.393052 5 C s 51 -3.962868 2 C s
91 3.669167 3 C dxy 109 3.613797 4 O s
77 3.360519 3 C px 72 -3.144123 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801644D+00
MO Center= -1.1D+00, -8.5D-01, 8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.012562 1 Cl s 105 -3.236771 4 O s
225 2.762722 8 C s 51 -2.727998 2 C s
134 2.560952 5 C s 196 -2.046572 7 C s
279 -1.613669 10 C s 78 1.571212 3 C py
22 1.495139 1 Cl s 138 1.440489 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819296D+00
MO Center= 8.9D-01, -6.1D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.137719 2 C s 6 3.115330 1 Cl s
80 2.597069 3 C s 138 2.180649 5 C s
250 2.057750 9 C s 139 1.999739 5 C px
47 -1.922628 2 C s 254 -1.864879 9 C s
196 -1.743439 7 C s 279 -1.638067 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916623D+00
MO Center= -1.9D-01, -3.9D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.991977 3 C s 47 3.057631 2 C s
300 -2.841348 11 H s 196 -2.670959 7 C s
285 -2.546145 10 C py 76 -2.283270 3 C s
256 2.188120 9 C py 284 2.050271 10 C px
51 -1.868289 2 C s 255 1.864479 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964956D+00
MO Center= 2.2D+00, 2.3D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.145978 8 C pz 279 0.970908 10 C s
216 -0.876455 8 C pz 196 -0.855584 7 C s
352 -0.853970 16 H s 302 0.840269 11 H s
76 -0.819852 3 C s 278 -0.764343 10 C pz
135 -0.746142 5 C px 168 0.704350 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972413D+00
MO Center= 1.9D+00, 5.6D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.381883 2 C s 139 2.655600 5 C px
254 -2.501501 9 C s 82 2.081229 3 C py
81 1.728797 3 C px 279 -1.687071 10 C s
283 -1.653502 10 C s 135 1.394033 5 C px
83 -1.358865 3 C pz 227 -1.311797 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986546D+00
MO Center= -2.2D-01, -3.8D-01, 5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.219587 9 C s 51 4.093661 2 C s
310 3.947789 12 H s 80 -3.429867 3 C s
340 3.322898 15 H s 134 2.684117 5 C s
77 -2.542682 3 C px 284 -2.222541 10 C px
48 2.127614 2 C px 135 -2.101880 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011721D+00
MO Center= 1.8D+00, 6.6D-02, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.852090 2 C s 254 -3.741361 9 C s
340 -3.140909 15 H s 330 -2.607950 14 H s
310 2.469207 12 H s 196 2.386104 7 C s
139 2.325308 5 C px 250 -2.030585 9 C s
252 -1.989991 9 C py 167 -1.725538 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034712D+00
MO Center= 6.8D-01, 2.4D-01, 9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.987609 2 C s 310 -2.517422 12 H s
81 1.955495 3 C px 139 1.600460 5 C px
163 1.543295 6 C s 43 1.402260 2 C s
135 -1.398429 5 C px 168 1.368304 6 C px
254 -1.204897 9 C s 83 -1.189310 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060707D+00
MO Center= 1.1D-01, -1.9D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.179024 2 C s 300 -3.881103 11 H s
76 -3.263662 3 C s 78 2.555565 3 C py
163 2.393444 6 C s 135 -2.127680 5 C px
48 1.811574 2 C px 350 1.762695 16 H s
136 -1.479772 5 C py 77 -1.433944 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091933D+00
MO Center= -9.2D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.644131 2 C s 279 2.472360 10 C s
47 -2.294628 2 C s 196 -2.075849 7 C s
134 -1.870934 5 C s 76 1.744828 3 C s
250 -1.742664 9 C s 78 -1.611552 3 C py
310 1.522659 12 H s 254 1.185977 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134563D+00
MO Center= 6.7D-01, 9.7D-01, 1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.835748 13 H s 350 -4.185328 16 H s
163 3.891469 6 C s 281 -3.335034 10 C py
159 -3.228561 6 C s 279 -3.122741 10 C s
196 3.056860 7 C s 250 3.048403 9 C s
165 -2.741892 6 C py 192 -2.521610 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149861D+00
MO Center= 1.4D+00, 5.1D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.604265 5 C s 330 3.618207 14 H s
225 3.376294 8 C s 283 -3.186520 10 C s
51 3.154023 2 C s 76 -3.010272 3 C s
222 -2.998841 8 C px 163 -2.590671 6 C s
47 2.575721 2 C s 221 2.347898 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196140D+00
MO Center= 1.2D+00, 8.5D-03, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.068238 2 C s 167 -3.874711 6 C s
135 3.720404 5 C px 47 3.573765 2 C s
221 3.482127 8 C s 254 -3.440471 9 C s
139 3.402679 5 C px 196 3.203206 7 C s
279 -3.202036 10 C s 168 -3.078919 6 C px
Vector 247 Occ=0.000000D+00 E= 3.228359D+00
MO Center= 4.6D-01, 3.1D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.584482 3 C s 225 2.477868 8 C s
284 -2.426467 10 C px 167 1.879033 6 C s
81 -1.841474 3 C px 283 -1.786606 10 C s
149 1.647852 5 C dxy 227 -1.591598 8 C py
255 -1.525912 9 C px 80 -1.510439 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248071D+00
MO Center= 1.2D+00, 2.4D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.993437 2 C s 47 1.817049 2 C s
300 -1.633212 11 H s 284 -1.471004 10 C px
221 1.447425 8 C s 196 -1.405446 7 C s
168 1.244207 6 C px 80 -1.169259 3 C s
197 1.069968 7 C px 222 -0.997871 8 C px
Vector 249 Occ=0.000000D+00 E= 3.271123D+00
MO Center= 6.8D-01, 6.3D-01, 6.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.513697 6 C s 168 3.193718 6 C px
196 -3.074222 7 C s 254 2.908015 9 C s
105 -2.647278 4 O s 284 -2.595593 10 C px
140 2.327918 5 C py 350 -2.123075 16 H s
296 1.920105 10 C dyy 255 -1.879894 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279890D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.299026 6 C px 196 -2.173829 7 C s
51 1.787391 2 C s 254 1.576968 9 C s
140 1.322232 5 C py 167 1.273716 6 C s
284 -1.181436 10 C px 197 1.157341 7 C px
300 -1.061482 11 H s 255 -1.036631 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303442D+00
MO Center= 4.5D-02, 7.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.379568 4 O s 80 2.710205 3 C s
167 -2.676027 6 C s 279 2.425245 10 C s
254 -2.412943 9 C s 140 -2.304038 5 C py
168 -2.281519 6 C px 221 2.208001 8 C s
109 -2.049944 4 O s 250 -2.006210 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336441D+00
MO Center= -4.4D-01, -1.4D-01, 5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.743541 2 C s 310 2.686729 12 H s
51 2.656168 2 C s 48 2.283740 2 C px
225 2.183296 8 C s 139 2.132791 5 C px
167 -2.004987 6 C s 300 -1.703913 11 H s
254 -1.610997 9 C s 82 1.597691 3 C py
Vector 253 Occ=0.000000D+00 E= 3.340098D+00
MO Center= 2.4D-01, 3.8D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.080911 4 O s 80 5.734994 3 C s
134 -3.262786 5 C s 284 3.006286 10 C px
254 -2.757310 9 C s 250 2.710596 9 C s
225 -2.673242 8 C s 47 -2.529877 2 C s
78 -2.242220 3 C py 255 2.190403 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364758D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.327535 4 O s 51 4.470238 2 C s
134 3.843361 5 C s 279 -3.672471 10 C s
80 3.405576 3 C s 221 -2.973453 8 C s
163 -2.437452 6 C s 252 2.407168 9 C py
250 2.356370 9 C s 281 -2.288799 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383790D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.801589 5 C s 221 -6.566221 8 C s
279 -6.308117 10 C s 250 6.044132 9 C s
225 4.806460 8 C s 163 -4.673265 6 C s
281 -4.155750 10 C py 252 3.633583 9 C py
283 -3.279332 10 C s 135 3.134782 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419380D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.406814 9 C s 105 -3.238344 4 O s
320 2.304768 13 H s 47 2.233723 2 C s
164 2.205569 6 C px 78 2.140784 3 C py
280 -2.009148 10 C px 279 -1.892431 10 C s
300 -1.891189 11 H s 169 -1.759381 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437603D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.561729 5 C s 300 -3.156816 11 H s
47 -2.951397 2 C s 43 2.490419 2 C s
225 2.228185 8 C s 51 -2.066056 2 C s
62 -1.916819 2 C dxy 105 -1.897327 4 O s
281 -1.721912 10 C py 283 -1.721403 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462749D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.147752 9 C s 76 -2.323016 3 C s
80 -1.831279 3 C s 134 1.831161 5 C s
283 -1.540226 10 C s 285 1.444134 10 C py
139 -1.367094 5 C px 256 -1.290531 9 C py
246 -1.278844 9 C s 284 -1.223799 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467597D+00
MO Center= 1.8D+00, 1.5D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.482848 9 C s 196 2.178222 7 C s
139 -1.894309 5 C px 80 -1.833302 3 C s
135 -1.776077 5 C px 246 -1.741791 9 C s
138 -1.707365 5 C s 136 1.526758 5 C py
330 -1.398457 14 H s 76 -1.382544 3 C s
Vector 260 Occ=0.000000D+00 E= 3.483990D+00
MO Center= 1.1D+00, 2.0D-01, -3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.914661 5 C px 255 1.837700 9 C px
167 -1.618813 6 C s 139 1.563621 5 C px
226 -1.528372 8 C px 196 -1.466287 7 C s
264 1.370482 9 C dxx 80 1.356359 3 C s
281 -1.354014 10 C py 227 1.303222 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489904D+00
MO Center= 1.1D+00, 4.6D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.689796 8 C s 51 2.359571 2 C s
134 -2.358671 5 C s 105 -1.743752 4 O s
225 -1.642622 8 C s 340 -1.484874 15 H s
47 1.355591 2 C s 78 1.221833 3 C py
279 1.162179 10 C s 22 -1.058394 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499608D+00
MO Center= -6.7D-01, -5.0D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.086153 5 C s 250 3.390754 9 C s
51 -3.335387 2 C s 76 2.551067 3 C s
105 -2.480441 4 O s 135 2.431066 5 C px
225 2.428174 8 C s 163 -2.393641 6 C s
279 -2.251417 10 C s 281 -2.147601 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510047D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.128958 9 C s 51 2.292517 2 C s
47 2.133757 2 C s 76 -2.002795 3 C s
251 -1.644645 9 C px 330 -1.558112 14 H s
80 -1.539796 3 C s 164 1.449792 6 C px
246 -1.448842 9 C s 222 1.372679 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541644D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.204058 9 C s 163 -2.443937 6 C s
76 2.431772 3 C s 80 -2.386032 3 C s
225 2.094925 8 C s 284 -1.971878 10 C px
105 -1.913785 4 O s 279 -1.811030 10 C s
280 -1.550781 10 C px 136 1.272060 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558732D+00
MO Center= 1.2D+00, 4.2D-01, -8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.633492 6 C s 250 -3.917829 9 C s
279 3.502366 10 C s 138 -2.856595 5 C s
281 2.530241 10 C py 225 -2.399189 8 C s
135 -2.228658 5 C px 192 -2.053960 7 C s
196 1.951508 7 C s 254 1.858571 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561371D+00
MO Center= 6.0D-01, 2.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.294412 5 C s 279 -2.180133 10 C s
80 2.149541 3 C s 78 2.137475 3 C py
76 -2.103129 3 C s 281 -1.979622 10 C py
136 -1.855784 5 C py 254 -1.598295 9 C s
285 -1.532731 10 C py 47 1.442240 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586894D+00
MO Center= 1.2D-01, 3.4D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.025138 5 C s 51 2.588283 2 C s
78 2.120871 3 C py 136 -1.728209 5 C py
275 -1.695418 10 C s 192 -1.581294 7 C s
76 -1.336782 3 C s 350 1.339041 16 H s
296 -1.324144 10 C dyy 62 1.282618 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599179D+00
MO Center= 1.0D+00, 1.2D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.874743 8 C s 134 3.702585 5 C s
221 -3.557625 8 C s 279 3.563214 10 C s
192 -2.672243 7 C s 256 2.662943 9 C py
252 2.279447 9 C py 149 -2.094173 5 C dxy
285 -2.024229 10 C py 164 1.910693 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619981D+00
MO Center= 9.0D-01, 2.2D-01, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.467003 10 C s 134 -5.773324 5 C s
250 -4.941949 9 C s 275 -3.281579 10 C s
281 3.236638 10 C py 221 3.003940 8 C s
136 2.629964 5 C py 252 -2.476050 9 C py
340 -2.266889 15 H s 246 2.143466 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647638D+00
MO Center= 1.2D+00, 4.6D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.092493 3 C s 221 6.014798 8 C s
192 -4.858147 7 C s 168 -4.072519 6 C px
254 -3.994182 9 C s 340 -3.533243 15 H s
135 3.458097 5 C px 252 -3.414243 9 C py
136 3.383653 5 C py 139 3.092369 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659254D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.520872 2 C s 250 -1.415725 9 C s
79 -1.332492 3 C pz 94 1.303121 3 C dyz
167 -1.306283 6 C s 49 1.237252 2 C py
310 -1.189639 12 H s 284 1.158455 10 C px
81 1.149217 3 C px 64 1.136459 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663945D+00
MO Center= 4.5D-01, 3.1D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.512387 10 C s 134 -4.150932 5 C s
250 -3.826487 9 C s 105 3.372507 4 O s
221 3.384172 8 C s 136 3.002386 5 C py
192 -2.878640 7 C s 254 -2.877020 9 C s
78 -2.579585 3 C py 139 2.379010 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671386D+00
MO Center= -2.8D-01, -2.6D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.734664 9 C s 47 -5.879822 2 C s
279 -5.345605 10 C s 221 -4.237047 8 C s
51 4.175801 2 C s 192 4.129574 7 C s
80 -3.586875 3 C s 134 3.574724 5 C s
254 3.063780 9 C s 196 -2.888654 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678144D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.409795 9 C s 134 -5.300774 5 C s
80 5.032179 3 C s 139 4.185858 5 C px
138 3.324840 5 C s 225 3.230451 8 C s
163 2.783045 6 C s 192 -2.606853 7 C s
283 -2.576329 10 C s 265 2.084039 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.694851D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.198929 3 C s 250 5.135079 9 C s
279 -4.186762 10 C s 135 4.073412 5 C px
221 -3.405155 8 C s 163 -3.002084 6 C s
51 -2.750820 2 C s 280 -2.753309 10 C px
251 -2.094881 9 C px 77 1.810888 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731123D+00
MO Center= 1.5D+00, 7.3D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.118562 10 C s 47 -3.682798 2 C s
80 -2.996470 3 C s 136 2.975327 5 C py
78 -2.570541 3 C py 134 -2.438046 5 C s
138 -2.444827 5 C s 192 -2.311096 7 C s
135 -1.827843 5 C px 281 1.819449 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735049D+00
MO Center= 1.0D+00, 5.5D-02, 8.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.461339 10 C s 136 5.064268 5 C py
134 -3.680820 5 C s 78 -3.323379 3 C py
105 2.879616 4 O s 47 -2.610948 2 C s
149 -2.318884 5 C dxy 163 -2.293022 6 C s
294 -1.697757 10 C dxy 91 -1.606642 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750911D+00
MO Center= 1.1D+00, 2.1D-01, -2.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -1.653103 9 C s 136 -1.542806 5 C py
80 1.513556 3 C s 279 -1.509765 10 C s
134 -1.495249 5 C s 310 1.473328 12 H s
139 1.386611 5 C px 44 1.195978 2 C px
300 -1.086052 11 H s 340 -1.035226 15 H s
Vector 279 Occ=0.000000D+00 E= 3.769708D+00
MO Center= 4.1D-01, 1.3D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.073964 10 C s 250 -4.626399 9 C s
51 4.147685 2 C s 192 -4.166633 7 C s
136 3.469458 5 C py 138 -3.459265 5 C s
135 -3.168175 5 C px 196 3.007834 7 C s
80 -2.838399 3 C s 281 2.749571 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774070D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.985941 6 C s 192 -3.194861 7 C s
136 -2.243185 5 C py 221 1.946712 8 C s
134 -1.691159 5 C s 94 -1.308868 3 C dyz
250 -1.282686 9 C s 76 1.236071 3 C s
51 1.203184 2 C s 279 -1.129536 10 C s
Vector 281 Occ=0.000000D+00 E= 3.806259D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.532475 7 C s 254 -3.657250 9 C s
196 3.019541 7 C s 221 -2.445921 8 C s
77 -2.350183 3 C px 163 -2.237764 6 C s
267 2.081771 9 C dyy 340 -2.086182 15 H s
227 -1.940253 8 C py 135 -1.912725 5 C px
Vector 282 Occ=0.000000D+00 E= 3.818448D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.313168 7 C s 221 -4.109694 8 C s
279 -3.413791 10 C s 227 -2.924967 8 C py
250 2.928351 9 C s 136 -2.546165 5 C py
255 -2.533504 9 C px 196 2.453737 7 C s
76 -2.411816 3 C s 222 2.338910 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825837D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.442087 6 C s 192 -7.224959 7 C s
250 -5.836174 9 C s 134 -5.644313 5 C s
221 4.804266 8 C s 136 -4.177822 5 C py
279 3.586550 10 C s 165 -3.398923 6 C py
135 -3.375422 5 C px 254 2.759708 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848238D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.926050 5 C s 192 6.657302 7 C s
221 -5.412930 8 C s 163 -5.126925 6 C s
227 3.685256 8 C py 279 -3.619774 10 C s
194 -3.073981 7 C py 223 -2.995561 8 C py
281 -2.994772 10 C py 168 -2.692937 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868896D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.281697 7 C s 163 -9.365774 6 C s
279 -9.354048 10 C s 221 -8.417906 8 C s
134 8.033299 5 C s 250 7.192284 9 C s
135 6.065870 5 C px 281 -4.327107 10 C py
194 -3.615494 7 C py 222 3.283773 8 C px
Vector 286 Occ=0.000000D+00 E= 3.875205D+00
MO Center= 2.8D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.618748 7 C s 279 -8.274071 10 C s
51 7.328405 2 C s 250 6.722306 9 C s
225 -5.545607 8 C s 221 -5.431919 8 C s
163 -5.072744 6 C s 134 4.359579 5 C s
135 3.951790 5 C px 164 -3.369420 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915774D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.474940 3 C s 221 -4.484870 8 C s
135 4.159696 5 C px 254 -3.913550 9 C s
192 3.725377 7 C s 250 3.506694 9 C s
163 -3.071851 6 C s 279 -2.968827 10 C s
275 2.929052 10 C s 77 2.849014 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928291D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.609367 8 C s 163 -3.461935 6 C s
135 3.406867 5 C px 196 3.006683 7 C s
51 2.969116 2 C s 192 2.950705 7 C s
254 -2.805628 9 C s 76 2.734767 3 C s
279 -2.732086 10 C s 250 2.578818 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950907D+00
MO Center= 9.7D-01, 5.4D-01, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.127611 7 C s 163 -4.072410 6 C s
192 3.020464 7 C s 254 -3.026860 9 C s
76 2.699259 3 C s 47 -2.401744 2 C s
225 -2.160699 8 C s 236 -2.125925 8 C dxy
340 2.037767 15 H s 105 2.005530 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000796D+00
MO Center= 6.5D-01, 3.5D-01, 5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.627960 10 C dyy 350 -4.168445 16 H s
135 -3.763091 5 C px 149 3.201524 5 C dxy
225 -3.133191 8 C s 51 -3.031656 2 C s
340 2.811511 15 H s 265 2.685361 9 C dxy
91 2.667596 3 C dxy 267 -2.454834 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019654D+00
MO Center= 9.5D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.979611 8 C s 196 3.980479 7 C s
265 3.997116 9 C dxy 168 -3.952730 6 C px
279 -3.751332 10 C s 294 3.719557 10 C dxy
135 3.551755 5 C px 350 -3.547549 16 H s
340 3.306029 15 H s 134 2.913256 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056258D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.405935 3 C px 105 2.251633 4 O s
254 -2.219442 9 C s 167 -2.030541 6 C s
80 1.999756 3 C s 139 1.980415 5 C px
135 1.957841 5 C px 255 1.576996 9 C px
284 1.577895 10 C px 81 1.457833 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102699D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.818314 3 C s 192 2.963560 7 C s
294 -2.802290 10 C dxy 265 -2.171294 9 C dxy
51 -1.861897 2 C s 138 1.816016 5 C s
284 1.820022 10 C px 151 -1.798245 5 C dyy
163 -1.785145 6 C s 254 -1.783925 9 C s
Vector 294 Occ=0.000000D+00 E= 4.117034D+00
MO Center= 1.1D+00, 2.2D-02, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.313881 9 C dxy 196 3.146711 7 C s
168 -2.552077 6 C px 254 -2.492130 9 C s
294 2.502316 10 C dxy 167 -2.293821 6 C s
284 2.155196 10 C px 178 -2.055412 6 C dxy
340 1.876305 15 H s 140 -1.847802 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124823D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.451791 8 C py 168 -3.916285 6 C px
283 3.928486 10 C s 136 3.673192 5 C py
294 -3.542567 10 C dxy 149 3.330118 5 C dxy
197 -3.291865 7 C px 255 3.282746 9 C px
284 3.066180 10 C px 51 -3.039398 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149892D+00
MO Center= 6.6D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.446519 9 C s 80 3.358726 3 C s
134 -2.987108 5 C s 76 2.825739 3 C s
51 -2.681252 2 C s 138 1.608766 5 C s
77 1.576630 3 C px 265 1.473218 9 C dxy
140 -1.435114 5 C py 284 1.370102 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158842D+00
MO Center= 2.0D+00, -4.1D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.785757 3 C s 76 1.723129 3 C s
254 -1.528175 9 C s 250 1.258589 9 C s
192 1.237169 7 C s 134 -1.193374 5 C s
51 -1.170947 2 C s 284 1.051702 10 C px
225 -1.012022 8 C s 163 -0.791993 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170939D+00
MO Center= 1.0D+00, 1.8D+00, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.893479 3 C s 254 -1.828304 9 C s
192 1.335008 7 C s 76 1.318187 3 C s
168 -1.321374 6 C px 221 -1.305740 8 C s
51 -1.270549 2 C s 139 1.254330 5 C px
135 1.072160 5 C px 225 1.070972 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190296D+00
MO Center= -5.2D-01, -9.9D-02, 7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.683477 5 C s 279 -5.778160 10 C s
51 4.559653 2 C s 76 -3.864231 3 C s
163 -2.623334 6 C s 281 -2.328468 10 C py
275 2.265624 10 C s 192 2.181854 7 C s
130 -2.057595 5 C s 221 -1.765779 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222426D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.427397 5 C s 279 -3.376837 10 C s
76 -2.610616 3 C s 192 2.353742 7 C s
275 1.893937 10 C s 130 -1.765165 5 C s
221 -1.719807 8 C s 91 1.601605 3 C dxy
250 1.584378 9 C s 136 -1.440978 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235109D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.880728 2 C s 196 -3.739653 7 C s
221 -3.726532 8 C s 330 -3.624188 14 H s
235 3.515398 8 C dxx 217 3.162898 8 C s
149 -2.494646 5 C dxy 279 2.490494 10 C s
225 2.182348 8 C s 267 -2.047918 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.246010D+00
MO Center= 6.6D-01, -9.7D-02, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.121270 8 C s 192 4.813216 7 C s
250 4.304687 9 C s 225 3.730303 8 C s
340 3.599540 15 H s 246 -3.469177 9 C s
267 -3.126829 9 C dyy 51 -3.007867 2 C s
279 -2.820337 10 C s 217 2.500262 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249000D+00
MO Center= 1.1D+00, 4.9D-01, -3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.524440 6 C s 149 3.247671 5 C dxy
254 -2.915002 9 C s 265 -2.607353 9 C dxy
178 2.582995 6 C dxy 80 2.505234 3 C s
320 2.497137 13 H s 134 -2.441947 5 C s
136 -2.453342 5 C py 250 -2.193908 9 C s
Vector 304 Occ=0.000000D+00 E= 4.272871D+00
MO Center= 7.0D-01, 8.0D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.453455 13 H s 163 3.081773 6 C s
180 -2.723794 6 C dyy 159 -2.655117 6 C s
148 2.542473 5 C dxx 51 2.468941 2 C s
76 -2.481236 3 C s 178 2.433637 6 C dxy
47 2.406825 2 C s 265 2.204588 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291048D+00
MO Center= 9.0D-01, 1.7D-01, 5.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.491560 10 C s 134 8.002204 5 C s
250 6.062806 9 C s 163 -3.657856 6 C s
51 -3.605034 2 C s 130 -3.346480 5 C s
139 -2.950587 5 C px 296 2.805566 10 C dyy
148 -2.752389 5 C dxx 221 -2.612997 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332262D+00
MO Center= -9.6D-02, -5.2D-01, 6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.345070 10 C s 250 -3.925614 9 C s
47 2.705737 2 C s 221 2.608819 8 C s
51 2.554366 2 C s 254 2.461186 9 C s
275 -2.170475 10 C s 296 -2.126136 10 C dyy
192 -2.077823 7 C s 225 -2.079969 8 C s
Vector 307 Occ=0.000000D+00 E= 4.350336D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.051377 9 C s 279 -5.900691 10 C s
192 3.578808 7 C s 196 -3.392722 7 C s
148 3.219391 5 C dxx 221 -2.875148 8 C s
164 -2.804476 6 C px 320 2.544747 13 H s
168 2.510390 6 C px 251 -2.491871 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368014D+00
MO Center= 9.8D-01, 1.9D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.497360 8 C s 250 6.034842 9 C s
279 -5.061380 10 C s 196 -4.860748 7 C s
350 -4.680754 16 H s 192 4.650264 7 C s
275 4.194296 10 C s 296 3.851234 10 C dyy
159 3.688323 6 C s 246 -3.690986 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423170D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.454674 8 C s 250 -4.797220 9 C s
223 -4.520617 8 C py 252 -4.216576 9 C py
283 3.053077 10 C s 225 -2.967761 8 C s
227 2.980492 8 C py 265 2.972951 9 C dxy
281 2.939059 10 C py 255 2.879842 9 C px
Vector 310 Occ=0.000000D+00 E= 4.486906D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.695638 9 C s 196 3.596449 7 C s
246 -3.366847 9 C s 238 2.824992 8 C dyy
275 2.828632 10 C s 264 -2.704770 9 C dxx
134 -2.644559 5 C s 254 -2.606602 9 C s
280 -2.518755 10 C px 217 2.315208 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520297D+00
MO Center= 1.4D+00, 5.1D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.162683 5 C py 280 -6.032273 10 C px
223 -4.987673 8 C py 227 4.959673 8 C py
163 -4.629550 6 C s 164 4.368653 6 C px
251 -4.325517 9 C px 168 -4.292854 6 C px
165 4.230668 6 C py 197 -3.855414 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547676D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.486414 10 C dxy 350 -6.483401 16 H s
265 5.940581 9 C dxy 340 5.794181 15 H s
196 -5.009572 7 C s 279 4.905058 10 C s
254 4.507113 9 C s 296 4.421741 10 C dyy
192 4.275546 7 C s 250 -3.622677 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627794D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.095648 5 C s 151 -5.568707 5 C dyy
340 5.215156 15 H s 246 -4.508782 9 C s
163 -4.268380 6 C s 267 -4.178932 9 C dyy
130 -4.138864 5 C s 275 4.060108 10 C s
178 3.982406 6 C dxy 293 3.905751 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709187D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.699926 1 Cl s 51 -6.474115 2 C s
5 6.142511 1 Cl s 32 -4.393476 1 Cl dxx
35 -4.356076 1 Cl dyy 37 -4.342062 1 Cl dzz
4 -3.590233 1 Cl s 26 -3.051133 1 Cl dxx
29 -3.058000 1 Cl dyy 31 -3.055436 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716822D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.530612 3 C s 51 4.834033 2 C s
80 -4.643279 3 C s 178 3.981609 6 C dxy
320 3.900379 13 H s 330 -3.896288 14 H s
254 3.787776 9 C s 163 -3.768691 6 C s
148 3.742310 5 C dxx 225 -3.416358 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841899D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.355655 5 C px 250 3.195066 9 C s
80 2.897296 3 C s 320 2.718989 13 H s
138 2.688881 5 C s 178 2.610677 6 C dxy
163 -2.262593 6 C s 254 -2.240536 9 C s
196 -1.905496 7 C s 225 1.799768 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864936D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.931839 2 C s 279 2.866102 10 C s
294 2.471833 10 C dxy 350 -2.368774 16 H s
167 -2.316287 6 C s 192 -2.179614 7 C s
330 2.141133 14 H s 163 1.996924 6 C s
22 -1.925032 1 Cl s 81 1.779817 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989810D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.713274 2 C s 134 -3.182935 5 C s
139 2.597025 5 C px 178 -2.599685 6 C dxy
151 2.441331 5 C dyy 254 -2.164611 9 C s
167 -2.062203 6 C s 225 2.051352 8 C s
279 1.968176 10 C s 221 1.855271 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111655D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.928394 5 C s 80 3.822100 3 C s
139 3.602315 5 C px 225 3.383206 8 C s
196 -3.280646 7 C s 254 -2.411500 9 C s
51 -2.125072 2 C s 131 -1.909127 5 C px
285 -1.584406 10 C py 169 1.432458 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210584D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.329720 3 C pz 139 1.328080 5 C px
51 1.234138 2 C s 91 1.178603 3 C dxy
80 1.159430 3 C s 53 1.095289 2 C py
81 1.060649 3 C px 104 1.040805 4 O pz
57 0.928564 2 C dxz 255 0.922086 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227093D+00
MO Center= 7.0D-01, 1.5D+00, -8.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.654297 8 C s 168 2.523811 6 C px
254 2.253408 9 C s 140 1.899317 5 C py
226 1.802497 8 C px 167 1.731033 6 C s
189 -1.365387 7 C px 80 -1.326236 3 C s
322 1.294696 13 H s 196 -1.194691 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242994D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.897986 5 C dxy 267 1.801680 9 C dyy
350 1.579361 16 H s 161 1.457545 6 C py
217 -1.432252 8 C s 132 1.410055 5 C py
218 1.365561 8 C px 246 1.353837 9 C s
277 1.356303 10 C py 294 -1.321539 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263177D+00
MO Center= -7.1D-01, 7.3D-01, 5.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.045908 2 C s 225 1.795208 8 C s
283 -1.577698 10 C s 149 -1.327491 5 C dxy
80 -1.313331 3 C s 280 1.293749 10 C px
250 -1.239488 9 C s 91 -1.211126 3 C dxy
136 -1.178897 5 C py 52 1.116499 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321708D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.270713 9 C dxy 294 3.232044 10 C dxy
296 2.836341 10 C dyy 340 2.657599 15 H s
350 -2.654985 16 H s 267 -2.527860 9 C dyy
246 -2.401975 9 C s 275 2.351412 10 C s
76 -2.090780 3 C s 196 -2.043350 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375590D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.808535 5 C dxy 276 -2.424188 10 C px
227 2.370860 8 C py 51 -2.314782 2 C s
219 -2.183698 8 C py 247 -2.183609 9 C px
132 2.116267 5 C py 283 2.082372 10 C s
236 1.966563 8 C dxy 255 1.840251 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552360D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.634098 5 C dxy 47 -3.226522 2 C s
135 -3.072977 5 C px 77 -2.937016 3 C px
167 -2.531837 6 C s 51 2.152027 2 C s
196 2.080284 7 C s 138 -2.015432 5 C s
296 1.963763 10 C dyy 91 1.905679 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381126D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.533070 3 C dxy 73 2.077347 3 C px
74 -1.967971 3 C py 103 -1.874833 4 O py
151 1.874396 5 C dyy 163 1.813948 6 C s
294 1.696999 10 C dxy 72 -1.519218 3 C s
93 -1.495824 3 C dyy 102 1.469239 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958575D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.532503 2 C s 196 1.394097 7 C s
225 -1.312647 8 C s 284 1.293659 10 C px
115 1.269329 4 O dxz 167 -1.073412 6 C s
117 0.862992 4 O dyz 138 -0.820759 5 C s
283 0.784354 10 C s 255 0.738163 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023301D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.797274 2 C s 91 -1.299668 3 C dxy
139 1.284626 5 C px 196 -1.224866 7 C s
138 1.129523 5 C s 47 -1.087375 2 C s
80 1.038786 3 C s 254 -1.026213 9 C s
283 -1.027338 10 C s 169 0.983454 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194159D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.415163 4 O dyz 115 -1.164808 4 O dxz
123 -1.045469 4 O dyz 134 -0.868041 5 C s
121 0.856549 4 O dxz 136 0.818424 5 C py
94 -0.659951 3 C dyz 279 0.587921 10 C s
92 0.551794 3 C dxz 135 0.552246 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409076D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.587192 5 C dxy 80 1.365557 3 C s
91 1.321637 3 C dxy 279 -1.265320 10 C s
93 1.237973 3 C dyy 138 1.217971 5 C s
105 -1.155744 4 O s 47 1.129679 2 C s
106 -1.120964 4 O px 78 1.095775 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463926D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.312144 4 O s 134 -3.047277 5 C s
47 -2.900226 2 C s 78 -2.869438 3 C py
279 2.832469 10 C s 90 -2.508916 3 C dxx
51 -2.446097 2 C s 107 -2.411095 4 O py
93 -2.156367 3 C dyy 76 1.905260 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747622D+00
MO Center= 1.8D+00, 3.2D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566708 9 C s 275 3.250460 10 C s
217 3.000073 8 C s 130 2.771561 5 C s
159 2.505529 6 C s 188 2.461957 7 C s
279 2.344724 10 C s 250 2.283073 9 C s
80 -2.219850 3 C s 134 2.207525 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869923D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.454343 7 C s 275 -3.547372 10 C s
159 3.243368 6 C s 163 2.944277 6 C s
250 -2.712898 9 C s 246 -2.462157 9 C s
192 2.232680 7 C s 279 -1.960094 10 C s
200 -1.802301 7 C dxx 205 -1.806867 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873473D+00
MO Center= 7.8D-01, 3.6D-01, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.150300 5 C s 47 3.925738 2 C s
134 -3.229455 5 C s 217 2.998562 8 C s
221 2.741305 8 C s 76 -2.691294 3 C s
43 2.325919 2 C s 246 2.265055 9 C s
159 -2.069782 6 C s 72 -2.032544 3 C s
Vector 336 Occ=0.000000D+00 E= 8.900993D+00
MO Center= -9.9D-01, -5.1D-01, 8.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.517633 2 C s 43 5.255260 2 C s
55 -2.915015 2 C dxx 58 -2.899208 2 C dyy
60 -2.909781 2 C dzz 61 -2.721511 2 C dxx
66 -2.731025 2 C dzz 64 -2.684719 2 C dyy
254 2.018028 9 C s 196 -1.871611 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986612D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.922511 3 C s 72 5.493095 3 C s
87 -2.802144 3 C dyy 89 -2.781488 3 C dzz
84 -2.763780 3 C dxx 93 -2.606501 3 C dyy
90 -2.367329 3 C dxx 95 -2.351148 3 C dzz
51 -2.199527 2 C s 275 -1.828811 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098716D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.849184 7 C s 279 -6.522341 10 C s
192 -4.520408 7 C s 225 -4.381192 8 C s
134 4.150426 5 C s 188 -3.353606 7 C s
76 -3.267001 3 C s 250 3.272588 9 C s
254 -3.035640 9 C s 275 -2.992786 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117117D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.861110 8 C s 250 5.448168 9 C s
221 -5.096717 8 C s 163 4.886924 6 C s
254 -4.786862 9 C s 134 -4.473454 5 C s
283 -3.652306 10 C s 167 -3.328382 6 C s
139 3.027364 5 C px 159 2.931644 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221510D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.018230 7 C s 163 6.511642 6 C s
221 6.067644 8 C s 134 -5.773883 5 C s
250 -5.682512 9 C s 279 5.455377 10 C s
196 3.720565 7 C s 225 -3.695340 8 C s
188 -2.904186 7 C s 51 2.587787 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446249D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.455800 1 Cl s 5 4.841049 1 Cl s
3 -3.142782 1 Cl s 26 -2.642335 1 Cl dxx
29 -2.642625 1 Cl dyy 31 -2.641742 1 Cl dzz
51 -2.572355 2 C s 32 -2.125961 1 Cl dxx
35 -2.123319 1 Cl dyy 37 -2.124311 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793810D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.581487 4 O s 105 7.311773 4 O s
113 -3.320401 4 O dxx 116 -3.321446 4 O dyy
118 -3.316843 4 O dzz 124 -2.829688 4 O dzz
119 -2.790607 4 O dxx 122 -2.771577 4 O dyy
80 2.668332 3 C s 51 2.245283 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609817D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.690693 1 Cl py 8 2.668616 1 Cl py
12 -2.023717 1 Cl pz 9 -2.007251 1 Cl pz
14 -1.915951 1 Cl py 196 1.601891 7 C s
284 1.456511 10 C px 15 1.443142 1 Cl pz
80 1.446912 3 C s 254 -1.266646 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620935D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.818369 1 Cl px 7 2.797951 1 Cl px
13 -2.022199 1 Cl px 12 -1.919519 1 Cl pz
9 -1.905943 1 Cl pz 15 1.381553 1 Cl pz
284 -1.229815 10 C px 255 -1.153626 9 C px
283 -1.147904 10 C s 196 -1.133150 7 C s
Vector 345 Occ=0.000000D+00 E= 2.727960D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.995884 2 C s 8 -2.150236 1 Cl py
11 -2.144482 1 Cl py 9 -2.117880 1 Cl pz
12 -2.111934 1 Cl pz 7 -1.915181 1 Cl px
10 -1.910400 1 Cl px 14 1.677651 1 Cl py
15 1.655754 1 Cl pz 13 1.489656 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458725D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.391822 7 C s 254 3.129017 9 C s
279 3.028137 10 C s 196 -2.905733 7 C s
47 2.865112 2 C s 192 2.874790 7 C s
80 -2.850883 3 C s 246 2.799074 9 C s
184 -2.311513 7 C s 225 2.280239 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526165D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.865165 2 C s 43 4.689800 2 C s
39 -4.188871 2 C s 61 -3.018394 2 C dxx
64 -2.995687 2 C dyy 66 -2.988267 2 C dzz
225 2.780177 8 C s 196 -2.647988 7 C s
60 -2.581117 2 C dzz 55 -2.559215 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569533D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.060844 3 C s 221 -5.064696 8 C s
225 3.863173 8 C s 217 -3.395737 8 C s
163 3.315876 6 C s 47 -2.781691 2 C s
159 2.591957 6 C s 213 2.590281 8 C s
192 2.556963 7 C s 188 2.294061 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584166D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.457195 9 C s 196 6.175818 7 C s
254 -4.749192 9 C s 192 -4.693446 7 C s
188 -3.965069 7 C s 140 -3.686345 5 C py
168 -3.281178 6 C px 279 -3.235975 10 C s
76 2.792960 3 C s 184 2.772468 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593233D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.596180 7 C s 225 -6.071737 8 C s
279 -5.886624 10 C s 221 4.291914 8 C s
76 -4.126927 3 C s 163 3.570835 6 C s
275 -3.468635 10 C s 138 -3.430893 5 C s
159 3.223791 6 C s 134 3.061987 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613536D+01
MO Center= 6.7D-01, 7.2D-01, -1.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.096823 8 C s 221 -4.933875 8 C s
163 4.436262 6 C s 76 -4.307677 3 C s
250 4.164684 9 C s 254 -3.955903 9 C s
283 -3.922347 10 C s 72 -3.659850 3 C s
134 -3.411154 5 C s 80 3.197696 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625251D+01
MO Center= 6.6D-01, 2.3D-01, -8.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.643548 5 C s 225 -4.367983 8 C s
76 -4.229330 3 C s 130 4.011175 5 C s
275 3.513668 10 C s 126 -3.147392 5 C s
151 -2.787258 5 C dyy 250 -2.248478 9 C s
271 -2.158693 10 C s 93 2.008388 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651875D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.245674 6 C s 134 -5.529557 5 C s
192 -5.551084 7 C s 279 5.180573 10 C s
221 5.111299 8 C s 250 -5.056079 9 C s
76 4.064303 3 C s 196 3.467302 7 C s
225 -3.357226 8 C s 275 3.163889 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750476D+01
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.390513 4 O s 101 5.180699 4 O s
97 -4.358860 4 O s 80 3.044239 3 C s
96 2.717163 4 O s 124 -2.584571 4 O dzz
119 -2.562452 4 O dxx 122 -2.553117 4 O dyy
51 2.501896 2 C s 113 -2.369035 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979142 1 Cl s 3 -1.766744 1 Cl s
1 -1.555303 1 Cl s 6 1.226553 1 Cl s
5 1.081649 1 Cl s 4 0.775793 1 Cl s
26 -0.624837 1 Cl dxx 29 -0.624875 1 Cl dyy
31 -0.624672 1 Cl dzz 51 -0.600840 2 C s
center of mass
--------------
x = -0.11055790 y = 0.00267433 z = -0.02899591
moments of inertia (a.u.)
------------------
1112.066377378576 -699.735358717887 319.736152230008
-699.735358717887 2331.694294100351 4.477247894871
319.736152230008 4.477247894871 3169.651514779859
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832952 -0.167426 -0.167426 -1.498101
1 0 1 0 -2.859396 -1.581145 -1.581145 0.302894
1 0 0 1 0.988958 0.699640 0.699640 -0.410323
2 2 0 0 -77.016075 -612.049038 -612.049038 1147.082002
2 1 1 0 -12.645083 -178.021274 -178.021274 343.397466
2 1 0 1 1.998169 91.619052 91.619052 -181.239934
2 0 2 0 -69.948590 -288.699655 -288.699655 507.450720
2 0 1 1 1.666875 4.053135 4.053135 -6.439395
2 0 0 2 -52.516520 -66.833232 -66.833232 81.149944
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000011 -0.000022 -0.000021
2 C -2.991093 -1.385118 2.025922 0.000003 0.000057 0.000002
3 C -1.874005 1.016921 0.829126 -0.000007 -0.000043 -0.000036
4 O -3.278152 2.857284 0.713569 -0.000003 0.000005 0.000004
5 C 0.790193 1.016002 0.086626 0.000029 0.000042 0.000082
6 C 2.099455 3.339983 -0.151167 -0.000014 -0.000017 -0.000026
7 C 4.633572 3.573267 -0.908399 -0.000001 0.000015 -0.000011
8 C 5.825920 1.229397 -1.318140 -0.000006 -0.000034 0.000017
9 C 4.675848 -1.126917 -0.906852 -0.000002 0.000053 -0.000068
10 C 2.147766 -1.251044 -0.244972 -0.000016 -0.000037 0.000019
11 H -1.605711 -2.571305 2.954682 0.000002 -0.000005 -0.000008
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000010 0.000013
13 H 1.020656 5.011322 0.359207 0.000002 -0.000003 -0.000000
14 H 7.756972 1.191966 -2.041289 -0.000001 0.000005 0.000008
15 H 5.730174 -2.867025 -1.195821 0.000007 -0.000008 0.000028
16 H 1.224801 -3.068590 -0.085955 0.000009 0.000003 -0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 74.02 |
----------------------------------------
| WALL | 0.03 | 74.10 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -844.00565303 -9.9D-08 0.00003 0.00001 0.00056 0.00157 5385.3
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 1.83563 0.00003
2 Stretch 2 3 1.53826 -0.00003
3 Stretch 2 11 1.08306 0.00000
4 Stretch 2 12 1.08391 -0.00000
5 Stretch 3 4 1.22650 0.00001
6 Stretch 3 5 1.46356 -0.00000
7 Stretch 5 6 1.41713 -0.00002
8 Stretch 5 10 1.40929 0.00001
9 Stretch 6 7 1.40502 0.00000
10 Stretch 6 13 1.08677 -0.00000
11 Stretch 7 8 1.40838 0.00001
12 Stretch 8 9 1.40447 -0.00003
13 Stretch 8 14 1.09135 -0.00000
14 Stretch 9 10 1.38445 0.00001
15 Stretch 9 15 1.08747 0.00001
16 Stretch 10 16 1.08199 -0.00001
17 Bend 1 2 3 111.61994 0.00000
18 Bend 1 2 11 105.67973 -0.00000
19 Bend 1 2 12 105.28173 0.00000
20 Bend 2 3 4 116.34947 0.00000
21 Bend 2 3 5 118.71401 -0.00000
22 Bend 3 2 11 113.92976 -0.00000
23 Bend 3 2 12 108.58550 0.00001
24 Bend 3 5 6 119.63686 0.00000
25 Bend 3 5 10 121.65177 -0.00000
26 Bend 4 3 5 124.78261 -0.00000
27 Bend 5 6 7 124.62433 0.00000
28 Bend 5 6 13 115.29999 -0.00000
29 Bend 5 10 9 118.92702 -0.00001
30 Bend 5 10 16 121.12552 0.00001
31 Bend 6 5 10 118.58451 -0.00000
32 Bend 6 7 8 113.21121 -0.00000
33 Bend 7 6 13 120.04843 -0.00000
34 Bend 7 8 9 124.32493 0.00000
35 Bend 7 8 14 119.30448 -0.00000
36 Bend 8 9 10 120.00339 0.00001
37 Bend 8 9 15 120.50803 0.00000
38 Bend 9 8 14 116.35689 0.00000
39 Bend 9 10 16 119.87065 0.00000
40 Bend 10 9 15 119.41708 -0.00001
41 Bend 11 2 12 111.40490 -0.00000
42 Torsion 1 2 3 4 89.90426 0.00000
43 Torsion 1 2 3 5 -94.38797 -0.00000
44 Torsion 2 3 5 6 -157.43858 -0.00001
45 Torsion 2 3 5 10 18.40816 -0.00000
46 Torsion 3 5 6 7 -178.39064 0.00001
47 Torsion 3 5 6 13 3.51554 0.00001
48 Torsion 3 5 10 9 -178.90917 -0.00001
49 Torsion 3 5 10 16 4.28235 -0.00001
50 Torsion 4 3 2 11 -150.49676 -0.00000
51 Torsion 4 3 2 12 -25.71430 -0.00001
52 Torsion 4 3 5 6 17.87754 -0.00001
53 Torsion 4 3 5 10 -166.27572 -0.00000
54 Torsion 5 3 2 11 25.21100 -0.00001
55 Torsion 5 3 2 12 149.99346 -0.00001
56 Torsion 5 6 7 8 -2.62545 0.00000
57 Torsion 5 10 9 8 -2.09146 0.00000
58 Torsion 5 10 9 15 -179.03283 -0.00001
59 Torsion 6 5 10 9 -3.02010 0.00000
60 Torsion 6 5 10 16 -179.82857 0.00000
61 Torsion 6 7 8 9 -2.92065 0.00000
62 Torsion 6 7 8 14 175.68197 0.00000
63 Torsion 7 6 5 10 5.63537 -0.00000
64 Torsion 7 8 9 10 5.36820 -0.00001
65 Torsion 7 8 9 15 -177.72422 0.00000
66 Torsion 8 7 6 13 175.38360 -0.00000
67 Torsion 8 9 10 16 174.75796 0.00000
68 Torsion 10 5 6 13 -172.45845 -0.00000
69 Torsion 10 9 8 14 -173.27188 -0.00001
70 Torsion 14 8 9 15 3.63570 0.00000
71 Torsion 15 9 10 16 -2.18341 -0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -844.00565303 -9.9D-08 0.00003 0.00001 0.00056 0.00157 5385.3
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 1.83563 0.00003
2 Stretch 2 3 1.53826 -0.00003
3 Stretch 2 11 1.08306 0.00000
4 Stretch 2 12 1.08391 -0.00000
5 Stretch 3 4 1.22650 0.00001
6 Stretch 3 5 1.46356 -0.00000
7 Stretch 5 6 1.41713 -0.00002
8 Stretch 5 10 1.40929 0.00001
9 Stretch 6 7 1.40502 0.00000
10 Stretch 6 13 1.08677 -0.00000
11 Stretch 7 8 1.40838 0.00001
12 Stretch 8 9 1.40447 -0.00003
13 Stretch 8 14 1.09135 -0.00000
14 Stretch 9 10 1.38445 0.00001
15 Stretch 9 15 1.08747 0.00001
16 Stretch 10 16 1.08199 -0.00001
17 Bend 1 2 3 111.61994 0.00000
18 Bend 1 2 11 105.67973 -0.00000
19 Bend 1 2 12 105.28173 0.00000
20 Bend 2 3 4 116.34947 0.00000
21 Bend 2 3 5 118.71401 -0.00000
22 Bend 3 2 11 113.92976 -0.00000
23 Bend 3 2 12 108.58550 0.00001
24 Bend 3 5 6 119.63686 0.00000
25 Bend 3 5 10 121.65177 -0.00000
26 Bend 4 3 5 124.78261 -0.00000
27 Bend 5 6 7 124.62433 0.00000
28 Bend 5 6 13 115.29999 -0.00000
29 Bend 5 10 9 118.92702 -0.00001
30 Bend 5 10 16 121.12552 0.00001
31 Bend 6 5 10 118.58451 -0.00000
32 Bend 6 7 8 113.21121 -0.00000
33 Bend 7 6 13 120.04843 -0.00000
34 Bend 7 8 9 124.32493 0.00000
35 Bend 7 8 14 119.30448 -0.00000
36 Bend 8 9 10 120.00339 0.00001
37 Bend 8 9 15 120.50803 0.00000
38 Bend 9 8 14 116.35689 0.00000
39 Bend 9 10 16 119.87065 0.00000
40 Bend 10 9 15 119.41708 -0.00001
41 Bend 11 2 12 111.40490 -0.00000
42 Torsion 1 2 3 4 89.90426 0.00000
43 Torsion 1 2 3 5 -94.38797 -0.00000
44 Torsion 2 3 5 6 -157.43858 -0.00001
45 Torsion 2 3 5 10 18.40816 -0.00000
46 Torsion 3 5 6 7 -178.39064 0.00001
47 Torsion 3 5 6 13 3.51554 0.00001
48 Torsion 3 5 10 9 -178.90917 -0.00001
49 Torsion 3 5 10 16 4.28235 -0.00001
50 Torsion 4 3 2 11 -150.49676 -0.00000
51 Torsion 4 3 2 12 -25.71430 -0.00001
52 Torsion 4 3 5 6 17.87754 -0.00001
53 Torsion 4 3 5 10 -166.27572 -0.00000
54 Torsion 5 3 2 11 25.21100 -0.00001
55 Torsion 5 3 2 12 149.99346 -0.00001
56 Torsion 5 6 7 8 -2.62545 0.00000
57 Torsion 5 10 9 8 -2.09146 0.00000
58 Torsion 5 10 9 15 -179.03283 -0.00001
59 Torsion 6 5 10 9 -3.02010 0.00000
60 Torsion 6 5 10 16 -179.82857 0.00000
61 Torsion 6 7 8 9 -2.92065 0.00000
62 Torsion 6 7 8 14 175.68197 0.00000
63 Torsion 7 6 5 10 5.63537 -0.00000
64 Torsion 7 8 9 10 5.36820 -0.00001
65 Torsion 7 8 9 15 -177.72422 0.00000
66 Torsion 8 7 6 13 175.38360 -0.00000
67 Torsion 8 9 10 16 174.75796 0.00000
68 Torsion 10 5 6 13 -172.45845 -0.00000
69 Torsion 10 9 8 14 -173.27188 -0.00001
70 Torsion 14 8 9 15 3.63570 0.00000
71 Torsion 15 9 10 16 -2.18341 -0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Cl 17.0000 -2.38929142 -1.80196179 -0.18347140
2 C 6.0000 -1.58281847 -0.73297317 1.07207199
3 C 6.0000 -0.99168072 0.53813121 0.43875466
4 O 8.0000 -1.73472355 1.51200974 0.37760429
5 C 6.0000 0.41815195 0.53764541 0.04584064
6 C 6.0000 1.11098373 1.76744285 -0.07999388
7 C 6.0000 2.45198094 1.89089172 -0.48070412
8 C 6.0000 3.08294441 0.65056869 -0.69752950
9 C 6.0000 2.47435252 -0.59633888 -0.47988567
10 C 6.0000 1.13654898 -0.66202389 -0.12963341
11 H 1.0000 -0.84970576 -1.36067600 1.56355066
12 H 1.0000 -2.37542821 -0.44347669 1.75237662
13 H 1.0000 0.54010819 2.65187734 0.19008434
14 H 1.0000 4.10481302 0.63076115 -1.08020351
15 H 1.0000 3.03227796 -1.51716415 -0.63280111
16 H 1.0000 0.64813656 -1.62382823 -0.04548528
Atomic Mass
-----------
Cl 34.968850
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 530.7754982726
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.4981007146 0.3028940120 -0.4103228072
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 1.83563 0.06615
2 Stretch 2 3 1.53826 0.02852
3 Stretch 2 11 1.08306 -0.01038
4 Stretch 2 12 1.08391 -0.01040
5 Stretch 3 4 1.22650 -0.00438
6 Stretch 3 5 1.46356 -0.02865
7 Stretch 5 6 1.41713 0.01541
8 Stretch 5 10 1.40929 0.00873
9 Stretch 6 7 1.40502 0.01187
10 Stretch 6 13 1.08677 -0.00101
11 Stretch 7 8 1.40838 0.01670
12 Stretch 8 9 1.40447 0.01038
13 Stretch 8 14 1.09135 0.00479
14 Stretch 9 10 1.38445 -0.01344
15 Stretch 9 15 1.08747 -0.00027
16 Stretch 10 16 1.08199 -0.00423
17 Bend 1 2 3 111.61994 1.92032
18 Bend 1 2 11 105.67973 -4.21394
19 Bend 1 2 12 105.28173 -3.57296
20 Bend 2 3 4 116.34947 -5.17175
21 Bend 2 3 5 118.71401 -0.59358
22 Bend 3 2 11 113.92976 2.18523
23 Bend 3 2 12 108.58550 -0.44393
24 Bend 3 5 6 119.63686 1.60298
25 Bend 3 5 10 121.65177 -0.93812
26 Bend 4 3 5 124.78261 5.64286
27 Bend 5 6 7 124.62433 4.30234
28 Bend 5 6 13 115.29999 -5.45091
29 Bend 5 10 9 118.92702 -1.12751
30 Bend 5 10 16 121.12552 -0.74112
31 Bend 6 5 10 118.58451 -0.79155
32 Bend 6 7 8 113.21121 -6.87118
33 Bend 7 6 13 120.04843 1.12172
34 Bend 7 8 9 124.32493 4.26418
35 Bend 7 8 14 119.30448 -0.19068
36 Bend 8 9 10 120.00339 -0.09330
37 Bend 8 9 15 120.50803 0.66073
38 Bend 9 8 14 116.35689 -4.08484
39 Bend 9 10 16 119.87065 1.80521
40 Bend 10 9 15 119.41708 -0.63779
41 Bend 11 2 12 111.40490 3.85565
42 Torsion 1 2 3 4 89.90426 -0.18624
43 Torsion 1 2 3 5 -94.38797 -2.42100
44 Torsion 2 3 5 6 -157.43858 0.65358
45 Torsion 2 3 5 10 18.40816 -3.64799
46 Torsion 3 5 6 7 -178.39064 2.41482
47 Torsion 3 5 6 13 3.51554 4.08838
48 Torsion 3 5 10 9 -178.90917 0.51534
49 Torsion 3 5 10 16 4.28235 2.34974
50 Torsion 4 3 2 11 -150.49676 -2.72269
51 Torsion 4 3 2 12 -25.71430 3.31204
52 Torsion 4 3 5 6 17.87754 -2.02227
53 Torsion 4 3 5 10 -166.27572 -6.32384
54 Torsion 5 3 2 11 25.21100 -4.95745
55 Torsion 5 3 2 12 149.99346 1.07729
56 Torsion 5 6 7 8 -2.62545 -3.03341
57 Torsion 5 10 9 8 -2.09146 -2.12664
58 Torsion 5 10 9 15 -179.03283 0.54381
59 Torsion 6 5 10 9 -3.02010 -3.74581
60 Torsion 6 5 10 16 -179.82857 -1.91141
61 Torsion 6 7 8 9 -2.92065 -3.28326
62 Torsion 6 7 8 14 175.68197 -4.12532
63 Torsion 7 6 5 10 5.63537 6.58423
64 Torsion 7 8 9 10 5.36820 5.95204
65 Torsion 7 8 9 15 -177.72422 3.24699
66 Torsion 8 7 6 13 175.38360 -4.79595
67 Torsion 8 9 10 16 174.75796 -3.97106
68 Torsion 10 5 6 13 -172.45845 8.25779
69 Torsion 10 9 8 14 -173.27188 6.75134
70 Torsion 14 8 9 15 3.63570 4.04629
71 Torsion 15 9 10 16 -2.18341 -1.30061
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 Cl | 3.46883 | 1.83563
3 C | 2 C | 2.90689 | 1.53826
4 O | 3 C | 2.31774 | 1.22650
5 C | 3 C | 2.76573 | 1.46356
6 C | 5 C | 2.67798 | 1.41713
7 C | 6 C | 2.65510 | 1.40502
8 C | 7 C | 2.66145 | 1.40838
9 C | 8 C | 2.65406 | 1.40447
10 C | 5 C | 2.66317 | 1.40929
10 C | 9 C | 2.61624 | 1.38445
11 H | 2 C | 2.04668 | 1.08306
12 H | 2 C | 2.04829 | 1.08391
13 H | 6 C | 2.05369 | 1.08677
14 H | 8 C | 2.06235 | 1.09135
15 H | 9 C | 2.05501 | 1.08747
16 H | 10 C | 2.04466 | 1.08199
------------------------------------------------------------------------------
number of included internuclear distances: 16
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Cl | 2 C | 3 C | 111.62
1 Cl | 2 C | 11 H | 105.68
1 Cl | 2 C | 12 H | 105.28
3 C | 2 C | 11 H | 113.93
3 C | 2 C | 12 H | 108.59
11 H | 2 C | 12 H | 111.40
2 C | 3 C | 4 O | 116.35
2 C | 3 C | 5 C | 118.71
4 O | 3 C | 5 C | 124.78
3 C | 5 C | 6 C | 119.64
3 C | 5 C | 10 C | 121.65
6 C | 5 C | 10 C | 118.58
5 C | 6 C | 7 C | 124.62
5 C | 6 C | 13 H | 115.30
7 C | 6 C | 13 H | 120.05
6 C | 7 C | 8 C | 113.21
7 C | 8 C | 9 C | 124.32
7 C | 8 C | 14 H | 119.30
9 C | 8 C | 14 H | 116.36
8 C | 9 C | 10 C | 120.00
8 C | 9 C | 15 H | 120.51
10 C | 9 C | 15 H | 119.42
5 C | 10 C | 9 C | 118.93
5 C | 10 C | 16 H | 121.13
9 C | 10 C | 16 H | 119.87
------------------------------------------------------------------------------
number of included internuclear angles: 25
==============================================================================
Task times cpu: 5370.3s wall: 5385.2s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12927E-06
Largest S eigenvalue : 4.72646E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.73D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 5390.0
Time prior to 1st pass: 5390.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249774
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -844.0056530520 -1.37D+03 1.04D-06 5.37D-09 5415.9
d= 0,ls=0.0,diis 2 -844.0056530511 8.80D-10 4.49D-07 1.41D-08 5441.6
Total DFT energy = -844.005653051072
One electron energy = -2220.169260624512
Coulomb energy = 928.062857097621
Exchange-Corr. energy = -82.674747796812
Nuclear repulsion energy = 530.775498272631
Numeric. integr. density = 79.999962712603
Total iterative time = 51.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.014412D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653933 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.898638D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463361 4 O s
105 0.041011 4 O s
Vector 3 Occ=2.000000D+00 E=-1.013669D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565232 3 C s 68 0.452959 3 C s
76 0.065746 3 C s 72 0.031320 3 C s
Vector 4 Occ=2.000000D+00 E=-1.012571D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565198 2 C s 39 0.453218 2 C s
47 0.072433 2 C s 43 0.027440 2 C s
Vector 5 Occ=2.000000D+00 E=-1.003772D+01
MO Center= 6.6D-01, 1.4D-01, -1.3D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.460692 5 C s 126 0.368923 5 C s
270 0.327104 10 C s 271 0.262020 10 C s
134 0.044156 5 C s 130 0.029374 5 C s
275 0.025042 10 C s
Vector 6 Occ=2.000000D+00 E=-1.003717D+01
MO Center= 9.0D-01, -2.6D-01, -7.1D-02, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.460326 10 C s 271 0.368756 10 C s
125 -0.327389 5 C s 126 -0.262223 5 C s
279 0.041959 10 C s 196 -0.039150 7 C s
134 -0.033564 5 C s 225 0.032409 8 C s
275 0.029345 10 C s
Vector 7 Occ=2.000000D+00 E=-1.002979D+01
MO Center= 2.5D+00, -6.0D-01, -4.8D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.564567 9 C s 242 0.452391 9 C s
250 0.059344 9 C s 225 0.036142 8 C s
246 0.033882 9 C s
Vector 8 Occ=2.000000D+00 E=-1.001709D+01
MO Center= 3.1D+00, 6.5D-01, -7.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565053 8 C s 213 0.452825 8 C s
221 0.066018 8 C s 225 -0.056092 8 C s
217 0.031739 8 C s 196 0.025453 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001362D+01
MO Center= 1.1D+00, 1.8D+00, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565153 6 C s 155 0.452840 6 C s
163 0.056739 6 C s 159 0.034502 6 C s
167 -0.027214 6 C s 254 -0.026013 9 C s
Vector 10 Occ=2.000000D+00 E=-9.963270D+00
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565170 7 C s 184 0.453255 7 C s
196 -0.059123 7 C s 192 0.045237 7 C s
188 0.037665 7 C s 254 0.033512 9 C s
225 0.028190 8 C s
Vector 11 Occ=2.000000D+00 E=-9.355071D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612200 1 Cl s 3 0.500765 1 Cl s
2 -0.327284 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.119411D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.830838 1 Cl pz 8 0.727002 1 Cl py
7 0.550142 1 Cl px 12 0.224666 1 Cl pz
11 0.196590 1 Cl py 10 0.148767 1 Cl px
15 0.035701 1 Cl pz 14 0.031224 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.109908D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.906335 1 Cl pz 8 -0.741870 1 Cl py
7 -0.388432 1 Cl px 12 0.245000 1 Cl pz
11 -0.200544 1 Cl py 10 -0.105004 1 Cl px
15 0.038278 1 Cl pz 14 -0.031317 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.109766D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.033894 1 Cl px 8 -0.665868 1 Cl py
10 0.279482 1 Cl px 11 -0.179996 1 Cl py
9 -0.101943 1 Cl pz 13 0.043640 1 Cl px
14 -0.028111 1 Cl py 12 -0.027557 1 Cl pz
Vector 15 Occ=2.000000D+00 E=-9.124112D-01
MO Center= -1.5D+00, 1.2D+00, 4.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.473369 4 O s 105 0.326424 4 O s
72 0.218036 3 C s 97 -0.162393 4 O s
96 -0.105403 4 O s 76 0.099228 3 C s
68 -0.097040 3 C s 103 -0.089566 4 O py
74 0.074473 3 C py 43 0.068316 2 C s
Vector 16 Occ=2.000000D+00 E=-7.462016D-01
MO Center= -2.1D+00, -1.4D+00, 2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.584959 1 Cl s 4 -0.327441 1 Cl s
43 0.250694 2 C s 6 0.222237 1 Cl s
3 -0.181695 1 Cl s 2 0.088968 1 Cl s
39 -0.087993 2 C s 101 -0.084695 4 O s
22 0.078094 1 Cl s 105 -0.070800 4 O s
Vector 17 Occ=2.000000D+00 E=-7.000305D-01
MO Center= 1.3D+00, 2.1D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.255455 10 C s 130 0.250782 5 C s
246 0.210601 9 C s 159 0.175547 6 C s
217 0.167073 8 C s 5 -0.113274 1 Cl s
188 0.113065 7 C s 134 0.098359 5 C s
126 -0.094481 5 C s 271 -0.094152 10 C s
Vector 18 Occ=2.000000D+00 E=-6.190407D-01
MO Center= 2.8D-01, -9.4D-02, 8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.257760 1 Cl s 246 0.205917 9 C s
43 -0.201161 2 C s 72 -0.201053 3 C s
217 0.198920 8 C s 130 -0.185973 5 C s
4 -0.144329 1 Cl s 101 0.137998 4 O s
6 0.122205 1 Cl s 105 0.118829 4 O s
Vector 19 Occ=2.000000D+00 E=-5.865889D-01
MO Center= 3.9D-01, 1.5D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.256656 6 C s 43 -0.234308 2 C s
5 0.223372 1 Cl s 246 -0.205378 9 C s
130 0.168668 5 C s 4 -0.124280 1 Cl s
275 -0.111428 10 C s 6 0.107494 1 Cl s
188 0.104863 7 C s 163 0.104143 6 C s
Vector 20 Occ=2.000000D+00 E=-5.714546D-01
MO Center= 9.8D-01, 1.9D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.248330 10 C s 188 -0.227338 7 C s
43 -0.215928 2 C s 217 -0.210633 8 C s
5 0.173401 1 Cl s 159 -0.147534 6 C s
279 0.108211 10 C s 130 0.098678 5 C s
4 -0.096426 1 Cl s 271 -0.092070 10 C s
Vector 21 Occ=2.000000D+00 E=-4.818781D-01
MO Center= 6.6D-01, 3.4D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243351 3 C s 217 0.211512 8 C s
159 -0.175629 6 C s 275 -0.148965 10 C s
43 -0.131017 2 C s 131 -0.125923 5 C px
101 -0.114851 4 O s 105 -0.108041 4 O s
73 0.096844 3 C px 130 0.095747 5 C s
Vector 22 Occ=2.000000D+00 E=-4.401203D-01
MO Center= 1.6D+00, 3.4D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.234772 9 C s 188 -0.194382 7 C s
159 0.165584 6 C s 275 -0.163024 10 C s
132 0.138161 5 C py 219 -0.119848 8 C py
340 0.116528 15 H s 250 0.107518 9 C s
217 -0.101997 8 C s 128 0.097186 5 C py
Vector 23 Occ=2.000000D+00 E=-4.014670D-01
MO Center= -1.7D-02, 2.2D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.218885 3 C s 130 -0.173181 5 C s
51 -0.168172 2 C s 188 0.149664 7 C s
105 -0.144283 4 O s 101 -0.140022 4 O s
45 0.135639 2 C py 76 0.120407 3 C s
217 -0.112332 8 C s 103 -0.102682 4 O py
Vector 24 Occ=2.000000D+00 E=-3.798068D-01
MO Center= -1.0D-01, -3.0D-01, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.139450 10 C py 196 -0.136340 7 C s
45 0.134649 2 C py 51 -0.127349 2 C s
300 -0.127831 11 H s 350 -0.126510 16 H s
167 0.123866 6 C s 44 -0.120982 2 C px
254 0.106892 9 C s 131 0.104364 5 C px
Vector 25 Occ=2.000000D+00 E=-3.390359D-01
MO Center= 1.0D-01, -3.2D-01, 3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.181185 2 C px 310 -0.143865 12 H s
40 0.127513 2 C px 48 0.121288 2 C px
350 -0.115231 16 H s 330 -0.114236 14 H s
309 -0.112767 12 H s 16 0.108809 1 Cl px
218 -0.106801 8 C px 277 0.100755 10 C py
Vector 26 Occ=2.000000D+00 E=-3.302509D-01
MO Center= -7.5D-01, -4.4D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.183358 1 Cl py 46 -0.175112 2 C pz
51 -0.151607 2 C s 102 -0.147240 4 O px
196 -0.137121 7 C s 74 -0.132798 3 C py
50 -0.131213 2 C pz 8 -0.119178 1 Cl py
6 -0.118063 1 Cl s 105 0.117609 4 O s
Vector 27 Occ=2.000000D+00 E=-3.233261D-01
MO Center= -1.2D+00, -2.1D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.212481 1 Cl pz 17 0.166744 1 Cl py
75 -0.141589 3 C pz 6 -0.140203 1 Cl s
9 -0.137347 1 Cl pz 45 -0.127915 2 C py
102 0.118529 4 O px 44 -0.112409 2 C px
8 -0.108588 1 Cl py 16 0.108751 1 Cl px
Vector 28 Occ=2.000000D+00 E=-3.008133D-01
MO Center= -6.7D-02, 5.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.191968 4 O py 105 0.180869 4 O s
73 0.168300 3 C px 188 0.142196 7 C s
99 0.136175 4 O py 107 0.130621 4 O py
101 0.122582 4 O s 69 0.116912 3 C px
131 -0.111569 5 C px 102 -0.099744 4 O px
Vector 29 Occ=2.000000D+00 E=-2.783342D-01
MO Center= 9.2D-01, 3.0D-01, -8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.175722 9 C px 276 -0.169783 10 C px
103 -0.142492 4 O py 225 -0.139407 8 C s
243 0.124954 9 C px 160 0.122714 6 C px
272 -0.119630 10 C px 132 -0.116585 5 C py
340 0.107146 15 H s 189 -0.103538 7 C px
Vector 30 Occ=2.000000D+00 E=-2.729780D-01
MO Center= 1.6D+00, 5.4D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.201889 9 C py 161 0.190522 6 C py
219 -0.147938 8 C py 244 0.140466 9 C py
157 0.132582 6 C py 340 -0.124274 15 H s
252 0.118497 9 C py 132 -0.113052 5 C py
320 0.107011 13 H s 131 -0.105240 5 C px
Vector 31 Occ=2.000000D+00 E=-2.537996D-01
MO Center= -1.0D+00, 3.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.259646 2 C s 104 -0.232359 4 O pz
18 -0.200656 1 Cl pz 108 -0.197653 4 O pz
75 -0.165463 3 C pz 100 -0.158720 4 O pz
9 0.127756 1 Cl pz 21 -0.116483 1 Cl pz
79 -0.112505 3 C pz 71 -0.111610 3 C pz
Vector 32 Occ=2.000000D+00 E=-2.343206D-01
MO Center= 1.5D+00, 7.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.180987 10 C py 132 -0.144465 5 C py
350 -0.145152 16 H s 218 0.142835 8 C px
161 0.137174 6 C py 273 0.127104 10 C py
330 0.125814 14 H s 349 -0.124551 16 H s
281 0.120437 10 C py 351 -0.106949 16 H s
Vector 33 Occ=2.000000D+00 E=-2.094670D-01
MO Center= 4.0D-01, -1.3D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.203572 1 Cl px 17 -0.159348 1 Cl py
278 -0.156056 10 C pz 19 0.139396 1 Cl px
249 -0.139092 9 C pz 7 -0.127428 1 Cl px
104 0.125290 4 O pz 196 0.122584 7 C s
225 -0.118841 8 C s 282 -0.118732 10 C pz
Vector 34 Occ=2.000000D+00 E=-2.065347D-01
MO Center= -2.1D+00, -1.3D+00, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.370813 3 C s 18 0.366405 1 Cl pz
17 -0.333181 1 Cl py 51 -0.295900 2 C s
254 -0.288279 9 C s 21 0.253823 1 Cl pz
82 -0.234510 3 C py 9 -0.228180 1 Cl pz
284 0.228071 10 C px 20 -0.225791 1 Cl py
Vector 35 Occ=2.000000D+00 E=-1.984802D-01
MO Center= -1.4D+00, -1.2D+00, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.405269 1 Cl px 284 0.383318 10 C px
80 0.327332 3 C s 255 0.308226 9 C px
19 0.287283 1 Cl px 168 -0.267343 6 C px
254 -0.267133 9 C s 167 -0.264983 6 C s
225 -0.258769 8 C s 227 0.257597 8 C py
Vector 36 Occ=2.000000D+00 E=-1.796628D-01
MO Center= 1.9D+00, 1.1D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.177106 6 C px 189 -0.162372 7 C px
218 0.157166 8 C px 320 -0.130780 13 H s
225 -0.127752 8 C s 156 0.123781 6 C px
185 -0.119804 7 C px 330 0.118410 14 H s
219 -0.114303 8 C py 214 0.109025 8 C px
Vector 37 Occ=2.000000D+00 E=-1.320785D-01
MO Center= -1.4D+00, 9.3D-01, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.269741 4 O px 106 0.260683 4 O px
103 0.205658 4 O py 107 0.196139 4 O py
98 0.187266 4 O px 196 0.155672 7 C s
104 -0.150336 4 O pz 99 0.144406 4 O py
51 0.142639 2 C s 108 -0.143130 4 O pz
Vector 38 Occ=2.000000D+00 E=-1.050053D-01
MO Center= 1.4D+00, 5.3D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.210018 5 C pz 249 -0.188204 9 C pz
137 0.179351 5 C pz 220 -0.174289 8 C pz
253 -0.171502 9 C pz 162 0.144758 6 C pz
224 -0.140877 8 C pz 104 -0.138704 4 O pz
129 0.137812 5 C pz 108 -0.131159 4 O pz
Vector 39 Occ=2.000000D+00 E=-8.826024D-02
MO Center= 1.8D+00, 8.2D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.205772 10 C pz 80 0.204187 3 C s
191 -0.200572 7 C pz 282 0.191744 10 C pz
162 -0.173771 6 C pz 284 0.171277 10 C px
195 -0.156988 7 C pz 254 -0.152830 9 C s
166 -0.151774 6 C pz 255 0.141416 9 C px
Vector 40 Occ=2.000000D+00 E=-8.176612D-03
MO Center= 2.4D+00, 2.0D+00, -4.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.624780 9 C s 192 0.274895 7 C s
80 -0.266338 3 C s 190 0.265815 7 C py
194 0.246095 7 C py 283 0.238873 10 C s
196 -0.235243 7 C s 188 0.230457 7 C s
225 -0.231434 8 C s 139 -0.212113 5 C px
Vector 41 Occ=0.000000D+00 E= 5.575221D-02
MO Center= -7.6D-01, 5.7D-02, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.158191 7 C s 22 -0.951243 1 Cl s
139 -0.773261 5 C px 53 -0.504612 2 C py
225 -0.504603 8 C s 138 -0.437415 5 C s
352 0.419442 16 H s 285 0.399950 10 C py
54 -0.351194 2 C pz 82 -0.346805 3 C py
Vector 42 Occ=0.000000D+00 E= 8.583023D-02
MO Center= -1.0D+00, -1.6D+00, 2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.417796 2 C s 225 3.871871 8 C s
196 -2.552260 7 C s 312 -2.466471 12 H s
139 2.351323 5 C px 284 -2.174778 10 C px
302 -2.117431 11 H s 342 -2.062225 15 H s
254 1.904153 9 C s 256 -1.757910 9 C py
Vector 43 Occ=0.000000D+00 E= 9.792997D-02
MO Center= 1.9D+00, -2.0D+00, -1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.930065 5 C px 342 -4.749088 15 H s
225 4.603860 8 C s 80 3.705786 3 C s
255 3.557229 9 C px 138 2.964360 5 C s
167 -2.936259 6 C s 254 -2.751639 9 C s
256 -2.725162 9 C py 312 2.606218 12 H s
Vector 44 Occ=0.000000D+00 E= 1.067664D-01
MO Center= -1.3D+00, -1.4D+00, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.172991 7 C s 22 -3.396021 1 Cl s
51 3.353152 2 C s 352 3.019191 16 H s
284 2.915351 10 C px 254 -2.319364 9 C s
312 2.002424 12 H s 54 -1.810100 2 C pz
285 1.770194 10 C py 225 -1.695033 8 C s
Vector 45 Occ=0.000000D+00 E= 1.158868D-01
MO Center= 1.1D+00, -9.0D-01, 6.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.264467 7 C s 312 -3.962326 12 H s
332 -3.930564 14 H s 352 3.481344 16 H s
302 3.301997 11 H s 285 3.000728 10 C py
226 2.974625 8 C px 52 -2.272490 2 C px
254 -2.115089 9 C s 284 1.727876 10 C px
Vector 46 Occ=0.000000D+00 E= 1.296894D-01
MO Center= 2.5D+00, -7.8D-01, -5.3D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.080077 8 C s 80 7.811095 3 C s
226 -7.613572 8 C px 332 7.356486 14 H s
138 7.081369 5 C s 51 -6.883280 2 C s
342 -5.860367 15 H s 196 -4.993557 7 C s
254 -4.874027 9 C s 302 4.433407 11 H s
Vector 47 Occ=0.000000D+00 E= 1.325757D-01
MO Center= 7.8D-03, 2.5D+00, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.079847 9 C s 80 -12.425428 3 C s
139 -10.336619 5 C px 322 7.550925 13 H s
284 -7.251724 10 C px 196 -7.127804 7 C s
168 5.903144 6 C px 169 -5.672538 6 C py
81 -5.355763 3 C px 140 5.366412 5 C py
Vector 48 Occ=0.000000D+00 E= 1.419316D-01
MO Center= 1.3D+00, 4.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.464425 9 C s 322 3.424720 13 H s
168 3.306635 6 C px 352 -3.252140 16 H s
80 -3.194621 3 C s 196 -3.085312 7 C s
225 -2.988695 8 C s 140 2.580995 5 C py
342 2.401251 15 H s 169 -2.211869 6 C py
Vector 49 Occ=0.000000D+00 E= 1.447413D-01
MO Center= 9.3D-01, -8.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 7.621494 16 H s 225 6.784469 8 C s
256 -5.328107 9 C py 302 -5.095825 11 H s
342 -4.945821 15 H s 285 4.908321 10 C py
283 -4.767879 10 C s 168 -3.273435 6 C px
332 3.135310 14 H s 226 -3.098224 8 C px
Vector 50 Occ=0.000000D+00 E= 1.609064D-01
MO Center= -9.7D-01, -1.5D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.825952 8 C s 283 -6.627780 10 C s
256 -5.161574 9 C py 352 5.116666 16 H s
342 -4.091924 15 H s 254 -3.845099 9 C s
167 -2.711314 6 C s 285 2.709549 10 C py
22 2.689939 1 Cl s 51 -2.397329 2 C s
Vector 51 Occ=0.000000D+00 E= 1.643234D-01
MO Center= -9.8D-01, -3.3D-01, 1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.876331 2 C s 80 -9.674122 3 C s
82 6.294541 3 C py 138 -6.015085 5 C s
196 5.810896 7 C s 285 4.920396 10 C py
256 -4.889419 9 C py 283 -4.495322 10 C s
53 4.058320 2 C py 322 -3.926421 13 H s
Vector 52 Occ=0.000000D+00 E= 1.681310D-01
MO Center= -1.1D-01, -7.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.128169 8 C s 283 -9.121644 10 C s
51 8.846123 2 C s 139 8.771927 5 C px
254 -7.465003 9 C s 196 -5.749776 7 C s
138 5.349706 5 C s 256 -5.245556 9 C py
54 -5.032853 2 C pz 22 -4.403583 1 Cl s
Vector 53 Occ=0.000000D+00 E= 1.775057D-01
MO Center= -1.7D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.209656 7 C s 284 7.167894 10 C px
51 -7.009750 2 C s 225 -7.017511 8 C s
168 -5.165638 6 C px 138 -4.959096 5 C s
82 -4.715130 3 C py 139 -4.730755 5 C px
283 4.410271 10 C s 197 -3.723627 7 C px
Vector 54 Occ=0.000000D+00 E= 1.851143D-01
MO Center= 2.9D-02, 2.0D-01, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.705725 7 C s 254 -15.596470 9 C s
225 -10.867154 8 C s 284 10.843136 10 C px
80 10.641781 3 C s 140 -10.446004 5 C py
168 -9.822798 6 C px 255 7.675348 9 C px
283 7.376829 10 C s 197 -5.797785 7 C px
Vector 55 Occ=0.000000D+00 E= 1.896459D-01
MO Center= 7.1D-02, -1.7D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.730089 9 C s 80 -5.224538 3 C s
284 -3.610571 10 C px 139 -3.245954 5 C px
312 -3.183025 12 H s 196 -2.394288 7 C s
283 2.295831 10 C s 81 -2.026430 3 C px
22 1.939128 1 Cl s 54 1.820181 2 C pz
Vector 56 Occ=0.000000D+00 E= 1.966455D-01
MO Center= 4.7D-02, -5.4D-01, -5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 19.298860 5 C px 80 17.929488 3 C s
254 -15.031636 9 C s 138 14.216212 5 C s
196 -14.071513 7 C s 225 12.977014 8 C s
51 11.885184 2 C s 167 -9.948581 6 C s
285 -7.260712 10 C py 283 -6.748069 10 C s
Vector 57 Occ=0.000000D+00 E= 2.043845D-01
MO Center= 1.6D+00, 1.5D-01, 4.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.615233 7 C s 225 -13.976367 8 C s
284 11.418859 10 C px 283 9.213267 10 C s
140 -7.797077 5 C py 80 7.742053 3 C s
255 7.762105 9 C px 254 -7.481305 9 C s
168 -5.325086 6 C px 197 -4.997691 7 C px
Vector 58 Occ=0.000000D+00 E= 2.089142D-01
MO Center= 1.5D+00, -1.1D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.557182 2 C s 139 10.640657 5 C px
167 -8.880755 6 C s 255 8.183490 9 C px
225 6.063284 8 C s 342 -5.884823 15 H s
81 5.263965 3 C px 285 -5.204076 10 C py
227 5.118566 8 C py 140 -4.831332 5 C py
Vector 59 Occ=0.000000D+00 E= 2.131517D-01
MO Center= 6.0D-01, 4.5D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.808299 2 C s 139 15.396908 5 C px
167 -12.170541 6 C s 254 -10.330998 9 C s
81 9.275355 3 C px 255 7.384372 9 C px
83 -6.843775 3 C pz 284 6.710936 10 C px
80 6.060652 3 C s 82 5.340191 3 C py
Vector 60 Occ=0.000000D+00 E= 2.172322D-01
MO Center= 4.4D-01, -1.7D-01, 1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -25.959952 8 C s 51 24.716287 2 C s
138 -16.117012 5 C s 196 12.114995 7 C s
81 10.571053 3 C px 80 -9.422656 3 C s
256 7.305108 9 C py 226 7.018509 8 C px
283 7.020024 10 C s 22 -6.764745 1 Cl s
Vector 61 Occ=0.000000D+00 E= 2.186243D-01
MO Center= -1.0D+00, -6.8D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 18.641822 9 C s 196 -15.841468 7 C s
283 8.172783 10 C s 140 7.302301 5 C py
256 7.318392 9 C py 80 -7.161614 3 C s
284 -7.145121 10 C px 352 -6.613539 16 H s
51 6.111280 2 C s 312 -5.273874 12 H s
Vector 62 Occ=0.000000D+00 E= 2.255721D-01
MO Center= -3.1D-01, -1.7D-03, 8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 10.203543 10 C s 225 -9.059779 8 C s
256 8.397394 9 C py 284 8.298090 10 C px
227 7.779704 8 C py 312 6.694781 12 H s
255 6.569435 9 C px 51 -5.237571 2 C s
285 -5.160472 10 C py 169 -4.826186 6 C py
Vector 63 Occ=0.000000D+00 E= 2.301735D-01
MO Center= 9.3D-01, -1.4D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.419843 8 C s 256 -13.244780 9 C py
283 -11.185475 10 C s 285 10.376161 10 C py
80 -9.927544 3 C s 284 -7.944909 10 C px
342 -6.962181 15 H s 302 6.618818 11 H s
227 -6.492928 8 C py 352 6.323305 16 H s
Vector 64 Occ=0.000000D+00 E= 2.371147D-01
MO Center= 5.8D-02, -4.8D-01, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 15.458544 5 C px 80 13.323937 3 C s
254 -11.998388 9 C s 81 10.537726 3 C px
22 9.632720 1 Cl s 196 -9.514110 7 C s
285 -9.501923 10 C py 167 -8.287170 6 C s
53 8.077140 2 C py 255 8.073310 9 C px
Vector 65 Occ=0.000000D+00 E= 2.441722D-01
MO Center= 1.6D+00, 4.6D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.220031 9 C s 80 -15.597750 3 C s
196 -15.445101 7 C s 284 -14.563700 10 C px
225 11.315673 8 C s 226 -7.664376 8 C px
139 -7.029950 5 C px 332 6.664802 14 H s
352 -6.694266 16 H s 168 5.792644 6 C px
Vector 66 Occ=0.000000D+00 E= 2.465755D-01
MO Center= 1.1D+00, -2.6D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -20.103018 3 C s 51 19.491022 2 C s
138 -14.774236 5 C s 254 11.946953 9 C s
226 9.377126 8 C px 196 8.394041 7 C s
225 -8.355253 8 C s 255 -7.393728 9 C px
139 -6.796006 5 C px 302 -6.440893 11 H s
Vector 67 Occ=0.000000D+00 E= 2.525739D-01
MO Center= 5.5D-01, 1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 28.534826 9 C s 51 -19.380941 2 C s
139 -18.388674 5 C px 80 -16.402301 3 C s
225 -16.119153 8 C s 167 14.174147 6 C s
168 12.940657 6 C px 196 -12.272053 7 C s
140 11.241741 5 C py 283 10.945697 10 C s
Vector 68 Occ=0.000000D+00 E= 2.585131D-01
MO Center= 1.8D+00, 1.0D+00, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.921989 2 C s 168 20.809483 6 C px
225 -19.936147 8 C s 81 16.953299 3 C px
197 15.409206 7 C px 82 14.432115 3 C py
196 -12.588146 7 C s 169 12.173317 6 C py
198 -9.525130 7 C py 227 -8.924742 8 C py
Vector 69 Occ=0.000000D+00 E= 2.617910D-01
MO Center= 1.4D+00, 4.9D-01, -3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.718178 7 C s 51 6.150250 2 C s
254 -6.056791 9 C s 284 4.757701 10 C px
168 -4.267614 6 C px 167 -4.211444 6 C s
228 -3.927219 8 C pz 83 -3.533948 3 C pz
139 3.448696 5 C px 199 3.319093 7 C pz
Vector 70 Occ=0.000000D+00 E= 2.658212D-01
MO Center= 9.9D-01, 4.3D-01, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.301784 9 C s 80 -6.594795 3 C s
225 -6.079475 8 C s 285 6.085726 10 C py
352 5.917982 16 H s 139 -5.068675 5 C px
196 -3.822286 7 C s 342 -3.562521 15 H s
168 3.480018 6 C px 52 -2.965282 2 C px
Vector 71 Occ=0.000000D+00 E= 2.693955D-01
MO Center= 9.3D-01, 1.0D+00, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.039025 9 C s 139 7.601747 5 C px
169 7.551080 6 C py 322 -6.619664 13 H s
22 6.145503 1 Cl s 140 -5.341899 5 C py
82 5.102923 3 C py 80 4.123516 3 C s
168 -3.885511 6 C px 227 -3.830802 8 C py
Vector 72 Occ=0.000000D+00 E= 2.752610D-01
MO Center= 8.6D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.552380 2 C s 80 -9.025766 3 C s
284 -7.431631 10 C px 254 5.769448 9 C s
82 5.737723 3 C py 196 -5.734157 7 C s
140 4.596017 5 C py 168 4.505457 6 C px
83 -4.240752 3 C pz 141 4.054290 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.792843D-01
MO Center= 1.8D+00, 4.8D-01, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.497488 8 C s 51 -17.798387 2 C s
197 -10.492357 7 C px 81 -9.701581 3 C px
168 -9.427938 6 C px 82 -7.929998 3 C py
352 -7.603012 16 H s 255 -7.088391 9 C px
198 5.620751 7 C py 227 5.371197 8 C py
Vector 74 Occ=0.000000D+00 E= 2.856781D-01
MO Center= 1.4D+00, -4.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.053979 8 C py 254 12.515048 9 C s
80 -11.779206 3 C s 168 -9.414490 6 C px
352 8.988610 16 H s 51 8.630483 2 C s
255 8.656252 9 C px 167 -8.339966 6 C s
285 7.881029 10 C py 138 -7.445478 5 C s
Vector 75 Occ=0.000000D+00 E= 2.929746D-01
MO Center= 6.8D-01, 3.6D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.452496 8 C s 196 14.501975 7 C s
227 -14.334510 8 C py 283 -13.658774 10 C s
80 -12.821109 3 C s 284 -12.810664 10 C px
51 12.601207 2 C s 255 -12.348571 9 C px
256 -9.564821 9 C py 254 -7.448004 9 C s
Vector 76 Occ=0.000000D+00 E= 2.990837D-01
MO Center= 6.1D-01, 7.0D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.403295 2 C s 225 -16.892771 8 C s
283 8.513164 10 C s 22 -8.085429 1 Cl s
254 7.098314 9 C s 256 5.986847 9 C py
83 -5.312988 3 C pz 140 5.111751 5 C py
139 4.605657 5 C px 196 -4.275405 7 C s
Vector 77 Occ=0.000000D+00 E= 3.088429D-01
MO Center= 4.4D-01, 2.7D-02, 9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 33.319616 9 C s 51 -25.877454 2 C s
225 -19.805282 8 C s 283 19.688259 10 C s
139 -18.542663 5 C px 81 -16.242815 3 C px
227 14.634743 8 C py 285 12.786899 10 C py
80 -11.810789 3 C s 167 10.770188 6 C s
Vector 78 Occ=0.000000D+00 E= 3.153102D-01
MO Center= 1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 27.758457 3 C s 196 -26.089783 7 C s
225 -23.327698 8 C s 138 16.424748 5 C s
22 -13.950658 1 Cl s 140 12.526562 5 C py
256 12.187579 9 C py 283 12.085567 10 C s
168 10.656815 6 C px 285 -10.629790 10 C py
Vector 79 Occ=0.000000D+00 E= 3.235695D-01
MO Center= 1.4D-01, -2.7D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 40.496294 2 C s 80 -34.804207 3 C s
254 34.560672 9 C s 225 -29.112154 8 C s
138 -23.488269 5 C s 140 16.149080 5 C py
168 12.400115 6 C px 283 11.788711 10 C s
226 10.434321 8 C px 139 -9.513113 5 C px
Vector 80 Occ=0.000000D+00 E= 3.277263D-01
MO Center= 1.1D+00, 1.0D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 61.243177 8 C s 51 48.628180 2 C s
196 -45.547279 7 C s 283 -33.121878 10 C s
167 -30.970041 6 C s 82 19.250425 3 C py
81 18.224772 3 C px 139 14.354650 5 C px
198 11.967429 7 C py 80 -11.608733 3 C s
Vector 81 Occ=0.000000D+00 E= 3.344440D-01
MO Center= 1.5D+00, 7.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -48.948408 9 C s 196 47.619199 7 C s
227 -39.981561 8 C py 283 -37.450977 10 C s
225 27.497734 8 C s 255 -24.807094 9 C px
256 -23.269715 9 C py 197 13.539606 7 C px
198 -10.080113 7 C py 167 9.429013 6 C s
Vector 82 Occ=0.000000D+00 E= 3.395291D-01
MO Center= 6.4D-01, 2.0D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 35.560344 3 C s 139 27.780811 5 C px
167 -26.734776 6 C s 255 23.935391 9 C px
227 22.168922 8 C py 254 -22.116702 9 C s
138 17.153252 5 C s 284 16.668555 10 C px
285 -13.473354 10 C py 140 -13.398398 5 C py
Vector 83 Occ=0.000000D+00 E= 3.444262D-01
MO Center= 8.7D-01, 2.5D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 38.916959 9 C s 139 -32.334442 5 C px
225 -31.947473 8 C s 283 28.893525 10 C s
138 -23.637276 5 C s 80 -20.166119 3 C s
227 18.731380 8 C py 256 17.460119 9 C py
197 -13.218055 7 C px 51 -11.843435 2 C s
Vector 84 Occ=0.000000D+00 E= 3.532386D-01
MO Center= 1.2D+00, 2.2D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -43.291158 8 C py 255 -42.191002 9 C px
167 41.479593 6 C s 80 -36.425607 3 C s
284 -36.061337 10 C px 283 -34.154613 10 C s
139 -29.317891 5 C px 197 27.611138 7 C px
225 23.209609 8 C s 140 22.351209 5 C py
Vector 85 Occ=0.000000D+00 E= 3.617085D-01
MO Center= 1.1D+00, 9.6D-01, -3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 75.553816 7 C s 225 -46.642328 8 C s
284 46.585425 10 C px 168 -44.204404 6 C px
283 38.185391 10 C s 138 -37.561261 5 C s
197 -34.515016 7 C px 167 -33.158289 6 C s
140 -32.125845 5 C py 255 31.128916 9 C px
Vector 86 Occ=0.000000D+00 E= 3.694477D-01
MO Center= 7.6D-01, 3.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 31.236093 6 C s 227 -29.894665 8 C py
168 23.698352 6 C px 255 -22.532018 9 C px
284 -22.639027 10 C px 197 22.231274 7 C px
256 -17.332311 9 C py 283 -16.943504 10 C s
139 -15.858491 5 C px 198 -14.566517 7 C py
Vector 87 Occ=0.000000D+00 E= 3.823353D-01
MO Center= 8.4D-01, 1.2D+00, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 60.260705 6 C px 197 47.263561 7 C px
227 -44.497979 8 C py 80 37.537731 3 C s
254 -37.313261 9 C s 169 36.601822 6 C py
196 -34.794518 7 C s 225 -33.048088 8 C s
51 31.479756 2 C s 138 29.010641 5 C s
Vector 88 Occ=0.000000D+00 E= 3.966820D-01
MO Center= -5.0D-01, -2.8D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 69.241530 2 C s 168 27.884997 6 C px
227 -25.676798 8 C py 197 21.643694 7 C px
225 -21.577856 8 C s 255 -19.032521 9 C px
22 -17.225048 1 Cl s 80 -16.575348 3 C s
81 16.077810 3 C px 169 15.402698 6 C py
Vector 89 Occ=0.000000D+00 E= 4.035791D-01
MO Center= 6.3D-01, -1.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 54.012482 7 C s 138 -27.157998 5 C s
168 -26.688924 6 C px 284 21.317333 10 C px
197 -18.879718 7 C px 51 16.959648 2 C s
140 -17.008175 5 C py 225 -13.952738 8 C s
169 -13.349929 6 C py 167 -12.927630 6 C s
Vector 90 Occ=0.000000D+00 E= 4.136274D-01
MO Center= 4.5D-01, 2.6D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 16.456110 7 C s 80 -12.403335 3 C s
168 -12.413968 6 C px 138 -10.785231 5 C s
256 10.079025 9 C py 139 -8.572080 5 C px
342 8.050864 15 H s 81 -7.665818 3 C px
255 -6.701597 9 C px 51 5.200100 2 C s
Vector 91 Occ=0.000000D+00 E= 4.151067D-01
MO Center= -3.0D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 41.941989 2 C s 168 18.740369 6 C px
196 -16.764550 7 C s 82 16.007069 3 C py
80 -15.692303 3 C s 284 -13.745280 10 C px
254 12.961846 9 C s 256 -12.257785 9 C py
283 -11.479859 10 C s 22 -8.295866 1 Cl s
Vector 92 Occ=0.000000D+00 E= 4.188589D-01
MO Center= 2.0D+00, 5.5D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.069778 3 C s 254 -24.525840 9 C s
138 18.581585 5 C s 139 16.077001 5 C px
226 -14.710697 8 C px 169 12.613258 6 C py
255 11.246441 9 C px 196 -10.062184 7 C s
332 9.062937 14 H s 284 8.778834 10 C px
Vector 93 Occ=0.000000D+00 E= 4.343266D-01
MO Center= -4.3D-01, 9.6D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.945760 7 C s 254 -23.759836 9 C s
168 -19.451775 6 C px 225 19.524069 8 C s
140 -16.503011 5 C py 139 15.207945 5 C px
256 -10.832248 9 C py 167 -10.284633 6 C s
283 -10.237134 10 C s 51 8.776843 2 C s
Vector 94 Occ=0.000000D+00 E= 4.428633D-01
MO Center= 1.1D-01, 4.7D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.966954 8 C s 254 -14.229655 9 C s
283 -14.068765 10 C s 82 12.985287 3 C py
51 11.669611 2 C s 256 -11.436194 9 C py
139 10.618038 5 C px 140 -7.217969 5 C py
227 -7.217435 8 C py 167 -5.886699 6 C s
Vector 95 Occ=0.000000D+00 E= 4.545717D-01
MO Center= -8.1D-01, 6.2D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.623620 2 C s 139 14.114018 5 C px
167 -13.675457 6 C s 284 13.687192 10 C px
285 -12.974679 10 C py 80 12.530273 3 C s
81 12.153974 3 C px 254 -11.202552 9 C s
256 10.822213 9 C py 83 -8.638567 3 C pz
Vector 96 Occ=0.000000D+00 E= 4.676578D-01
MO Center= -1.5D-01, 4.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 24.270719 6 C px 225 -24.118313 8 C s
51 18.402308 2 C s 254 16.921096 9 C s
196 -16.669667 7 C s 140 14.697899 5 C py
167 12.939564 6 C s 226 10.965676 8 C px
197 10.789969 7 C px 80 -10.587914 3 C s
Vector 97 Occ=0.000000D+00 E= 4.850822D-01
MO Center= -3.0D-01, 6.8D-01, 9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.205565 8 C s 80 -25.950048 3 C s
168 -23.353316 6 C px 196 20.239428 7 C s
167 -14.895708 6 C s 138 -13.337351 5 C s
283 -13.322121 10 C s 140 -12.964535 5 C py
226 -12.395299 8 C px 197 -11.053474 7 C px
Vector 98 Occ=0.000000D+00 E= 4.937297D-01
MO Center= -1.3D+00, -5.2D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.043677 2 C s 167 -13.670800 6 C s
255 10.047302 9 C px 168 -9.804237 6 C px
227 9.322244 8 C py 139 8.531665 5 C px
285 -8.150570 10 C py 284 7.244829 10 C px
197 -6.573137 7 C px 47 -6.014540 2 C s
Vector 99 Occ=0.000000D+00 E= 4.973014D-01
MO Center= 1.6D+00, 2.6D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.066694 2 C s 284 11.559202 10 C px
225 -9.406498 8 C s 167 -9.085982 6 C s
81 7.788140 3 C px 196 6.865368 7 C s
138 -6.253231 5 C s 169 6.195901 6 C py
250 -5.716438 9 C s 254 -5.708700 9 C s
Vector 100 Occ=0.000000D+00 E= 5.096963D-01
MO Center= -8.1D-01, -4.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.996632 2 C s 80 11.000428 3 C s
254 -9.612958 9 C s 285 -9.423692 10 C py
81 9.161715 3 C px 284 7.691873 10 C px
352 -6.897153 16 H s 225 -6.353064 8 C s
167 -6.135135 6 C s 256 5.575010 9 C py
Vector 101 Occ=0.000000D+00 E= 5.180058D-01
MO Center= -1.5D+00, -7.3D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.267303 3 C s 196 -10.897757 7 C s
139 10.489608 5 C px 167 -9.657630 6 C s
255 9.050848 9 C px 227 8.834337 8 C py
81 7.725274 3 C px 76 6.848763 3 C s
82 6.404306 3 C py 138 5.942440 5 C s
Vector 102 Occ=0.000000D+00 E= 5.284868D-01
MO Center= 1.0D-01, -8.6D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.301779 7 C s 254 -13.783489 9 C s
168 -11.894973 6 C px 284 11.259198 10 C px
140 -11.113739 5 C py 139 10.753765 5 C px
255 10.302683 9 C px 167 -9.984038 6 C s
80 8.544724 3 C s 227 6.608505 8 C py
Vector 103 Occ=0.000000D+00 E= 5.423352D-01
MO Center= -5.7D-01, -3.3D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 14.741228 2 C s 196 11.867248 7 C s
167 -8.371246 6 C s 138 -8.036788 5 C s
82 7.307198 3 C py 284 7.329299 10 C px
225 -7.156640 8 C s 140 -6.217656 5 C py
81 6.161718 3 C px 254 -5.510287 9 C s
Vector 104 Occ=0.000000D+00 E= 5.562311D-01
MO Center= 6.2D-01, -2.9D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.731916 3 C s 254 -22.223698 9 C s
138 21.756742 5 C s 139 17.986375 5 C px
225 15.764111 8 C s 283 -12.522759 10 C s
196 -11.312553 7 C s 169 10.653561 6 C py
227 -8.616224 8 C py 197 8.558031 7 C px
Vector 105 Occ=0.000000D+00 E= 5.603455D-01
MO Center= -1.2D+00, -8.1D-01, 2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -13.695969 7 C s 51 13.329104 2 C s
139 11.604511 5 C px 168 11.072049 6 C px
197 8.432810 7 C px 283 -7.745858 10 C s
169 7.405515 6 C py 81 7.296748 3 C px
227 -7.217517 8 C py 82 6.432947 3 C py
Vector 106 Occ=0.000000D+00 E= 5.658852D-01
MO Center= -3.2D-01, -9.6D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 7.920722 6 C s 82 -6.273246 3 C py
81 -5.542189 3 C px 140 5.360509 5 C py
279 5.053387 10 C s 51 -4.800553 2 C s
163 -4.642806 6 C s 134 4.414774 5 C s
197 3.835325 7 C px 47 3.747047 2 C s
Vector 107 Occ=0.000000D+00 E= 5.800757D-01
MO Center= -3.1D-01, -5.7D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 16.815026 9 C s 80 -10.512962 3 C s
139 -9.129220 5 C px 283 8.519533 10 C s
227 7.953489 8 C py 138 -6.924326 5 C s
197 -5.529040 7 C px 134 5.137266 5 C s
169 -4.969317 6 C py 250 -4.594425 9 C s
Vector 108 Occ=0.000000D+00 E= 5.823097D-01
MO Center= 3.1D-01, 1.3D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.552225 2 C s 163 6.738248 6 C s
225 -4.977205 8 C s 254 4.697052 9 C s
196 -4.207451 7 C s 168 4.129219 6 C px
250 -3.865545 9 C s 134 3.779665 5 C s
76 3.327484 3 C s 109 -3.338197 4 O s
Vector 109 Occ=0.000000D+00 E= 5.937275D-01
MO Center= -1.0D+00, -6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.320587 7 C s 139 -10.066546 5 C px
51 -7.191118 2 C s 225 -6.693125 8 C s
138 -6.530797 5 C s 82 -6.283026 3 C py
168 -6.086088 6 C px 284 4.447519 10 C px
76 -3.847627 3 C s 22 -3.530697 1 Cl s
Vector 110 Occ=0.000000D+00 E= 6.043677D-01
MO Center= 3.0D-01, -5.2D-01, -8.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 7.059094 1 Cl s 279 5.571316 10 C s
51 -4.648556 2 C s 76 4.670222 3 C s
53 4.316268 2 C py 352 4.293953 16 H s
81 4.260168 3 C px 221 -3.922165 8 C s
255 3.546194 9 C px 82 3.266223 3 C py
Vector 111 Occ=0.000000D+00 E= 6.126251D-01
MO Center= 8.4D-02, -3.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.021558 3 C s 284 19.321099 10 C px
255 16.598802 9 C px 167 -14.291784 6 C s
227 14.147241 8 C py 254 -11.999926 9 C s
283 11.526454 10 C s 168 -11.387258 6 C px
197 -9.229662 7 C px 140 -9.093888 5 C py
Vector 112 Occ=0.000000D+00 E= 6.188657D-01
MO Center= -7.1D-01, -6.0D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -12.453313 10 C s 168 11.905756 6 C px
227 -11.663512 8 C py 255 -9.788790 9 C px
225 8.760715 8 C s 197 8.474546 7 C px
256 -7.816187 9 C py 284 -6.781927 10 C px
167 6.703935 6 C s 22 5.686350 1 Cl s
Vector 113 Occ=0.000000D+00 E= 6.243296D-01
MO Center= 5.3D-01, -8.3D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.903841 8 C s 196 -9.128792 7 C s
51 8.537237 2 C s 22 -7.135191 1 Cl s
279 6.215187 10 C s 76 -4.578265 3 C s
254 4.600523 9 C s 283 -4.511438 10 C s
138 4.488265 5 C s 140 3.542864 5 C py
Vector 114 Occ=0.000000D+00 E= 6.400109D-01
MO Center= 7.0D-01, -1.7D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 17.694895 6 C px 283 -17.518463 10 C s
196 -16.486760 7 C s 227 -14.408274 8 C py
51 13.225358 2 C s 197 12.922580 7 C px
255 -11.812046 9 C px 284 -11.785592 10 C px
256 -11.657974 9 C py 225 11.136809 8 C s
Vector 115 Occ=0.000000D+00 E= 6.477633D-01
MO Center= 1.3D+00, 4.8D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 17.674594 3 C s 284 13.408906 10 C px
283 13.119886 10 C s 254 -12.706725 9 C s
255 11.351521 9 C px 225 -10.735654 8 C s
139 10.481207 5 C px 196 10.472081 7 C s
168 -10.283826 6 C px 285 -9.675755 10 C py
Vector 116 Occ=0.000000D+00 E= 6.487680D-01
MO Center= -5.6D-01, -1.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 14.563664 6 C s 168 11.815892 6 C px
197 9.593391 7 C px 225 -9.517506 8 C s
196 -8.598453 7 C s 284 -8.150206 10 C px
227 -7.908499 8 C py 139 -6.880760 5 C px
169 6.332975 6 C py 140 5.915603 5 C py
Vector 117 Occ=0.000000D+00 E= 6.612150D-01
MO Center= 8.6D-01, 5.9D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.359263 7 C s 254 -12.302033 9 C s
284 9.246814 10 C px 80 8.866553 3 C s
225 -7.744692 8 C s 140 -7.637668 5 C py
167 -7.522596 6 C s 221 -7.195557 8 C s
250 6.510466 9 C s 279 -6.187915 10 C s
Vector 118 Occ=0.000000D+00 E= 6.742723D-01
MO Center= 7.9D-01, -3.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.305654 8 C s 47 7.490343 2 C s
254 7.521491 9 C s 22 -5.924929 1 Cl s
196 -5.548258 7 C s 139 -4.923746 5 C px
284 -4.297689 10 C px 227 4.196861 8 C py
51 -4.157693 2 C s 76 -3.876124 3 C s
Vector 119 Occ=0.000000D+00 E= 6.779375D-01
MO Center= 8.7D-01, 2.5D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 21.383211 2 C s 168 16.779401 6 C px
196 -15.884149 7 C s 80 -15.155438 3 C s
254 14.500663 9 C s 284 -12.075999 10 C px
140 11.630361 5 C py 227 -11.119027 8 C py
197 11.004573 7 C px 255 -10.466443 9 C px
Vector 120 Occ=0.000000D+00 E= 6.829990D-01
MO Center= 1.7D-01, 1.5D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.438790 5 C px 138 10.176760 5 C s
47 10.052849 2 C s 225 9.865354 8 C s
196 -9.349494 7 C s 51 8.983466 2 C s
254 -7.719635 9 C s 80 6.661704 3 C s
283 -6.581715 10 C s 169 5.899738 6 C py
Vector 121 Occ=0.000000D+00 E= 6.881235D-01
MO Center= 4.3D-01, 3.9D-02, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.138537 2 C s 225 -15.222240 8 C s
284 11.452557 10 C px 139 10.832778 5 C px
80 9.359603 3 C s 81 9.199774 3 C px
283 8.716636 10 C s 256 8.412056 9 C py
167 -7.888075 6 C s 285 -7.167532 10 C py
Vector 122 Occ=0.000000D+00 E= 7.039550D-01
MO Center= 1.1D+00, 2.8D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 15.480891 8 C s 196 -10.078982 7 C s
283 -6.578675 10 C s 284 -6.578983 10 C px
138 6.286874 5 C s 6 4.750768 1 Cl s
22 -3.313690 1 Cl s 256 -2.859843 9 C py
250 2.827088 9 C s 47 2.483468 2 C s
Vector 123 Occ=0.000000D+00 E= 7.094816D-01
MO Center= -1.5D-01, -2.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.856583 9 C s 80 20.287784 3 C s
284 13.071374 10 C px 196 11.186813 7 C s
51 -8.809523 2 C s 225 -8.316934 8 C s
139 8.188654 5 C px 140 -8.029701 5 C py
255 7.152134 9 C px 6 6.383632 1 Cl s
Vector 124 Occ=0.000000D+00 E= 7.200955D-01
MO Center= 1.1D+00, 1.0D+00, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.013000 8 C s 196 -10.053055 7 C s
284 -7.078589 10 C px 51 -6.189939 2 C s
283 -5.011633 10 C s 254 4.855975 9 C s
138 4.736863 5 C s 76 -3.562386 3 C s
80 -3.276705 3 C s 81 -3.254242 3 C px
Vector 125 Occ=0.000000D+00 E= 7.251172D-01
MO Center= 8.3D-01, -3.2D-02, 1.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 7.380540 3 C s 80 -5.690503 3 C s
283 -5.209553 10 C s 225 4.988258 8 C s
255 -5.002927 9 C px 227 -4.738879 8 C py
279 4.342612 10 C s 284 -4.287060 10 C px
6 -4.131695 1 Cl s 256 -3.718203 9 C py
Vector 126 Occ=0.000000D+00 E= 7.286843D-01
MO Center= 2.0D+00, 1.1D+00, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.140282 8 C s 51 15.347439 2 C s
192 -9.632724 7 C s 255 9.278203 9 C px
82 8.405891 3 C py 81 8.271248 3 C px
76 -7.898887 3 C s 283 7.434623 10 C s
140 -6.622940 5 C py 227 6.229384 8 C py
Vector 127 Occ=0.000000D+00 E= 7.480200D-01
MO Center= 1.5D-01, -5.9D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.028278 2 C s 80 -16.999505 3 C s
284 -14.511749 10 C px 255 -13.317501 9 C px
76 -12.385698 3 C s 227 -11.445165 8 C py
168 10.621582 6 C px 254 9.996409 9 C s
140 9.026657 5 C py 197 8.781322 7 C px
Vector 128 Occ=0.000000D+00 E= 7.565622D-01
MO Center= 7.6D-01, 5.6D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.345593 2 C s 168 10.525457 6 C px
80 10.359399 3 C s 225 -8.988342 8 C s
81 8.925990 3 C px 196 -8.963182 7 C s
279 8.009837 10 C s 254 -7.690092 9 C s
250 -7.585969 9 C s 169 7.423215 6 C py
Vector 129 Occ=0.000000D+00 E= 7.673846D-01
MO Center= 1.2D+00, 3.3D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.422642 2 C s 225 -14.714532 8 C s
196 13.839210 7 C s 227 -12.930258 8 C py
80 -12.537474 3 C s 167 11.259808 6 C s
138 -11.201925 5 C s 255 -11.010694 9 C px
139 -10.917851 5 C px 197 8.424762 7 C px
Vector 130 Occ=0.000000D+00 E= 7.704299D-01
MO Center= 1.1D+00, 1.5D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 20.228114 3 C s 51 -16.815047 2 C s
284 9.723246 10 C px 254 -9.349641 9 C s
138 8.781574 5 C s 225 -7.316744 8 C s
256 6.999424 9 C py 285 -6.417682 10 C py
283 5.996561 10 C s 255 5.959043 9 C px
Vector 131 Occ=0.000000D+00 E= 7.798032D-01
MO Center= 6.1D-01, 1.0D-01, -8.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 17.429754 2 C s 139 15.446848 5 C px
80 14.786560 3 C s 254 -13.779064 9 C s
285 -9.885247 10 C py 163 9.037608 6 C s
81 8.284211 3 C px 167 -8.186720 6 C s
192 -7.611273 7 C s 196 -7.207785 7 C s
Vector 132 Occ=0.000000D+00 E= 7.828188D-01
MO Center= 2.0D+00, 3.3D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.744443 8 C s 196 -18.769436 7 C s
51 -18.238305 2 C s 221 -15.965298 8 C s
284 -13.060751 10 C px 226 -11.138699 8 C px
138 10.966247 5 C s 283 -10.815668 10 C s
250 10.337378 9 C s 254 8.252424 9 C s
Vector 133 Occ=0.000000D+00 E= 7.927553D-01
MO Center= 1.6D+00, 6.3D-02, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.606708 8 C s 283 -22.543773 10 C s
254 -22.326026 9 C s 221 -14.747110 8 C s
139 14.429847 5 C px 138 14.270498 5 C s
80 12.352210 3 C s 250 11.585229 9 C s
256 -10.842761 9 C py 227 -8.763534 8 C py
Vector 134 Occ=0.000000D+00 E= 8.005275D-01
MO Center= 1.0D+00, -6.4D-03, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 37.219798 7 C s 51 -17.843799 2 C s
139 -17.674028 5 C px 225 -16.007716 8 C s
138 -14.892813 5 C s 192 -12.506891 7 C s
168 -11.331544 6 C px 163 10.096690 6 C s
167 9.333588 6 C s 80 -8.641267 3 C s
Vector 135 Occ=0.000000D+00 E= 8.102568D-01
MO Center= 4.9D-02, 2.0D-02, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.653187 2 C s 80 -10.244768 3 C s
138 -10.265232 5 C s 196 8.355496 7 C s
22 -7.171912 1 Cl s 221 6.896095 8 C s
225 -6.152550 8 C s 192 -5.310830 7 C s
54 -4.852618 2 C pz 301 -4.344734 11 H s
Vector 136 Occ=0.000000D+00 E= 8.120876D-01
MO Center= 8.0D-01, -8.9D-02, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 33.837530 2 C s 196 23.846721 7 C s
138 -13.882574 5 C s 254 -11.397959 9 C s
82 9.467369 3 C py 80 -9.337238 3 C s
167 -8.887428 6 C s 226 8.443136 8 C px
285 8.145185 10 C py 81 8.040202 3 C px
Vector 137 Occ=0.000000D+00 E= 8.202431D-01
MO Center= 1.3D+00, 5.2D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -20.385600 9 C s 225 19.880698 8 C s
139 14.711611 5 C px 196 14.675805 7 C s
168 -14.163965 6 C px 140 -12.288572 5 C py
167 -12.121901 6 C s 256 -10.445017 9 C py
283 -10.096105 10 C s 250 9.049136 9 C s
Vector 138 Occ=0.000000D+00 E= 8.280875D-01
MO Center= 1.5D+00, 1.3D+00, -1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.904206 8 C s 254 -17.041731 9 C s
139 12.246047 5 C px 80 11.820959 3 C s
168 -10.674007 6 C px 226 -10.486914 8 C px
283 -9.748031 10 C s 138 9.114427 5 C s
140 -8.389600 5 C py 169 7.799886 6 C py
Vector 139 Occ=0.000000D+00 E= 8.293817D-01
MO Center= 1.1D+00, 6.7D-01, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.660542 8 C s 167 12.211683 6 C s
168 12.049828 6 C px 254 11.440757 9 C s
139 -9.887571 5 C px 192 -8.908992 7 C s
140 8.602844 5 C py 80 -8.127219 3 C s
284 -8.137192 10 C px 250 7.399048 9 C s
Vector 140 Occ=0.000000D+00 E= 8.421808D-01
MO Center= 7.5D-01, 8.8D-02, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 21.042488 9 C s 80 -13.942879 3 C s
196 -13.130020 7 C s 139 -10.563907 5 C px
140 9.146364 5 C py 134 7.836680 5 C s
51 7.535258 2 C s 284 -7.225246 10 C px
168 6.361133 6 C px 221 -5.411063 8 C s
Vector 141 Occ=0.000000D+00 E= 8.523443D-01
MO Center= 5.0D-01, 2.2D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.408493 9 C s 225 -11.641418 8 C s
134 -11.222065 5 C s 256 9.741078 9 C py
76 9.312764 3 C s 283 9.352929 10 C s
196 -8.952078 7 C s 250 -8.240286 9 C s
51 7.902266 2 C s 227 5.877860 8 C py
Vector 142 Occ=0.000000D+00 E= 8.543517D-01
MO Center= 9.6D-01, 3.2D-01, 8.7D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 13.024241 9 C s 76 -11.574640 3 C s
51 -9.686873 2 C s 196 -9.703068 7 C s
168 8.704394 6 C px 167 8.416853 6 C s
284 -8.359565 10 C px 279 -7.898428 10 C s
80 -6.795716 3 C s 139 -6.111194 5 C px
Vector 143 Occ=0.000000D+00 E= 8.701438D-01
MO Center= 7.5D-01, 1.2D-01, -9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.225725 5 C s 80 -6.818458 3 C s
192 -6.094861 7 C s 196 5.689441 7 C s
225 5.429355 8 C s 221 -4.925464 8 C s
138 -3.599287 5 C s 281 -3.554766 10 C py
81 -3.535477 3 C px 169 -3.544822 6 C py
Vector 144 Occ=0.000000D+00 E= 8.772335D-01
MO Center= 8.4D-01, 4.7D-01, -2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.492396 6 C s 51 8.109345 2 C s
196 -7.840930 7 C s 225 6.173137 8 C s
254 5.054435 9 C s 76 -5.014940 3 C s
279 -4.325042 10 C s 82 3.905745 3 C py
284 -3.910265 10 C px 167 -3.673915 6 C s
Vector 145 Occ=0.000000D+00 E= 8.866854D-01
MO Center= 5.0D-01, 5.3D-01, -4.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 12.761708 3 C s 138 8.808822 5 C s
279 8.206994 10 C s 196 -7.274201 7 C s
254 -6.754258 9 C s 168 6.128383 6 C px
163 -5.979590 6 C s 197 5.712476 7 C px
225 -4.573457 8 C s 139 4.254920 5 C px
Vector 146 Occ=0.000000D+00 E= 9.101339D-01
MO Center= 6.4D-01, 2.8D-01, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.134721 3 C s 139 4.414934 5 C px
284 4.166829 10 C px 254 -3.990764 9 C s
192 3.399830 7 C s 255 3.030223 9 C px
6 -2.702534 1 Cl s 283 2.678848 10 C s
168 -2.650637 6 C px 167 -2.605417 6 C s
Vector 147 Occ=0.000000D+00 E= 9.225102D-01
MO Center= 1.5D+00, 3.1D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.247470 6 C s 192 -15.866488 7 C s
279 15.045877 10 C s 250 -14.208272 9 C s
134 -13.358628 5 C s 221 12.587528 8 C s
227 8.394613 8 C py 254 7.864335 9 C s
255 6.724548 9 C px 225 -6.031865 8 C s
Vector 148 Occ=0.000000D+00 E= 9.382385D-01
MO Center= 3.0D-01, 8.8D-02, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 12.952619 6 C s 192 -12.757919 7 C s
51 8.281719 2 C s 80 -7.427346 3 C s
227 -6.597858 8 C py 168 6.286276 6 C px
255 -6.049733 9 C px 134 -5.768681 5 C s
221 5.424961 8 C s 139 -5.383799 5 C px
Vector 149 Occ=0.000000D+00 E= 9.602855D-01
MO Center= 9.3D-01, 1.4D-01, -2.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 11.261165 5 C px 196 -11.057023 7 C s
51 10.705312 2 C s 80 9.980939 3 C s
47 -8.107541 2 C s 192 7.091630 7 C s
138 6.951462 5 C s 254 -5.727164 9 C s
168 5.496248 6 C px 81 5.236074 3 C px
Vector 150 Occ=0.000000D+00 E= 9.637034D-01
MO Center= 4.7D-01, -9.4D-02, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.684642 8 C py 80 10.699778 3 C s
283 10.222190 10 C s 255 9.669441 9 C px
284 9.558814 10 C px 225 -7.540785 8 C s
51 -7.426640 2 C s 256 7.141828 9 C py
197 -6.797006 7 C px 167 -6.564895 6 C s
Vector 151 Occ=0.000000D+00 E= 9.731013D-01
MO Center= 9.4D-01, 7.3D-01, -9.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 12.006058 2 C s 168 -11.964365 6 C px
225 10.824149 8 C s 197 -9.935882 7 C px
227 9.544485 8 C py 167 -8.162572 6 C s
165 7.452006 6 C py 51 -6.671743 2 C s
80 -6.420233 3 C s 221 -5.906278 8 C s
Vector 152 Occ=0.000000D+00 E= 9.928709D-01
MO Center= 6.2D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 7.456800 6 C px 283 -7.333815 10 C s
51 6.550632 2 C s 196 -6.415442 7 C s
227 -5.530244 8 C py 197 5.045421 7 C px
82 4.669479 3 C py 225 4.595463 8 C s
81 4.371217 3 C px 163 4.357397 6 C s
Vector 153 Occ=0.000000D+00 E= 1.011013D+00
MO Center= 5.9D-01, 6.7D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.468912 8 C s 134 4.688181 5 C s
196 3.516111 7 C s 168 -3.056125 6 C px
279 -2.764303 10 C s 80 -2.569386 3 C s
81 -2.315665 3 C px 139 -1.948943 5 C px
283 -1.953606 10 C s 51 -1.849519 2 C s
Vector 154 Occ=0.000000D+00 E= 1.018496D+00
MO Center= 4.5D-01, 1.3D-01, 9.0D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.852176 5 C py 163 -10.672700 6 C s
284 9.929257 10 C px 167 -8.713455 6 C s
280 -8.735864 10 C px 168 -8.292136 6 C px
227 7.991073 8 C py 255 7.705511 9 C px
47 -7.568150 2 C s 80 7.380031 3 C s
Vector 155 Occ=0.000000D+00 E= 1.035417D+00
MO Center= 6.1D-01, 3.5D-01, 3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 10.299983 2 C s 192 -9.227656 7 C s
279 7.097373 10 C s 51 -6.256150 2 C s
250 -5.671818 9 C s 221 5.070278 8 C s
167 4.902223 6 C s 76 -4.847233 3 C s
284 -4.302687 10 C px 225 4.151733 8 C s
Vector 156 Occ=0.000000D+00 E= 1.077737D+00
MO Center= 5.0D-01, -8.5D-03, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.396753 5 C s 76 -8.709142 3 C s
51 -5.466102 2 C s 225 4.597571 8 C s
254 4.406375 9 C s 284 -4.314978 10 C px
196 -4.098170 7 C s 77 -3.963866 3 C px
163 -3.749741 6 C s 279 -3.168147 10 C s
Vector 157 Occ=0.000000D+00 E= 1.086043D+00
MO Center= 3.8D-01, 2.2D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.682412 5 C s 136 -8.245992 5 C py
78 7.602284 3 C py 254 7.028591 9 C s
109 -5.884095 4 O s 139 -5.597416 5 C px
163 5.478493 6 C s 168 -4.894683 6 C px
80 -4.178713 3 C s 227 4.153427 8 C py
Vector 158 Occ=0.000000D+00 E= 1.133741D+00
MO Center= 1.1D+00, 3.2D-03, 8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -19.404931 9 C s 221 18.965062 8 C s
192 -18.378262 7 C s 134 -17.065376 5 C s
279 15.948538 10 C s 163 14.344084 6 C s
252 -9.690984 9 C py 222 -8.727240 8 C px
47 7.987349 2 C s 80 8.008086 3 C s
Vector 159 Occ=0.000000D+00 E= 1.149707D+00
MO Center= 8.7D-01, 2.9D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.654750 10 C s 250 -11.846763 9 C s
136 6.837390 5 C py 221 6.810539 8 C s
135 -5.974869 5 C px 281 5.819623 10 C py
163 -4.881938 6 C s 168 4.856302 6 C px
227 -4.766476 8 C py 197 4.727932 7 C px
Vector 160 Occ=0.000000D+00 E= 1.153885D+00
MO Center= 1.2D-01, -1.0D-02, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 7.648768 5 C px 163 -6.378085 6 C s
77 5.886728 3 C px 76 5.433117 3 C s
168 -5.106602 6 C px 196 4.885911 7 C s
250 4.784201 9 C s 284 4.778098 10 C px
283 4.748143 10 C s 192 4.409927 7 C s
Vector 161 Occ=0.000000D+00 E= 1.167923D+00
MO Center= 4.7D-01, 1.5D-01, -1.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 18.917375 10 C s 250 -12.236226 9 C s
221 11.187945 8 C s 254 10.929550 9 C s
80 -8.692738 3 C s 192 -8.583114 7 C s
139 -8.256176 5 C px 281 8.100208 10 C py
136 7.468888 5 C py 135 -6.151653 5 C px
Vector 162 Occ=0.000000D+00 E= 1.182148D+00
MO Center= 2.8D-01, 1.2D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 10.304208 3 C s 136 7.107756 5 C py
80 -7.013198 3 C s 135 6.937791 5 C px
134 -6.591828 5 C s 163 -6.423676 6 C s
279 6.447640 10 C s 221 5.728115 8 C s
196 4.987623 7 C s 225 4.840812 8 C s
Vector 163 Occ=0.000000D+00 E= 1.194658D+00
MO Center= 7.7D-01, -6.8D-02, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 9.001604 9 C s 134 8.437513 5 C s
76 -7.758433 3 C s 139 -7.094779 5 C px
135 -6.119784 5 C px 80 -5.397961 3 C s
51 -5.290928 2 C s 283 4.400168 10 C s
279 4.212588 10 C s 82 -3.744062 3 C py
Vector 164 Occ=0.000000D+00 E= 1.199150D+00
MO Center= 5.7D-01, 4.9D-01, 3.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.492994 10 C s 136 7.849054 5 C py
254 7.830057 9 C s 192 -7.464592 7 C s
138 -7.303060 5 C s 164 7.259522 6 C px
134 -6.957049 5 C s 139 -6.742041 5 C px
80 -6.393086 3 C s 135 -6.211688 5 C px
Vector 165 Occ=0.000000D+00 E= 1.224920D+00
MO Center= 1.1D-02, 4.2D-01, 1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.611961 9 C s 80 5.355995 3 C s
225 -4.369965 8 C s 76 -4.337052 3 C s
196 -4.167258 7 C s 136 -3.143694 5 C py
109 3.111074 4 O s 284 2.950811 10 C px
138 2.920328 5 C s 51 -2.769300 2 C s
Vector 166 Occ=0.000000D+00 E= 1.235814D+00
MO Center= 1.4D+00, 7.3D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -4.898073 10 C s 163 4.640079 6 C s
80 -2.298583 3 C s 82 2.217248 3 C py
136 -2.221864 5 C py 81 2.086545 3 C px
221 -2.073620 8 C s 51 2.057900 2 C s
281 -1.968638 10 C py 192 -1.883571 7 C s
Vector 167 Occ=0.000000D+00 E= 1.242914D+00
MO Center= 3.0D-01, 4.6D-01, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.656768 5 C s 163 -13.551907 6 C s
192 13.546594 7 C s 279 -11.320460 10 C s
250 10.634812 9 C s 135 9.379364 5 C px
221 -8.606083 8 C s 281 -7.699905 10 C py
252 6.182057 9 C py 164 -6.036062 6 C px
Vector 168 Occ=0.000000D+00 E= 1.252087D+00
MO Center= 1.6D-01, 2.9D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 11.047618 6 C s 134 -9.687984 5 C s
167 9.732403 6 C s 51 -7.987135 2 C s
139 -7.978311 5 C px 221 7.505612 8 C s
47 -7.381962 2 C s 168 7.381615 6 C px
80 -6.563036 3 C s 254 6.464150 9 C s
Vector 169 Occ=0.000000D+00 E= 1.263059D+00
MO Center= -5.2D-01, 3.7D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 6.894735 5 C px 80 6.050699 3 C s
284 4.913376 10 C px 134 -4.772405 5 C s
279 4.763191 10 C s 250 -4.584487 9 C s
254 -4.572400 9 C s 167 -4.465134 6 C s
285 -4.148613 10 C py 255 3.825753 9 C px
Vector 170 Occ=0.000000D+00 E= 1.277280D+00
MO Center= 6.3D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.109450 10 C s 76 -10.838862 3 C s
135 -10.631547 5 C px 51 -8.979932 2 C s
221 7.562781 8 C s 139 -6.920926 5 C px
254 6.625312 9 C s 77 -6.124804 3 C px
82 -5.712757 3 C py 167 5.267735 6 C s
Vector 171 Occ=0.000000D+00 E= 1.289363D+00
MO Center= -7.6D-02, 2.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 19.296750 10 C s 134 -15.148028 5 C s
250 -12.122796 9 C s 221 9.846551 8 C s
163 9.198579 6 C s 192 -8.954616 7 C s
281 8.096373 10 C py 135 -8.019992 5 C px
196 6.689790 7 C s 251 5.324228 9 C px
Vector 172 Occ=0.000000D+00 E= 1.297220D+00
MO Center= -1.0D+00, 3.7D-01, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.758877 2 C s 105 -5.758442 4 O s
134 -5.401989 5 C s 51 -4.806515 2 C s
78 4.571883 3 C py 80 3.631422 3 C s
254 -3.182221 9 C s 76 -2.976794 3 C s
192 -2.984750 7 C s 6 -2.811547 1 Cl s
Vector 173 Occ=0.000000D+00 E= 1.315122D+00
MO Center= 2.0D-01, 2.8D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.722321 2 C s 225 -10.268093 8 C s
47 9.739402 2 C s 279 -6.954969 10 C s
76 -6.321420 3 C s 81 5.934441 3 C px
136 -5.357064 5 C py 80 4.865859 3 C s
78 4.764767 3 C py 254 -4.339411 9 C s
Vector 174 Occ=0.000000D+00 E= 1.315658D+00
MO Center= 5.8D-01, 6.4D-01, 5.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.297765 9 C s 76 10.615798 3 C s
167 -9.107169 6 C s 51 8.749632 2 C s
279 8.623088 10 C s 284 7.680322 10 C px
196 7.532713 7 C s 134 -6.847116 5 C s
138 -6.583774 5 C s 227 6.117122 8 C py
Vector 175 Occ=0.000000D+00 E= 1.335189D+00
MO Center= 1.1D+00, 1.0D-01, -2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.966418 10 C s 51 3.886409 2 C s
192 -3.832726 7 C s 80 -3.644864 3 C s
283 -3.043429 10 C s 196 -2.876811 7 C s
47 2.834389 2 C s 140 2.830449 5 C py
284 -2.837509 10 C px 168 2.777789 6 C px
Vector 176 Occ=0.000000D+00 E= 1.347467D+00
MO Center= 9.0D-01, 1.2D+00, -4.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.369434 7 C s 279 -10.549924 10 C s
76 8.746490 3 C s 164 -7.835080 6 C px
135 7.731881 5 C px 134 -6.979570 5 C s
225 -6.920781 8 C s 196 -6.672980 7 C s
80 6.495340 3 C s 163 -5.472548 6 C s
Vector 177 Occ=0.000000D+00 E= 1.359104D+00
MO Center= 8.9D-01, 5.1D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.401429 5 C s 250 -8.289225 9 C s
227 6.699159 8 C py 167 -6.298823 6 C s
80 -6.156160 3 C s 197 -5.930422 7 C px
254 5.765641 9 C s 168 -5.621512 6 C px
223 -5.011635 8 C py 138 -4.715257 5 C s
Vector 178 Occ=0.000000D+00 E= 1.365860D+00
MO Center= 5.7D-01, 3.8D-01, 2.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.335250 7 C s 227 7.328472 8 C py
279 -7.316919 10 C s 167 -7.148168 6 C s
251 -6.185308 9 C px 255 6.204572 9 C px
168 -5.669687 6 C px 223 -5.650696 8 C py
47 -5.255595 2 C s 105 4.792357 4 O s
Vector 179 Occ=0.000000D+00 E= 1.384443D+00
MO Center= 2.5D-01, 5.4D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 19.941684 3 C s 51 -13.181262 2 C s
225 11.880335 8 C s 134 -11.275700 5 C s
135 9.864524 5 C px 168 -9.130064 6 C px
163 -8.800878 6 C s 77 8.118142 3 C px
221 6.332992 8 C s 192 -5.593835 7 C s
Vector 180 Occ=0.000000D+00 E= 1.396484D+00
MO Center= -4.2D-01, 6.1D-02, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.406805 2 C s 82 4.791259 3 C py
250 -4.787160 9 C s 280 4.713092 10 C px
163 4.661853 6 C s 78 4.179553 3 C py
136 -3.965023 5 C py 135 -3.895660 5 C px
221 3.429634 8 C s 134 3.369694 5 C s
Vector 181 Occ=0.000000D+00 E= 1.401792D+00
MO Center= -2.5D-01, 6.6D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.324228 3 C s 254 6.079905 9 C s
196 -5.834978 7 C s 81 -5.596332 3 C px
51 -5.452900 2 C s 47 5.397495 2 C s
136 -5.412407 5 C py 167 5.259928 6 C s
163 4.484559 6 C s 78 3.964446 3 C py
Vector 182 Occ=0.000000D+00 E= 1.419837D+00
MO Center= 3.8D-01, 8.3D-03, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.974770 2 C s 192 -5.557664 7 C s
134 -5.226810 5 C s 77 3.126930 3 C px
135 2.920085 5 C px 225 2.849750 8 C s
138 2.696554 5 C s 283 -2.557012 10 C s
227 -2.523304 8 C py 254 -2.463907 9 C s
Vector 183 Occ=0.000000D+00 E= 1.439491D+00
MO Center= 1.1D+00, 7.5D-02, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.677092 9 C s 280 -7.422355 10 C px
251 -6.285214 9 C px 196 5.240164 7 C s
279 -5.013965 10 C s 225 -4.678965 8 C s
136 4.073557 5 C py 138 -3.536953 5 C s
168 -3.361809 6 C px 283 3.262908 10 C s
Vector 184 Occ=0.000000D+00 E= 1.456319D+00
MO Center= 6.7D-01, 4.0D-01, -2.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.331372 5 C s 279 -10.383068 10 C s
163 -9.236267 6 C s 105 -8.947630 4 O s
76 8.389048 3 C s 168 -4.981662 6 C px
283 4.841206 10 C s 80 -4.686033 3 C s
280 -4.665009 10 C px 221 4.618372 8 C s
Vector 185 Occ=0.000000D+00 E= 1.464634D+00
MO Center= -4.6D-02, -1.3D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 9.181701 3 C s 254 -7.834577 9 C s
250 7.463951 9 C s 284 7.264023 10 C px
192 6.234441 7 C s 280 -6.047008 10 C px
225 -5.637551 8 C s 255 5.475530 9 C px
139 5.035792 5 C px 283 5.011235 10 C s
Vector 186 Occ=0.000000D+00 E= 1.470074D+00
MO Center= 1.0D+00, 1.6D-01, -1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.465372 10 C s 134 -10.503931 5 C s
254 -8.329778 9 C s 225 6.959942 8 C s
80 6.698705 3 C s 139 6.235239 5 C px
163 -6.137670 6 C s 283 -5.388064 10 C s
192 4.923316 7 C s 138 4.717706 5 C s
Vector 187 Occ=0.000000D+00 E= 1.485511D+00
MO Center= 9.9D-01, 5.5D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.869720 10 C s 225 7.285975 8 C s
250 -6.580436 9 C s 134 -6.307181 5 C s
136 5.223743 5 C py 283 -5.053519 10 C s
76 -4.754365 3 C s 256 -4.624132 9 C py
51 4.505538 2 C s 196 -4.320157 7 C s
Vector 188 Occ=0.000000D+00 E= 1.498430D+00
MO Center= 1.1D+00, 1.2D-01, -8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.676107 7 C s 225 -7.493901 8 C s
76 6.830950 3 C s 250 -6.298962 9 C s
284 6.146328 10 C px 51 5.453288 2 C s
105 4.925904 4 O s 77 4.729445 3 C px
279 4.171978 10 C s 254 -4.137233 9 C s
Vector 189 Occ=0.000000D+00 E= 1.505134D+00
MO Center= 9.6D-01, -3.5D-01, -5.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.313998 10 C s 250 -8.673193 9 C s
80 -7.465094 3 C s 134 -7.125974 5 C s
192 7.046737 7 C s 76 6.098179 3 C s
275 -4.743039 10 C s 254 4.523056 9 C s
138 -4.181031 5 C s 47 3.998498 2 C s
Vector 190 Occ=0.000000D+00 E= 1.509424D+00
MO Center= 1.4D+00, 7.4D-01, -3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.649651 9 C s 192 -7.785621 7 C s
221 -6.232319 8 C s 223 5.314847 8 C py
252 4.203408 9 C py 279 4.189238 10 C s
134 3.395900 5 C s 196 3.145238 7 C s
227 -2.967691 8 C py 283 -2.649443 10 C s
Vector 191 Occ=0.000000D+00 E= 1.516288D+00
MO Center= 1.2D+00, 1.6D-01, -4.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 16.285203 5 C s 250 -11.000912 9 C s
80 -9.512155 3 C s 139 -8.208411 5 C px
254 8.106958 9 C s 280 7.844326 10 C px
279 6.250012 10 C s 251 6.082651 9 C px
76 -4.780614 3 C s 285 4.612545 10 C py
Vector 192 Occ=0.000000D+00 E= 1.525562D+00
MO Center= 1.3D+00, 5.2D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.372010 9 C s 221 -11.719894 8 C s
163 10.267926 6 C s 252 8.160124 9 C py
136 -7.809160 5 C py 223 7.461793 8 C py
227 -7.097715 8 C py 76 7.016854 3 C s
283 -6.850505 10 C s 255 -6.728387 9 C px
Vector 193 Occ=0.000000D+00 E= 1.545036D+00
MO Center= 1.9D+00, 1.2D+00, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.604660 8 C s 250 6.985565 9 C s
139 6.640192 5 C px 134 -6.331849 5 C s
167 -5.848872 6 C s 51 5.053035 2 C s
221 -4.899997 8 C s 227 3.894866 8 C py
223 -3.699401 8 C py 80 3.675763 3 C s
Vector 194 Occ=0.000000D+00 E= 1.547288D+00
MO Center= 1.9D+00, 7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.388871 5 C s 192 -7.903463 7 C s
80 6.199663 3 C s 163 -6.014120 6 C s
255 5.906182 9 C px 225 -4.740268 8 C s
221 4.678838 8 C s 51 -4.301426 2 C s
283 4.132210 10 C s 222 -3.771659 8 C px
Vector 195 Occ=0.000000D+00 E= 1.561978D+00
MO Center= 4.2D-01, 6.2D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.376504 5 C py 163 -6.867138 6 C s
165 6.335248 6 C py 164 6.240736 6 C px
135 6.186518 5 C px 196 6.126373 7 C s
134 5.959637 5 C s 51 5.828207 2 C s
167 -5.848872 6 C s 105 5.643837 4 O s
Vector 196 Occ=0.000000D+00 E= 1.574841D+00
MO Center= 1.3D+00, 3.5D-01, -6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.848747 10 C s 221 6.812617 8 C s
136 6.549141 5 C py 192 -6.185993 7 C s
250 -5.742066 9 C s 252 -4.456997 9 C py
164 3.826799 6 C px 223 -3.663024 8 C py
281 3.449770 10 C py 255 3.253173 9 C px
Vector 197 Occ=0.000000D+00 E= 1.581069D+00
MO Center= 1.2D+00, 5.4D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 12.491746 8 C s 80 -9.195551 3 C s
254 7.549111 9 C s 138 -6.903422 5 C s
169 -6.374661 6 C py 196 6.223556 7 C s
192 -5.193820 7 C s 197 -4.925321 7 C px
139 -4.881430 5 C px 285 4.607635 10 C py
Vector 198 Occ=0.000000D+00 E= 1.599522D+00
MO Center= -4.3D-02, -2.1D-01, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.279007 2 C s 283 -7.132145 10 C s
225 6.430286 8 C s 254 -6.453391 9 C s
196 5.982679 7 C s 250 -5.379917 9 C s
136 -5.318036 5 C py 280 5.096721 10 C px
227 -4.881695 8 C py 221 -4.801947 8 C s
Vector 199 Occ=0.000000D+00 E= 1.626701D+00
MO Center= 1.2D-01, 4.4D-01, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.055113 5 C py 279 9.366191 10 C s
163 -8.072308 6 C s 192 7.224858 7 C s
281 6.906454 10 C py 168 -6.616294 6 C px
196 6.493889 7 C s 76 6.271716 3 C s
165 5.266954 6 C py 78 -4.617780 3 C py
Vector 200 Occ=0.000000D+00 E= 1.635654D+00
MO Center= 1.2D+00, 4.6D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.826614 7 C s 134 13.187392 5 C s
279 -11.375199 10 C s 163 -10.616763 6 C s
221 -10.101105 8 C s 250 9.925719 9 C s
47 -6.762604 2 C s 281 -4.838033 10 C py
222 4.528755 8 C px 252 4.432535 9 C py
Vector 201 Occ=0.000000D+00 E= 1.656026D+00
MO Center= 9.1D-02, 5.7D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.077934 8 C s 47 8.894248 2 C s
163 -6.768653 6 C s 168 -6.497584 6 C px
51 -5.688516 2 C s 134 5.201246 5 C s
165 4.883008 6 C py 136 4.772624 5 C py
135 4.052699 5 C px 43 -4.000008 2 C s
Vector 202 Occ=0.000000D+00 E= 1.675640D+00
MO Center= -1.9D-01, -2.3D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 19.794134 2 C s 80 -16.639505 3 C s
134 16.369853 5 C s 279 -15.182744 10 C s
254 11.817810 9 C s 76 -11.009630 3 C s
47 9.547524 2 C s 138 -8.458581 5 C s
163 -8.370526 6 C s 284 -7.082216 10 C px
Vector 203 Occ=0.000000D+00 E= 1.688271D+00
MO Center= 1.4D+00, 4.0D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.433222 8 C s 196 -15.727925 7 C s
221 -11.805551 8 C s 138 8.268062 5 C s
192 7.990514 7 C s 283 -7.635399 10 C s
226 -7.170902 8 C px 134 -6.530261 5 C s
250 6.199130 9 C s 284 -5.740429 10 C px
Vector 204 Occ=0.000000D+00 E= 1.695545D+00
MO Center= 1.9D+00, 5.3D-01, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.863715 8 C s 221 -17.433167 8 C s
192 16.224177 7 C s 196 -14.624876 7 C s
250 14.661100 9 C s 279 -12.572859 10 C s
138 11.049183 5 C s 283 -9.881505 10 C s
51 -9.243393 2 C s 163 -9.258702 6 C s
Vector 205 Occ=0.000000D+00 E= 1.704125D+00
MO Center= 1.1D+00, 8.3D-01, 7.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -19.672747 9 C s 163 18.710850 6 C s
51 18.148611 2 C s 139 14.248795 5 C px
192 -12.336841 7 C s 196 11.645541 7 C s
225 10.926865 8 C s 140 -10.220702 5 C py
283 -9.787164 10 C s 167 -9.527781 6 C s
Vector 206 Occ=0.000000D+00 E= 1.708729D+00
MO Center= 8.2D-01, -5.9D-01, 8.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.410232 7 C s 279 -16.825135 10 C s
51 -14.236949 2 C s 250 12.947202 9 C s
134 9.702038 5 C s 163 -8.470706 6 C s
254 -8.040000 9 C s 140 -7.633142 5 C py
168 -7.009133 6 C px 221 -6.072256 8 C s
Vector 207 Occ=0.000000D+00 E= 1.746638D+00
MO Center= 8.1D-03, 1.0D+00, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.851700 7 C s 76 7.836542 3 C s
134 -7.871829 5 C s 138 -6.839071 5 C s
47 -6.642219 2 C s 163 6.380724 6 C s
72 -4.317983 3 C s 225 -4.159820 8 C s
80 -4.045110 3 C s 105 4.048715 4 O s
Vector 208 Occ=0.000000D+00 E= 1.779769D+00
MO Center= 6.5D-01, 5.1D-01, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.742201 2 C s 80 4.691628 3 C s
135 4.035347 5 C px 138 3.787435 5 C s
225 3.746078 8 C s 76 3.333852 3 C s
254 -2.801793 9 C s 285 -2.644192 10 C py
51 -2.589095 2 C s 78 2.519814 3 C py
Vector 209 Occ=0.000000D+00 E= 1.815711D+00
MO Center= -7.3D-01, 3.2D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.936163 2 C s 51 -9.849096 2 C s
168 -7.300972 6 C px 135 5.840748 5 C px
77 5.764526 3 C px 80 5.107520 3 C s
134 -4.879822 5 C s 140 -4.694262 5 C py
225 4.598469 8 C s 255 4.535783 9 C px
Vector 210 Occ=0.000000D+00 E= 1.852049D+00
MO Center= 1.9D+00, 1.4D+00, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.961772 6 C px 227 -8.379692 8 C py
167 7.753650 6 C s 197 7.287402 7 C px
134 -6.292396 5 C s 255 -5.782378 9 C px
51 5.259670 2 C s 165 -5.228946 6 C py
140 5.079220 5 C py 136 -5.046419 5 C py
Vector 211 Occ=0.000000D+00 E= 1.870837D+00
MO Center= 1.3D+00, 2.9D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.663281 5 C s 250 7.442804 9 C s
279 -7.204710 10 C s 163 -6.383584 6 C s
281 -5.033287 10 C py 76 -4.512377 3 C s
6 3.723786 1 Cl s 330 3.426591 14 H s
221 -3.050161 8 C s 168 2.775658 6 C px
Vector 212 Occ=0.000000D+00 E= 1.895139D+00
MO Center= 2.0D-01, -2.9D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.393872 1 Cl s 227 5.925371 8 C py
197 -4.595032 7 C px 283 4.604917 10 C s
255 4.487134 9 C px 47 -3.903246 2 C s
284 3.730476 10 C px 168 -3.693815 6 C px
167 -3.329500 6 C s 169 -3.254554 6 C py
Vector 213 Occ=0.000000D+00 E= 1.919708D+00
MO Center= -7.4D-01, -1.3D-01, -7.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.130293 1 Cl s 225 -4.401676 8 C s
47 -3.669399 2 C s 22 -3.422482 1 Cl s
37 -3.261519 1 Cl dzz 139 -3.156153 5 C px
32 -3.120614 1 Cl dxx 35 -3.113657 1 Cl dyy
135 -2.843316 5 C px 76 -2.465334 3 C s
Vector 214 Occ=0.000000D+00 E= 1.947570D+00
MO Center= 4.7D-01, 6.8D-01, 2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 4.466148 6 C s 227 -4.164598 8 C py
197 3.991279 7 C px 284 -3.360645 10 C px
255 -3.287346 9 C px 283 -3.241770 10 C s
340 3.222869 15 H s 51 -3.171034 2 C s
169 3.169330 6 C py 138 2.975609 5 C s
Vector 215 Occ=0.000000D+00 E= 1.970480D+00
MO Center= -5.9D-01, 4.3D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.186847 1 Cl s 279 7.179533 10 C s
250 -4.489474 9 C s 136 4.396175 5 C py
281 2.998649 10 C py 135 -2.791709 5 C px
47 -2.651384 2 C s 35 -2.220915 1 Cl dyy
254 2.217872 9 C s 22 -2.198041 1 Cl s
Vector 216 Occ=0.000000D+00 E= 2.054028D+00
MO Center= -9.3D-01, 7.1D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.977406 2 C s 6 -6.179040 1 Cl s
43 -4.595336 2 C s 90 3.850939 3 C dxx
105 -3.608845 4 O s 72 2.869655 3 C s
64 -2.789881 2 C dyy 148 -2.718504 5 C dxx
22 2.648385 1 Cl s 66 -2.658477 2 C dzz
Vector 217 Occ=0.000000D+00 E= 2.127106D+00
MO Center= 2.3D+00, -2.1D-01, -4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.203022 8 C s 223 -4.287127 8 C py
135 4.215615 5 C px 251 -3.942702 9 C px
280 -3.259538 10 C px 136 3.206039 5 C py
279 -3.149607 10 C s 294 3.159321 10 C dxy
252 -3.058076 9 C py 165 2.927339 6 C py
Vector 218 Occ=0.000000D+00 E= 2.151276D+00
MO Center= 2.0D+00, 1.3D-02, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.827743 9 C s 279 -4.847214 10 C s
265 4.302181 9 C dxy 294 3.690461 10 C dxy
51 3.581785 2 C s 236 3.574057 8 C dxy
223 3.033146 8 C py 254 2.409117 9 C s
136 -2.339677 5 C py 196 -2.257548 7 C s
Vector 219 Occ=0.000000D+00 E= 2.188604D+00
MO Center= 6.0D-01, 1.2D+00, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.950370 7 C s 134 -3.172318 5 C s
207 -3.027943 7 C dxy 135 2.859852 5 C px
51 2.780709 2 C s 225 -2.587356 8 C s
151 -2.531109 5 C dyy 164 -2.491976 6 C px
238 -2.096295 8 C dyy 178 -2.046895 6 C dxy
Vector 220 Occ=0.000000D+00 E= 2.201027D+00
MO Center= 8.5D-01, 9.2D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.284286 8 C dyy 265 -4.648792 9 C dxy
207 4.019728 7 C dxy 279 4.028401 10 C s
178 3.934255 6 C dxy 294 -3.741550 10 C dxy
136 3.431449 5 C py 206 -3.285876 7 C dxx
130 -3.201911 5 C s 47 -3.082371 2 C s
Vector 221 Occ=0.000000D+00 E= 2.239977D+00
MO Center= 3.0D-01, 7.1D-01, 7.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.689494 3 C s 275 -5.385315 10 C s
134 -5.042785 5 C s 151 4.723336 5 C dyy
177 -4.513766 6 C dxx 149 -4.150509 5 C dxy
130 4.117322 5 C s 296 -3.593960 10 C dyy
196 -3.549118 7 C s 188 3.410443 7 C s
Vector 222 Occ=0.000000D+00 E= 2.295215D+00
MO Center= -1.4D-01, 4.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.685521 16 H s 149 4.288968 5 C dxy
91 4.013778 3 C dxy 246 4.021162 9 C s
293 -3.913165 10 C dxx 296 -3.928963 10 C dyy
76 3.581156 3 C s 148 3.558486 5 C dxx
275 -3.536274 10 C s 267 3.418912 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.396586D+00
MO Center= 3.2D-01, 3.3D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.322116 10 C dxy 350 -6.328443 16 H s
178 -5.027726 6 C dxy 148 -4.947489 5 C dxx
254 -4.721576 9 C s 296 4.637389 10 C dyy
284 4.498375 10 C px 320 -4.163017 13 H s
225 -4.037281 8 C s 151 3.983019 5 C dyy
Vector 224 Occ=0.000000D+00 E= 2.423589D+00
MO Center= -2.0D+00, -1.5D+00, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.651391 9 C s 51 -2.166117 2 C s
196 2.130327 7 C s 320 1.835933 13 H s
330 -1.828517 14 H s 235 1.813148 8 C dxx
77 -1.662992 3 C px 148 1.663717 5 C dxx
17 1.644625 1 Cl py 178 1.586773 6 C dxy
Vector 225 Occ=0.000000D+00 E= 2.455819D+00
MO Center= -2.0D+00, -1.5D+00, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.424690 7 C s 225 -2.294805 8 C s
140 -2.195051 5 C py 47 2.167446 2 C s
284 2.104957 10 C px 255 2.078124 9 C px
178 -1.875423 6 C dxy 283 1.797328 10 C s
51 -1.734666 2 C s 320 -1.717117 13 H s
Vector 226 Occ=0.000000D+00 E= 2.471481D+00
MO Center= 1.3D+00, 2.4D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 10.670650 15 H s 265 10.042311 9 C dxy
350 -8.547740 16 H s 294 8.209247 10 C dxy
267 -7.933277 9 C dyy 250 6.784550 9 C s
296 6.730276 10 C dyy 330 -6.518452 14 H s
235 6.295273 8 C dxx 246 -6.195064 9 C s
Vector 227 Occ=0.000000D+00 E= 2.517065D+00
MO Center= -2.2D+00, -1.5D+00, -4.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.499228 3 C s 51 5.378516 2 C s
134 3.928189 5 C s 225 -2.957397 8 C s
81 2.458290 3 C px 47 2.199055 2 C s
168 2.078172 6 C px 82 2.060584 3 C py
196 -1.698015 7 C s 139 1.619676 5 C px
Vector 228 Occ=0.000000D+00 E= 2.552530D+00
MO Center= -2.2D+00, -1.6D+00, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.731239 3 C s 284 6.471877 10 C px
283 4.438547 10 C s 225 -4.412703 8 C s
254 -4.392181 9 C s 168 -4.243974 6 C px
279 4.061206 10 C s 255 4.024264 9 C px
196 3.758766 7 C s 47 -3.681080 2 C s
Vector 229 Occ=0.000000D+00 E= 2.564578D+00
MO Center= -2.1D+00, -1.6D+00, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.897919 2 C s 50 -1.721713 2 C pz
151 1.477732 5 C dyy 265 1.396779 9 C dxy
294 1.285325 10 C dxy 16 -1.248714 1 Cl px
105 1.224042 4 O s 78 1.205087 3 C py
17 -1.162923 1 Cl py 93 -1.161600 3 C dyy
Vector 230 Occ=0.000000D+00 E= 2.636138D+00
MO Center= -1.6D+00, -4.9D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.374300 2 C s 149 -3.706778 5 C dxy
250 -3.211938 9 C s 196 -3.161343 7 C s
91 -3.091569 3 C dxy 81 2.996726 3 C px
82 2.960105 3 C py 134 2.491563 5 C s
296 -2.497101 10 C dyy 279 2.380984 10 C s
Vector 231 Occ=0.000000D+00 E= 2.647499D+00
MO Center= -2.1D+00, -1.3D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.715880 3 C s 51 -3.978746 2 C s
284 3.941929 10 C px 105 3.828935 4 O s
254 -3.818125 9 C s 255 3.512410 9 C px
285 -3.099958 10 C py 227 2.663862 8 C py
283 2.662250 10 C s 78 -2.577381 3 C py
Vector 232 Occ=0.000000D+00 E= 2.675255D+00
MO Center= -1.5D+00, -3.6D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.129602 10 C s 196 4.243473 7 C s
149 -3.994606 5 C dxy 91 -3.573225 3 C dxy
51 3.552726 2 C s 138 -3.469648 5 C s
296 -3.358298 10 C dyy 250 -3.296417 9 C s
350 3.289564 16 H s 275 -3.246485 10 C s
Vector 233 Occ=0.000000D+00 E= 2.732341D+00
MO Center= -1.6D+00, 8.5D-01, 2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.604699 4 O s 78 -5.643385 3 C py
107 -4.474134 4 O py 47 -4.394430 2 C s
134 -4.392992 5 C s 51 -3.962943 2 C s
91 3.669181 3 C dxy 109 3.613792 4 O s
77 3.360512 3 C px 72 -3.144123 3 C s
Vector 234 Occ=0.000000D+00 E= 2.801642D+00
MO Center= -1.1D+00, -8.5D-01, 8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.012797 1 Cl s 105 -3.236976 4 O s
225 2.762816 8 C s 51 -2.728219 2 C s
134 2.561078 5 C s 196 -2.046681 7 C s
279 -1.613826 10 C s 78 1.571268 3 C py
22 1.495235 1 Cl s 138 1.440668 5 C s
Vector 235 Occ=0.000000D+00 E= 2.819295D+00
MO Center= 8.9D-01, -6.1D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -3.137477 2 C s 6 3.114977 1 Cl s
80 2.597043 3 C s 138 2.180532 5 C s
250 2.057681 9 C s 139 1.999684 5 C px
47 -1.922556 2 C s 254 -1.864879 9 C s
196 -1.743266 7 C s 279 -1.637946 10 C s
Vector 236 Occ=0.000000D+00 E= 2.916623D+00
MO Center= -1.9D-01, -3.9D-02, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.992002 3 C s 47 3.057611 2 C s
300 -2.841366 11 H s 196 -2.670983 7 C s
285 -2.546166 10 C py 76 -2.283294 3 C s
256 2.188123 9 C py 284 2.050270 10 C px
51 -1.868357 2 C s 255 1.864486 9 C px
Vector 237 Occ=0.000000D+00 E= 2.964956D+00
MO Center= 2.2D+00, 2.3D-01, -4.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 1.145933 8 C pz 279 0.970794 10 C s
216 -0.876427 8 C pz 196 -0.855594 7 C s
352 -0.853987 16 H s 302 0.840281 11 H s
76 -0.819779 3 C s 278 -0.764378 10 C pz
135 -0.746072 5 C px 168 0.704455 6 C px
Vector 238 Occ=0.000000D+00 E= 2.972413D+00
MO Center= 1.9D+00, 5.6D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.381847 2 C s 139 2.655579 5 C px
254 -2.501500 9 C s 82 2.081218 3 C py
81 1.728774 3 C px 279 -1.687161 10 C s
283 -1.653480 10 C s 135 1.394096 5 C px
83 -1.358856 3 C pz 227 -1.311762 8 C py
Vector 239 Occ=0.000000D+00 E= 2.986545D+00
MO Center= -2.2D-01, -3.8D-01, 5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.219553 9 C s 51 4.093721 2 C s
310 3.947813 12 H s 80 -3.429874 3 C s
340 3.322858 15 H s 134 2.684078 5 C s
77 -2.542655 3 C px 284 -2.222537 10 C px
48 2.127602 2 C px 135 -2.101839 5 C px
Vector 240 Occ=0.000000D+00 E= 3.011721D+00
MO Center= 1.8D+00, 6.6D-02, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.852106 2 C s 254 -3.741413 9 C s
340 -3.140938 15 H s 330 -2.607943 14 H s
310 2.469159 12 H s 196 2.386115 7 C s
139 2.325340 5 C px 250 -2.030563 9 C s
252 -1.989998 9 C py 167 -1.725554 6 C s
Vector 241 Occ=0.000000D+00 E= 3.034712D+00
MO Center= 6.8D-01, 2.4D-01, 9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.987552 2 C s 310 -2.517451 12 H s
81 1.955478 3 C px 139 1.600418 5 C px
163 1.543292 6 C s 43 1.402276 2 C s
135 -1.398452 5 C px 168 1.368315 6 C px
254 -1.204844 9 C s 83 -1.189301 3 C pz
Vector 242 Occ=0.000000D+00 E= 3.060707D+00
MO Center= 1.1D-01, -1.9D-01, 4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.178997 2 C s 300 -3.881089 11 H s
76 -3.263619 3 C s 78 2.555547 3 C py
163 2.393441 6 C s 135 -2.127660 5 C px
48 1.811590 2 C px 350 1.762699 16 H s
136 -1.479762 5 C py 77 -1.433936 3 C px
Vector 243 Occ=0.000000D+00 E= 3.091933D+00
MO Center= -9.2D-02, 4.0D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.644140 2 C s 279 2.472354 10 C s
47 -2.294666 2 C s 196 -2.075864 7 C s
134 -1.870916 5 C s 76 1.744832 3 C s
250 -1.742659 9 C s 78 -1.611570 3 C py
310 1.522629 12 H s 254 1.185963 9 C s
Vector 244 Occ=0.000000D+00 E= 3.134563D+00
MO Center= 6.7D-01, 9.7D-01, 1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.835702 13 H s 350 -4.185353 16 H s
163 3.891392 6 C s 281 -3.335099 10 C py
159 -3.228529 6 C s 279 -3.122802 10 C s
196 3.056851 7 C s 250 3.048405 9 C s
165 -2.741844 6 C py 192 -2.521601 7 C s
Vector 245 Occ=0.000000D+00 E= 3.149860D+00
MO Center= 1.4D+00, 5.1D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.604228 5 C s 330 3.618192 14 H s
225 3.376283 8 C s 283 -3.186528 10 C s
51 3.153965 2 C s 76 -3.010276 3 C s
222 -2.998824 8 C px 163 -2.590730 6 C s
47 2.575680 2 C s 221 2.347868 8 C s
Vector 246 Occ=0.000000D+00 E= 3.196140D+00
MO Center= 1.2D+00, 8.5D-03, -8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.068277 2 C s 167 -3.874703 6 C s
135 3.720418 5 C px 47 3.573786 2 C s
221 3.482138 8 C s 254 -3.440469 9 C s
139 3.402690 5 C px 196 3.203176 7 C s
279 -3.202043 10 C s 168 -3.078888 6 C px
Vector 247 Occ=0.000000D+00 E= 3.228359D+00
MO Center= 4.6D-01, 3.1D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.584463 3 C s 225 2.477876 8 C s
284 -2.426492 10 C px 167 1.879054 6 C s
81 -1.841479 3 C px 283 -1.786621 10 C s
149 1.647853 5 C dxy 227 -1.591616 8 C py
255 -1.525932 9 C px 80 -1.510474 3 C s
Vector 248 Occ=0.000000D+00 E= 3.248071D+00
MO Center= 1.2D+00, 2.4D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.993404 2 C s 47 1.817033 2 C s
300 -1.633217 11 H s 284 -1.471022 10 C px
221 1.447409 8 C s 196 -1.405457 7 C s
168 1.244220 6 C px 80 -1.169281 3 C s
197 1.069979 7 C px 222 -0.997860 8 C px
Vector 249 Occ=0.000000D+00 E= 3.271123D+00
MO Center= 6.8D-01, 6.3D-01, 6.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.513661 6 C s 168 3.193717 6 C px
196 -3.074248 7 C s 254 2.907971 9 C s
105 -2.647151 4 O s 284 -2.595574 10 C px
140 2.327898 5 C py 350 -2.123062 16 H s
296 1.920094 10 C dyy 255 -1.879868 9 C px
Vector 250 Occ=0.000000D+00 E= 3.279890D+00
MO Center= 1.6D+00, 6.3D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.299025 6 C px 196 -2.173842 7 C s
51 1.787438 2 C s 254 1.576946 9 C s
140 1.322227 5 C py 167 1.273691 6 C s
284 -1.181427 10 C px 197 1.157343 7 C px
300 -1.061502 11 H s 255 -1.036622 9 C px
Vector 251 Occ=0.000000D+00 E= 3.303442D+00
MO Center= 4.5D-02, 7.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.379437 4 O s 80 2.710086 3 C s
167 -2.676004 6 C s 279 2.425259 10 C s
254 -2.412893 9 C s 140 -2.304029 5 C py
168 -2.281547 6 C px 221 2.208030 8 C s
109 -2.049929 4 O s 250 -2.006245 9 C s
Vector 252 Occ=0.000000D+00 E= 3.336440D+00
MO Center= -4.4D-01, -1.4D-01, 5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.743301 2 C s 310 2.686852 12 H s
51 2.656127 2 C s 48 2.283722 2 C px
225 2.183089 8 C s 139 2.132964 5 C px
167 -2.005142 6 C s 300 -1.703916 11 H s
254 -1.611284 9 C s 82 1.597683 3 C py
Vector 253 Occ=0.000000D+00 E= 3.340098D+00
MO Center= 2.4D-01, 3.8D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.081053 4 O s 80 5.735051 3 C s
134 -3.262850 5 C s 284 3.006354 10 C px
254 -2.757194 9 C s 250 2.710574 9 C s
225 -2.673398 8 C s 47 -2.530165 2 C s
78 -2.242309 3 C py 255 2.190419 9 C px
Vector 254 Occ=0.000000D+00 E= 3.364759D+00
MO Center= 1.2D+00, 9.5D-01, -1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.327652 4 O s 51 4.470256 2 C s
134 3.843369 5 C s 279 -3.672507 10 C s
80 3.405645 3 C s 221 -2.973535 8 C s
163 -2.437495 6 C s 252 2.407202 9 C py
250 2.356453 9 C s 281 -2.288810 10 C py
Vector 255 Occ=0.000000D+00 E= 3.383789D+00
MO Center= 1.5D+00, 3.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.801501 5 C s 221 -6.566182 8 C s
279 -6.308085 10 C s 250 6.044123 9 C s
225 4.806419 8 C s 163 -4.673236 6 C s
281 -4.155700 10 C py 252 3.633558 9 C py
283 -3.279302 10 C s 135 3.134754 5 C px
Vector 256 Occ=0.000000D+00 E= 3.419380D+00
MO Center= 1.0D+00, 7.1D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.406804 9 C s 105 -3.238368 4 O s
320 2.304767 13 H s 47 2.233693 2 C s
164 2.205565 6 C px 78 2.140781 3 C py
280 -2.009142 10 C px 279 -1.892446 10 C s
300 -1.891206 11 H s 169 -1.759380 6 C py
Vector 257 Occ=0.000000D+00 E= 3.437602D+00
MO Center= -1.5D-01, -2.3D-01, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.561763 5 C s 300 -3.156842 11 H s
47 -2.951477 2 C s 43 2.490454 2 C s
225 2.228195 8 C s 51 -2.066069 2 C s
62 -1.916852 2 C dxy 105 -1.897307 4 O s
281 -1.721914 10 C py 283 -1.721419 10 C s
Vector 258 Occ=0.000000D+00 E= 3.462749D+00
MO Center= 1.5D+00, 3.2D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.147856 9 C s 76 -2.323021 3 C s
80 -1.831340 3 C s 134 1.831239 5 C s
283 -1.540270 10 C s 285 1.444174 10 C py
139 -1.367156 5 C px 256 -1.290553 9 C py
246 -1.278880 9 C s 284 -1.223811 10 C px
Vector 259 Occ=0.000000D+00 E= 3.467597D+00
MO Center= 1.8D+00, 1.5D-01, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.482663 9 C s 196 2.178245 7 C s
139 -1.894321 5 C px 80 -1.833263 3 C s
135 -1.776154 5 C px 246 -1.741754 9 C s
138 -1.707399 5 C s 136 1.526735 5 C py
330 -1.398477 14 H s 76 -1.382558 3 C s
Vector 260 Occ=0.000000D+00 E= 3.483990D+00
MO Center= 1.1D+00, 2.0D-01, -3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 1.914726 5 C px 255 1.837685 9 C px
167 -1.618802 6 C s 139 1.563617 5 C px
226 -1.528394 8 C px 196 -1.466295 7 C s
264 1.370484 9 C dxx 80 1.356293 3 C s
281 -1.354064 10 C py 227 1.303201 8 C py
Vector 261 Occ=0.000000D+00 E= 3.489905D+00
MO Center= 1.1D+00, 4.6D-01, -8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.689818 8 C s 51 2.359618 2 C s
134 -2.358726 5 C s 105 -1.743714 4 O s
225 -1.642710 8 C s 340 -1.484846 15 H s
47 1.355536 2 C s 78 1.221848 3 C py
279 1.162265 10 C s 22 -1.058393 1 Cl s
Vector 262 Occ=0.000000D+00 E= 3.499606D+00
MO Center= -6.7D-01, -5.0D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.086111 5 C s 250 3.390823 9 C s
51 -3.335347 2 C s 76 2.551008 3 C s
105 -2.480494 4 O s 135 2.430988 5 C px
225 2.428144 8 C s 163 -2.393636 6 C s
279 -2.251399 10 C s 281 -2.147536 10 C py
Vector 263 Occ=0.000000D+00 E= 3.510047D+00
MO Center= 1.4D+00, 3.0D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.128903 9 C s 51 2.292502 2 C s
47 2.133711 2 C s 76 -2.002844 3 C s
251 -1.644646 9 C px 330 -1.558132 14 H s
80 -1.539803 3 C s 164 1.449820 6 C px
246 -1.448853 9 C s 222 1.372692 8 C px
Vector 264 Occ=0.000000D+00 E= 3.541643D+00
MO Center= 5.9D-01, 4.3D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.204123 9 C s 163 -2.444035 6 C s
76 2.431785 3 C s 80 -2.386018 3 C s
225 2.094942 8 C s 284 -1.971922 10 C px
105 -1.913769 4 O s 279 -1.811040 10 C s
280 -1.550814 10 C px 136 1.272097 5 C py
Vector 265 Occ=0.000000D+00 E= 3.558732D+00
MO Center= 1.2D+00, 4.2D-01, -8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.633418 6 C s 250 -3.917627 9 C s
279 3.501992 10 C s 138 -2.856455 5 C s
281 2.529935 10 C py 225 -2.399246 8 C s
135 -2.228466 5 C px 192 -2.054055 7 C s
196 1.951480 7 C s 254 1.858350 9 C s
Vector 266 Occ=0.000000D+00 E= 3.561371D+00
MO Center= 6.0D-01, 2.7D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.294618 5 C s 279 -2.180774 10 C s
80 2.149784 3 C s 78 2.137479 3 C py
76 -2.103060 3 C s 281 -1.980088 10 C py
136 -1.855838 5 C py 254 -1.598588 9 C s
285 -1.532943 10 C py 47 1.442233 2 C s
Vector 267 Occ=0.000000D+00 E= 3.586894D+00
MO Center= 1.2D-01, 3.4D-02, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.024988 5 C s 51 2.588217 2 C s
78 2.120832 3 C py 136 -1.728198 5 C py
275 -1.695404 10 C s 192 -1.581231 7 C s
76 -1.336673 3 C s 350 1.339094 16 H s
296 -1.324169 10 C dyy 62 1.282602 2 C dxy
Vector 268 Occ=0.000000D+00 E= 3.599178D+00
MO Center= 1.0D+00, 1.2D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.874735 8 C s 134 3.702668 5 C s
221 -3.557602 8 C s 279 3.563236 10 C s
192 -2.672339 7 C s 256 2.662956 9 C py
252 2.279433 9 C py 149 -2.094167 5 C dxy
285 -2.024239 10 C py 164 1.910728 6 C px
Vector 269 Occ=0.000000D+00 E= 3.619980D+00
MO Center= 9.0D-01, 2.2D-01, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.466968 10 C s 134 -5.773293 5 C s
250 -4.941892 9 C s 275 -3.281554 10 C s
281 3.236599 10 C py 221 3.003807 8 C s
136 2.629952 5 C py 252 -2.475968 9 C py
340 -2.266828 15 H s 246 2.143429 9 C s
Vector 270 Occ=0.000000D+00 E= 3.647638D+00
MO Center= 1.2D+00, 4.6D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.092465 3 C s 221 6.014806 8 C s
192 -4.858105 7 C s 168 -4.072440 6 C px
254 -3.994161 9 C s 340 -3.533282 15 H s
135 3.458032 5 C px 252 -3.414268 9 C py
136 3.383692 5 C py 139 3.092378 5 C px
Vector 271 Occ=0.000000D+00 E= 3.659253D+00
MO Center= 1.7D-01, 6.1D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.521056 2 C s 250 -1.415738 9 C s
79 -1.332461 3 C pz 94 1.303149 3 C dyz
167 -1.306371 6 C s 49 1.237189 2 C py
310 -1.189642 12 H s 284 1.158458 10 C px
81 1.149298 3 C px 64 1.136546 2 C dyy
Vector 272 Occ=0.000000D+00 E= 3.663945D+00
MO Center= 4.5D-01, 3.1D-03, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.511870 10 C s 134 -4.150679 5 C s
250 -3.825774 9 C s 105 3.372575 4 O s
221 3.383709 8 C s 136 3.002263 5 C py
192 -2.878265 7 C s 254 -2.876807 9 C s
78 -2.579781 3 C py 139 2.378968 5 C px
Vector 273 Occ=0.000000D+00 E= 3.671385D+00
MO Center= -2.8D-01, -2.6D-01, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.734855 9 C s 47 -5.879737 2 C s
279 -5.346002 10 C s 221 -4.237390 8 C s
51 4.175696 2 C s 192 4.129854 7 C s
80 -3.587206 3 C s 134 3.575255 5 C s
254 3.064303 9 C s 196 -2.888788 7 C s
Vector 274 Occ=0.000000D+00 E= 3.678144D+00
MO Center= 1.7D+00, 5.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -5.409651 9 C s 134 -5.300600 5 C s
80 5.032048 3 C s 139 4.185776 5 C px
138 3.324816 5 C s 225 3.230424 8 C s
163 2.783046 6 C s 192 -2.606663 7 C s
283 -2.576332 10 C s 265 2.084001 9 C dxy
Vector 275 Occ=0.000000D+00 E= 3.694850D+00
MO Center= 5.0D-01, 2.9D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.198962 3 C s 250 5.135345 9 C s
279 -4.187040 10 C s 135 4.073449 5 C px
221 -3.405312 8 C s 163 -3.002177 6 C s
51 -2.750785 2 C s 280 -2.753388 10 C px
251 -2.094984 9 C px 77 1.810831 3 C px
Vector 276 Occ=0.000000D+00 E= 3.731123D+00
MO Center= 1.5D+00, 7.3D-02, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.118443 10 C s 47 -3.682654 2 C s
80 -2.996521 3 C s 136 2.975219 5 C py
78 -2.570388 3 C py 134 -2.437926 5 C s
138 -2.444887 5 C s 192 -2.311156 7 C s
135 -1.827857 5 C px 281 1.819439 10 C py
Vector 277 Occ=0.000000D+00 E= 3.735048D+00
MO Center= 1.0D+00, 5.5D-02, 8.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.461424 10 C s 136 5.064295 5 C py
134 -3.680947 5 C s 78 -3.323450 3 C py
105 2.879662 4 O s 47 -2.611043 2 C s
149 -2.318894 5 C dxy 163 -2.292961 6 C s
294 -1.697755 10 C dxy 91 -1.606640 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.750910D+00
MO Center= 1.1D+00, 2.1D-01, -2.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -1.653033 9 C s 136 -1.542796 5 C py
80 1.513446 3 C s 279 -1.509653 10 C s
134 -1.495252 5 C s 310 1.473366 12 H s
139 1.386579 5 C px 44 1.196014 2 C px
300 -1.086108 11 H s 340 -1.035222 15 H s
Vector 279 Occ=0.000000D+00 E= 3.769707D+00
MO Center= 4.1D-01, 1.3D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.074023 10 C s 250 -4.626415 9 C s
51 4.147657 2 C s 192 -4.166646 7 C s
136 3.469532 5 C py 138 -3.459214 5 C s
135 -3.168119 5 C px 196 3.007818 7 C s
80 -2.838305 3 C s 281 2.749561 10 C py
Vector 280 Occ=0.000000D+00 E= 3.774070D+00
MO Center= 1.3D+00, 7.6D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 3.985938 6 C s 192 -3.194902 7 C s
136 -2.243173 5 C py 221 1.946738 8 C s
134 -1.691176 5 C s 94 -1.308880 3 C dyz
250 -1.282691 9 C s 76 1.236107 3 C s
51 1.203160 2 C s 279 -1.129528 10 C s
Vector 281 Occ=0.000000D+00 E= 3.806259D+00
MO Center= 1.2D+00, 8.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.532641 7 C s 254 -3.657273 9 C s
196 3.019511 7 C s 221 -2.446054 8 C s
77 -2.350155 3 C px 163 -2.237932 6 C s
267 2.081740 9 C dyy 340 -2.086158 15 H s
227 -1.940237 8 C py 135 -1.912624 5 C px
Vector 282 Occ=0.000000D+00 E= 3.818448D+00
MO Center= 1.4D+00, 9.7D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.313241 7 C s 221 -4.109761 8 C s
279 -3.413796 10 C s 227 -2.924926 8 C py
250 2.928350 9 C s 136 -2.546171 5 C py
255 -2.533489 9 C px 196 2.453792 7 C s
76 -2.411808 3 C s 222 2.338933 8 C px
Vector 283 Occ=0.000000D+00 E= 3.825836D+00
MO Center= 1.3D+00, 6.5D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.442071 6 C s 192 -7.225011 7 C s
250 -5.836226 9 C s 134 -5.644350 5 C s
221 4.804297 8 C s 136 -4.177768 5 C py
279 3.586640 10 C s 165 -3.398906 6 C py
135 -3.375411 5 C px 254 2.759668 9 C s
Vector 284 Occ=0.000000D+00 E= 3.848238D+00
MO Center= 1.4D+00, 4.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.926085 5 C s 192 6.657378 7 C s
221 -5.412978 8 C s 163 -5.127012 6 C s
227 3.685288 8 C py 279 -3.619852 10 C s
194 -3.073993 7 C py 223 -2.995575 8 C py
281 -2.994815 10 C py 168 -2.692966 6 C px
Vector 285 Occ=0.000000D+00 E= 3.868896D+00
MO Center= 1.3D+00, 7.0D-01, -1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.281404 7 C s 163 -9.365602 6 C s
279 -9.353817 10 C s 221 -8.417703 8 C s
134 8.033175 5 C s 250 7.192067 9 C s
135 6.065759 5 C px 281 -4.327028 10 C py
194 -3.615419 7 C py 222 3.283682 8 C px
Vector 286 Occ=0.000000D+00 E= 3.875205D+00
MO Center= 2.8D-01, 4.7D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.618879 7 C s 279 -8.274219 10 C s
51 7.328447 2 C s 250 6.722402 9 C s
225 -5.545678 8 C s 221 -5.431987 8 C s
163 -5.072846 6 C s 134 4.359651 5 C s
135 3.951898 5 C px 164 -3.369486 6 C px
Vector 287 Occ=0.000000D+00 E= 3.915775D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.474874 3 C s 221 -4.484838 8 C s
135 4.159660 5 C px 254 -3.913473 9 C s
192 3.725373 7 C s 250 3.506693 9 C s
163 -3.071818 6 C s 279 -2.968836 10 C s
275 2.929020 10 C s 77 2.848986 3 C px
Vector 288 Occ=0.000000D+00 E= 3.928291D+00
MO Center= 1.2D+00, 3.8D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -3.609520 8 C s 163 -3.462047 6 C s
135 3.407021 5 C px 196 3.006743 7 C s
51 2.969153 2 C s 192 2.950833 7 C s
254 -2.805741 9 C s 76 2.734892 3 C s
279 -2.732199 10 C s 250 2.578940 9 C s
Vector 289 Occ=0.000000D+00 E= 3.950907D+00
MO Center= 9.7D-01, 5.4D-01, -2.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.127661 7 C s 163 -4.072445 6 C s
192 3.020493 7 C s 254 -3.026914 9 C s
76 2.699283 3 C s 47 -2.401714 2 C s
225 -2.160644 8 C s 236 -2.125946 8 C dxy
340 2.037783 15 H s 105 2.005541 4 O s
Vector 290 Occ=0.000000D+00 E= 4.000796D+00
MO Center= 6.5D-01, 3.5D-01, 5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.627958 10 C dyy 350 -4.168433 16 H s
135 -3.763100 5 C px 149 3.201533 5 C dxy
225 -3.133208 8 C s 51 -3.031677 2 C s
340 2.811503 15 H s 265 2.685353 9 C dxy
91 2.667581 3 C dxy 267 -2.454832 9 C dyy
Vector 291 Occ=0.000000D+00 E= 4.019655D+00
MO Center= 9.5D-02, 3.2D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.979593 8 C s 196 3.980439 7 C s
265 3.997117 9 C dxy 168 -3.952697 6 C px
279 -3.751309 10 C s 294 3.719565 10 C dxy
135 3.551704 5 C px 350 -3.547566 16 H s
340 3.306021 15 H s 134 2.913248 5 C s
Vector 292 Occ=0.000000D+00 E= 4.056258D+00
MO Center= -5.3D-01, -9.1D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.405948 3 C px 105 2.251643 4 O s
254 -2.219434 9 C s 167 -2.030543 6 C s
80 1.999737 3 C s 139 1.980411 5 C px
135 1.957859 5 C px 255 1.576988 9 C px
284 1.577886 10 C px 81 1.457831 3 C px
Vector 293 Occ=0.000000D+00 E= 4.102699D+00
MO Center= 2.0D+00, -4.4D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.818335 3 C s 192 2.963615 7 C s
294 -2.802371 10 C dxy 265 -2.171342 9 C dxy
51 -1.861931 2 C s 138 1.816016 5 C s
284 1.820046 10 C px 151 -1.798277 5 C dyy
163 -1.785180 6 C s 254 -1.783888 9 C s
Vector 294 Occ=0.000000D+00 E= 4.117034D+00
MO Center= 1.1D+00, 2.2D-02, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.313865 9 C dxy 196 3.146691 7 C s
168 -2.552045 6 C px 254 -2.492189 9 C s
294 2.502324 10 C dxy 167 -2.293811 6 C s
284 2.155193 10 C px 178 -2.055392 6 C dxy
340 1.876291 15 H s 140 -1.847805 5 C py
Vector 295 Occ=0.000000D+00 E= 4.124823D+00
MO Center= 1.3D+00, 3.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.451815 8 C py 168 -3.916325 6 C px
283 3.928479 10 C s 136 3.673173 5 C py
294 -3.542523 10 C dxy 149 3.330096 5 C dxy
197 -3.291895 7 C px 255 3.282765 9 C px
284 3.066186 10 C px 51 -3.039359 2 C s
Vector 296 Occ=0.000000D+00 E= 4.149892D+00
MO Center= 6.6D-01, -3.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -3.446587 9 C s 80 3.358797 3 C s
134 -2.987120 5 C s 76 2.825803 3 C s
51 -2.681275 2 C s 138 1.608796 5 C s
77 1.576674 3 C px 265 1.473228 9 C dxy
140 -1.435124 5 C py 284 1.370141 10 C px
Vector 297 Occ=0.000000D+00 E= 4.158841D+00
MO Center= 2.0D+00, -4.1D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.785577 3 C s 76 1.722964 3 C s
254 -1.528001 9 C s 250 1.258576 9 C s
192 1.237225 7 C s 134 -1.193188 5 C s
51 -1.170783 2 C s 284 1.051633 10 C px
225 -1.012069 8 C s 163 -0.792059 6 C s
Vector 298 Occ=0.000000D+00 E= 4.170940D+00
MO Center= 1.0D+00, 1.8D+00, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.893500 3 C s 254 -1.828315 9 C s
192 1.334987 7 C s 76 1.318230 3 C s
168 -1.321386 6 C px 221 -1.305732 8 C s
51 -1.270589 2 C s 139 1.254345 5 C px
135 1.072157 5 C px 225 1.071013 8 C s
Vector 299 Occ=0.000000D+00 E= 4.190296D+00
MO Center= -5.2D-01, -9.9D-02, 7.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.683523 5 C s 279 -5.778159 10 C s
51 4.559700 2 C s 76 -3.864277 3 C s
163 -2.623332 6 C s 281 -2.328473 10 C py
275 2.265616 10 C s 192 2.181845 7 C s
130 -2.057606 5 C s 221 -1.765780 8 C s
Vector 300 Occ=0.000000D+00 E= 4.222426D+00
MO Center= -1.1D+00, -6.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.427334 5 C s 279 -3.376823 10 C s
76 -2.610568 3 C s 192 2.353739 7 C s
275 1.893934 10 C s 130 -1.765150 5 C s
221 -1.719808 8 C s 91 1.601614 3 C dxy
250 1.584362 9 C s 136 -1.440990 5 C py
Vector 301 Occ=0.000000D+00 E= 4.235109D+00
MO Center= 1.4D+00, 5.2D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.880666 2 C s 196 -3.739686 7 C s
221 -3.726590 8 C s 330 -3.624164 14 H s
235 3.515392 8 C dxx 217 3.162911 8 C s
149 -2.494683 5 C dxy 279 2.490465 10 C s
225 2.182415 8 C s 267 -2.047979 9 C dyy
Vector 302 Occ=0.000000D+00 E= 4.246009D+00
MO Center= 6.6D-01, -9.7D-02, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.121172 8 C s 192 4.813140 7 C s
250 4.304814 9 C s 225 3.730228 8 C s
340 3.599621 15 H s 246 -3.469205 9 C s
267 -3.126831 9 C dyy 51 -3.007991 2 C s
279 -2.820321 10 C s 217 2.500113 8 C s
Vector 303 Occ=0.000000D+00 E= 4.249000D+00
MO Center= 1.1D+00, 4.9D-01, -3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.524296 6 C s 149 3.247674 5 C dxy
254 -2.915082 9 C s 265 -2.607243 9 C dxy
178 2.583049 6 C dxy 80 2.505269 3 C s
320 2.497124 13 H s 134 -2.441886 5 C s
136 -2.453359 5 C py 250 -2.193676 9 C s
Vector 304 Occ=0.000000D+00 E= 4.272871D+00
MO Center= 7.0D-01, 8.0D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.453464 13 H s 163 3.081798 6 C s
180 -2.723795 6 C dyy 159 -2.655124 6 C s
148 2.542491 5 C dxx 51 2.468999 2 C s
76 -2.481206 3 C s 178 2.433654 6 C dxy
47 2.406815 2 C s 265 2.204584 9 C dxy
Vector 305 Occ=0.000000D+00 E= 4.291048D+00
MO Center= 9.0D-01, 1.7D-01, 5.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -8.491530 10 C s 134 8.002188 5 C s
250 6.062758 9 C s 163 -3.657789 6 C s
51 -3.605017 2 C s 130 -3.346460 5 C s
139 -2.950587 5 C px 296 2.805542 10 C dyy
148 -2.752365 5 C dxx 221 -2.612955 8 C s
Vector 306 Occ=0.000000D+00 E= 4.332262D+00
MO Center= -9.6D-02, -5.2D-01, 6.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.345046 10 C s 250 -3.925596 9 C s
47 2.705753 2 C s 221 2.608814 8 C s
51 2.554342 2 C s 254 2.461189 9 C s
275 -2.170448 10 C s 296 -2.126104 10 C dyy
192 -2.077825 7 C s 225 -2.079950 8 C s
Vector 307 Occ=0.000000D+00 E= 4.350336D+00
MO Center= 1.5D+00, 4.3D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.051412 9 C s 279 -5.900717 10 C s
192 3.578837 7 C s 196 -3.392754 7 C s
148 3.219368 5 C dxx 221 -2.875172 8 C s
164 -2.804471 6 C px 320 2.544721 13 H s
168 2.510393 6 C px 251 -2.491886 9 C px
Vector 308 Occ=0.000000D+00 E= 4.368014D+00
MO Center= 9.8D-01, 1.9D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.497344 8 C s 250 6.034845 9 C s
279 -5.061416 10 C s 196 -4.860704 7 C s
350 -4.680776 16 H s 192 4.650268 7 C s
275 4.194325 10 C s 296 3.851263 10 C dyy
159 3.688340 6 C s 246 -3.690999 9 C s
Vector 309 Occ=0.000000D+00 E= 4.423170D+00
MO Center= 3.0D+00, 4.0D-01, -6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.454684 8 C s 250 -4.797228 9 C s
223 -4.520625 8 C py 252 -4.216583 9 C py
283 3.053085 10 C s 225 -2.967765 8 C s
227 2.980499 8 C py 265 2.972943 9 C dxy
281 2.939063 10 C py 255 2.879847 9 C px
Vector 310 Occ=0.000000D+00 E= 4.486906D+00
MO Center= 1.5D+00, -3.0D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.695597 9 C s 196 3.596469 7 C s
246 -3.366803 9 C s 238 2.824967 8 C dyy
275 2.828613 10 C s 264 -2.704738 9 C dxx
134 -2.644585 5 C s 254 -2.606586 9 C s
280 -2.518827 10 C px 217 2.315173 8 C s
Vector 311 Occ=0.000000D+00 E= 4.520297D+00
MO Center= 1.4D+00, 5.1D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.162645 5 C py 280 -6.032223 10 C px
223 -4.987659 8 C py 227 4.959649 8 C py
163 -4.629580 6 C s 164 4.368639 6 C px
251 -4.325472 9 C px 168 -4.292800 6 C px
165 4.230652 6 C py 197 -3.855383 7 C px
Vector 312 Occ=0.000000D+00 E= 4.547676D+00
MO Center= 1.4D+00, 3.0D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.486428 10 C dxy 350 -6.483411 16 H s
265 5.940595 9 C dxy 340 5.794199 15 H s
196 -5.009579 7 C s 279 4.905040 10 C s
254 4.507102 9 C s 296 4.421749 10 C dyy
192 4.275546 7 C s 250 -3.622680 9 C s
Vector 313 Occ=0.000000D+00 E= 4.627793D+00
MO Center= 1.1D+00, 3.9D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.095636 5 C s 151 -5.568693 5 C dyy
340 5.215146 15 H s 246 -4.508781 9 C s
163 -4.268366 6 C s 267 -4.178927 9 C dyy
130 -4.138866 5 C s 275 4.060115 10 C s
178 3.982386 6 C dxy 293 3.905749 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.709185D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.699950 1 Cl s 51 -6.474367 2 C s
5 6.142522 1 Cl s 32 -4.393488 1 Cl dxx
35 -4.356086 1 Cl dyy 37 -4.342074 1 Cl dzz
4 -3.590242 1 Cl s 26 -3.051139 1 Cl dxx
29 -3.058007 1 Cl dyy 31 -3.055443 1 Cl dzz
Vector 315 Occ=0.000000D+00 E= 4.716823D+00
MO Center= 3.8D-01, 3.6D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.530519 3 C s 51 4.833743 2 C s
80 -4.643206 3 C s 178 3.981591 6 C dxy
320 3.900416 13 H s 330 -3.896314 14 H s
254 3.787912 9 C s 163 -3.768693 6 C s
148 3.742308 5 C dxx 225 -3.416388 8 C s
Vector 316 Occ=0.000000D+00 E= 4.841898D+00
MO Center= 1.9D+00, -5.8D-02, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.355662 5 C px 250 3.195065 9 C s
80 2.897269 3 C s 320 2.718993 13 H s
138 2.688863 5 C s 178 2.610682 6 C dxy
163 -2.262586 6 C s 254 -2.240532 9 C s
196 -1.905482 7 C s 225 1.799769 8 C s
Vector 317 Occ=0.000000D+00 E= 4.864935D+00
MO Center= -2.7D-01, -3.0D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.931837 2 C s 279 2.866096 10 C s
294 2.471831 10 C dxy 350 -2.368761 16 H s
167 -2.316291 6 C s 192 -2.179604 7 C s
330 2.141153 14 H s 163 1.996950 6 C s
22 -1.925038 1 Cl s 81 1.779815 3 C px
Vector 318 Occ=0.000000D+00 E= 4.989810D+00
MO Center= 1.5D+00, 6.8D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.713254 2 C s 134 -3.182933 5 C s
139 2.597021 5 C px 178 -2.599680 6 C dxy
151 2.441331 5 C dyy 254 -2.164609 9 C s
167 -2.062200 6 C s 225 2.051345 8 C s
279 1.968173 10 C s 221 1.855276 8 C s
Vector 319 Occ=0.000000D+00 E= 5.111655D+00
MO Center= 8.3D-01, 3.6D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.928391 5 C s 80 3.822107 3 C s
139 3.602319 5 C px 225 3.383199 8 C s
196 -3.280644 7 C s 254 -2.411501 9 C s
51 -2.125066 2 C s 131 -1.909127 5 C px
285 -1.584416 10 C py 169 1.432451 6 C py
Vector 320 Occ=0.000000D+00 E= 5.210585D+00
MO Center= -1.5D+00, 2.3D-01, 8.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.329666 3 C pz 139 1.328131 5 C px
51 1.233990 2 C s 91 1.178647 3 C dxy
80 1.159557 3 C s 53 1.095286 2 C py
81 1.060694 3 C px 104 1.040733 4 O pz
57 0.928607 2 C dxz 255 0.922180 9 C px
Vector 321 Occ=0.000000D+00 E= 5.227094D+00
MO Center= 7.0D-01, 1.5D+00, -8.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.654378 8 C s 168 2.523822 6 C px
254 2.253365 9 C s 140 1.899307 5 C py
226 1.802501 8 C px 167 1.730976 6 C s
189 -1.365408 7 C px 80 -1.326153 3 C s
322 1.294690 13 H s 196 -1.194727 7 C s
Vector 322 Occ=0.000000D+00 E= 5.242994D+00
MO Center= 2.2D+00, 2.6D-01, -4.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.898033 5 C dxy 267 1.801647 9 C dyy
350 1.579329 16 H s 161 1.457560 6 C py
217 -1.432229 8 C s 132 1.410070 5 C py
218 1.365552 8 C px 246 1.353813 9 C s
277 1.356316 10 C py 294 -1.321522 10 C dxy
Vector 323 Occ=0.000000D+00 E= 5.263178D+00
MO Center= -7.1D-01, 7.3D-01, 5.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.045987 2 C s 225 1.795137 8 C s
283 -1.577678 10 C s 149 -1.327456 5 C dxy
80 -1.313308 3 C s 280 1.293728 10 C px
250 -1.239467 9 C s 91 -1.211093 3 C dxy
136 -1.178899 5 C py 52 1.116498 2 C px
Vector 324 Occ=0.000000D+00 E= 5.321707D+00
MO Center= 1.7D+00, -8.4D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.270720 9 C dxy 294 3.232065 10 C dxy
296 2.836335 10 C dyy 340 2.657605 15 H s
350 -2.654995 16 H s 267 -2.527866 9 C dyy
246 -2.401989 9 C s 275 2.351409 10 C s
76 -2.090786 3 C s 196 -2.043348 7 C s
Vector 325 Occ=0.000000D+00 E= 5.375590D+00
MO Center= 1.5D+00, 5.0D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.808559 5 C dxy 276 -2.424186 10 C px
227 2.370868 8 C py 51 -2.314778 2 C s
219 -2.183710 8 C py 247 -2.183608 9 C px
132 2.116271 5 C py 283 2.082383 10 C s
236 1.966574 8 C dxy 255 1.840249 9 C px
Vector 326 Occ=0.000000D+00 E= 5.552363D+00
MO Center= -1.2D+00, 1.1D+00, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.634077 5 C dxy 47 -3.226527 2 C s
135 -3.072980 5 C px 77 -2.937020 3 C px
167 -2.531838 6 C s 51 2.152052 2 C s
196 2.080295 7 C s 138 -2.015441 5 C s
296 1.963749 10 C dyy 91 1.905674 3 C dxy
Vector 327 Occ=0.000000D+00 E= 6.381129D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.533069 3 C dxy 73 2.077346 3 C px
74 -1.967970 3 C py 103 -1.874833 4 O py
151 1.874394 5 C dyy 163 1.813948 6 C s
294 1.696997 10 C dxy 72 -1.519219 3 C s
93 -1.495823 3 C dyy 102 1.469239 4 O px
Vector 328 Occ=0.000000D+00 E= 6.958579D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.532502 2 C s 196 1.394097 7 C s
225 -1.312647 8 C s 284 1.293659 10 C px
115 1.269328 4 O dxz 167 -1.073411 6 C s
117 0.862992 4 O dyz 138 -0.820760 5 C s
283 0.784355 10 C s 255 0.738163 9 C px
Vector 329 Occ=0.000000D+00 E= 7.023304D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.797274 2 C s 91 -1.299667 3 C dxy
139 1.284625 5 C px 196 -1.224865 7 C s
138 1.129523 5 C s 47 -1.087373 2 C s
80 1.038786 3 C s 254 -1.026213 9 C s
283 -1.027337 10 C s 169 0.983454 6 C py
Vector 330 Occ=0.000000D+00 E= 7.194162D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.415162 4 O dyz 115 -1.164809 4 O dxz
123 -1.045468 4 O dyz 134 -0.868039 5 C s
121 0.856549 4 O dxz 136 0.818424 5 C py
94 -0.659950 3 C dyz 279 0.587920 10 C s
92 0.551793 3 C dxz 135 0.552246 5 C px
Vector 331 Occ=0.000000D+00 E= 7.409079D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.587192 5 C dxy 80 1.365557 3 C s
91 1.321638 3 C dxy 279 -1.265318 10 C s
93 1.237971 3 C dyy 138 1.217969 5 C s
105 -1.155741 4 O s 47 1.129677 2 C s
106 -1.120963 4 O px 78 1.095774 3 C py
Vector 332 Occ=0.000000D+00 E= 7.463930D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.312142 4 O s 134 -3.047276 5 C s
47 -2.900225 2 C s 78 -2.869437 3 C py
279 2.832469 10 C s 90 -2.508915 3 C dxx
51 -2.446096 2 C s 107 -2.411094 4 O py
93 -2.156367 3 C dyy 76 1.905261 3 C s
Vector 333 Occ=0.000000D+00 E= 8.747622D+00
MO Center= 1.8D+00, 3.2D-01, -3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.566696 9 C s 275 3.250503 10 C s
217 3.000029 8 C s 130 2.771592 5 C s
159 2.505529 6 C s 188 2.461936 7 C s
279 2.344761 10 C s 250 2.283064 9 C s
80 -2.219849 3 C s 134 2.207551 5 C s
Vector 334 Occ=0.000000D+00 E= 8.869922D+00
MO Center= 1.8D+00, 8.4D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.454405 7 C s 275 -3.547406 10 C s
159 3.243297 6 C s 163 2.944230 6 C s
250 -2.712788 9 C s 246 -2.462035 9 C s
192 2.232718 7 C s 279 -1.960125 10 C s
200 -1.802327 7 C dxx 205 -1.806893 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.873473D+00
MO Center= 7.8D-01, 3.6D-01, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.150209 5 C s 47 3.926154 2 C s
134 -3.229378 5 C s 217 2.998466 8 C s
221 2.741155 8 C s 76 -2.691271 3 C s
43 2.326179 2 C s 246 2.265108 9 C s
159 -2.069810 6 C s 72 -2.032469 3 C s
Vector 336 Occ=0.000000D+00 E= 8.900991D+00
MO Center= -9.9D-01, -5.1D-01, 8.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.517445 2 C s 43 5.255153 2 C s
55 -2.914957 2 C dxx 58 -2.899151 2 C dyy
60 -2.909722 2 C dzz 61 -2.721453 2 C dxx
66 -2.730972 2 C dzz 64 -2.684666 2 C dyy
254 2.018007 9 C s 196 -1.871511 7 C s
Vector 337 Occ=0.000000D+00 E= 8.986614D+00
MO Center= -5.1D-01, 5.3D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.922502 3 C s 72 5.493095 3 C s
87 -2.802142 3 C dyy 89 -2.781487 3 C dzz
84 -2.763779 3 C dxx 93 -2.606497 3 C dyy
90 -2.367327 3 C dxx 95 -2.351145 3 C dzz
51 -2.199533 2 C s 275 -1.828819 10 C s
Vector 338 Occ=0.000000D+00 E= 9.098715D+00
MO Center= 1.6D+00, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.849157 7 C s 279 -6.522377 10 C s
192 -4.520371 7 C s 225 -4.381000 8 C s
134 4.150371 5 C s 188 -3.353589 7 C s
76 -3.267022 3 C s 250 3.272750 9 C s
254 -3.035733 9 C s 275 -2.992783 10 C s
Vector 339 Occ=0.000000D+00 E= 9.117118D+00
MO Center= 1.8D+00, 5.7D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.861176 8 C s 250 5.448063 9 C s
221 -5.096751 8 C s 163 4.886933 6 C s
254 -4.786806 9 C s 134 -4.473555 5 C s
283 -3.652334 10 C s 167 -3.328379 6 C s
139 3.027367 5 C px 159 2.931639 6 C s
Vector 340 Occ=0.000000D+00 E= 9.221510D+00
MO Center= 1.8D+00, 8.5D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.018246 7 C s 163 6.511626 6 C s
221 6.067705 8 C s 134 -5.773836 5 C s
250 -5.682532 9 C s 279 5.455335 10 C s
196 3.720618 7 C s 225 -3.695420 8 C s
188 -2.904185 7 C s 51 2.587791 2 C s
Vector 341 Occ=0.000000D+00 E= 1.446248D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.455802 1 Cl s 5 4.841049 1 Cl s
3 -3.142782 1 Cl s 26 -2.642336 1 Cl dxx
29 -2.642625 1 Cl dyy 31 -2.641743 1 Cl dzz
51 -2.572356 2 C s 32 -2.125961 1 Cl dxx
35 -2.123319 1 Cl dyy 37 -2.124311 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.793810D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.581487 4 O s 105 7.311773 4 O s
113 -3.320401 4 O dxx 116 -3.321446 4 O dyy
118 -3.316843 4 O dzz 124 -2.829688 4 O dzz
119 -2.790607 4 O dxx 122 -2.771577 4 O dyy
80 2.668332 3 C s 51 2.245283 2 C s
Vector 343 Occ=0.000000D+00 E= 2.609816D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.690693 1 Cl py 8 2.668616 1 Cl py
12 -2.023717 1 Cl pz 9 -2.007250 1 Cl pz
14 -1.915951 1 Cl py 196 1.601891 7 C s
284 1.456512 10 C px 15 1.443142 1 Cl pz
80 1.446912 3 C s 254 -1.266646 9 C s
Vector 344 Occ=0.000000D+00 E= 2.620934D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.818369 1 Cl px 7 2.797950 1 Cl px
13 -2.022199 1 Cl px 12 -1.919519 1 Cl pz
9 -1.905944 1 Cl pz 15 1.381553 1 Cl pz
284 -1.229815 10 C px 255 -1.153626 9 C px
283 -1.147904 10 C s 196 -1.133150 7 C s
Vector 345 Occ=0.000000D+00 E= 2.727960D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.995884 2 C s 8 -2.150236 1 Cl py
11 -2.144482 1 Cl py 9 -2.117880 1 Cl pz
12 -2.111934 1 Cl pz 7 -1.915181 1 Cl px
10 -1.910401 1 Cl px 14 1.677650 1 Cl py
15 1.655754 1 Cl pz 13 1.489656 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.458725D+01
MO Center= 1.7D+00, 6.5D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.391822 7 C s 254 3.129024 9 C s
279 3.028144 10 C s 196 -2.905750 7 C s
47 2.865127 2 C s 192 2.874797 7 C s
80 -2.850886 3 C s 246 2.799070 9 C s
184 -2.311514 7 C s 225 2.280251 8 C s
Vector 347 Occ=0.000000D+00 E= 3.526165D+01
MO Center= -1.1D+00, -5.6D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.865176 2 C s 43 4.689805 2 C s
39 -4.188875 2 C s 61 -3.018397 2 C dxx
64 -2.995690 2 C dyy 66 -2.988270 2 C dzz
225 2.780152 8 C s 196 -2.647972 7 C s
60 -2.581120 2 C dzz 55 -2.559217 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.569533D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.060811 3 C s 221 -5.064664 8 C s
225 3.863134 8 C s 217 -3.395725 8 C s
163 3.315873 6 C s 47 -2.781641 2 C s
159 2.591965 6 C s 213 2.590269 8 C s
192 2.556972 7 C s 188 2.294079 7 C s
Vector 349 Occ=0.000000D+00 E= 3.584166D+01
MO Center= 1.9D+00, 6.7D-01, -3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.457165 9 C s 196 6.175895 7 C s
254 -4.749206 9 C s 192 -4.693468 7 C s
188 -3.965057 7 C s 140 -3.686379 5 C py
168 -3.281207 6 C px 279 -3.236035 10 C s
76 2.792939 3 C s 184 2.772465 7 C s
Vector 350 Occ=0.000000D+00 E= 3.593233D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.596115 7 C s 225 -6.071779 8 C s
279 -5.886609 10 C s 221 4.291976 8 C s
76 -4.126971 3 C s 163 3.570763 6 C s
275 -3.468657 10 C s 138 -3.430888 5 C s
159 3.223751 6 C s 134 3.061984 5 C s
Vector 351 Occ=0.000000D+00 E= 3.613536D+01
MO Center= 6.7D-01, 7.2D-01, -1.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.096832 8 C s 221 -4.933843 8 C s
163 4.436318 6 C s 76 -4.307629 3 C s
250 4.164685 9 C s 254 -3.955940 9 C s
283 -3.922347 10 C s 72 -3.659827 3 C s
134 -3.411226 5 C s 80 3.197712 3 C s
Vector 352 Occ=0.000000D+00 E= 3.625251D+01
MO Center= 6.6D-01, 2.3D-01, -8.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.643506 5 C s 225 -4.367960 8 C s
76 -4.229372 3 C s 130 4.011142 5 C s
275 3.513676 10 C s 126 -3.147369 5 C s
151 -2.787252 5 C dyy 250 -2.248476 9 C s
271 -2.158697 10 C s 93 2.008405 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.651875D+01
MO Center= 1.4D+00, 6.1D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.245672 6 C s 134 -5.529559 5 C s
192 -5.551092 7 C s 279 5.180553 10 C s
221 5.111333 8 C s 250 -5.056091 9 C s
76 4.064326 3 C s 196 3.467327 7 C s
225 -3.357254 8 C s 275 3.163861 10 C s
Vector 354 Occ=0.000000D+00 E= 6.750477D+01
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.390513 4 O s 101 5.180699 4 O s
97 -4.358860 4 O s 80 3.044239 3 C s
96 2.717163 4 O s 124 -2.584571 4 O dzz
119 -2.562452 4 O dxx 122 -2.553117 4 O dyy
51 2.501896 2 C s 113 -2.369035 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.212354D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979142 1 Cl s 3 -1.766744 1 Cl s
1 -1.555303 1 Cl s 6 1.226553 1 Cl s
5 1.081649 1 Cl s 4 0.775793 1 Cl s
26 -0.624837 1 Cl dxx 29 -0.624875 1 Cl dyy
31 -0.624672 1 Cl dzz 51 -0.600840 2 C s
center of mass
--------------
x = -0.11055790 y = 0.00267433 z = -0.02899591
moments of inertia (a.u.)
------------------
1112.066377378576 -699.735358717887 319.736152230008
-699.735358717887 2331.694294100351 4.477247894871
319.736152230008 4.477247894871 3169.651514779859
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -1.832902 -0.167401 -0.167401 -1.498101
1 0 1 0 -2.859387 -1.581141 -1.581141 0.302894
1 0 0 1 0.989022 0.699672 0.699672 -0.410323
2 2 0 0 -77.015949 -612.048975 -612.048975 1147.082002
2 1 1 0 -12.645015 -178.021241 -178.021241 343.397466
2 1 0 1 1.998300 91.619117 91.619117 -181.239934
2 0 2 0 -69.948283 -288.699501 -288.699501 507.450720
2 0 1 1 1.667034 4.053215 4.053215 -6.439395
2 0 0 2 -52.516493 -66.833219 -66.833219 81.149944
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-107312.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 5446.7 date: Sat Oct 10 11:27:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12952E-06
Largest S eigenvalue : 4.71625E-06
Time after variat. SCF: 5450.5
Time prior to 1st pass: 5450.6
Total DFT energy = -844.005650651261
One electron energy = -2220.457732760433
Coulomb energy = 928.207960148930
Exchange-Corr. energy = -82.675534714939
Nuclear repulsion energy = 530.919656675182
Numeric. integr. density = 79.999962854301
Total iterative time = 102.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.505106 -3.405214 -0.346711 0.000484 0.000345 0.000438
2 C -2.991093 -1.385118 2.025922 0.000000 0.000000 0.000000
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 5593.4 date: Sat Oct 10 11:30:18 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12902E-06
Largest S eigenvalue : 4.73672E-06
Time after variat. SCF: 5597.2
Time prior to 1st pass: 5597.3
Total DFT energy = -844.005650514952
One electron energy = -2219.880443046739
Coulomb energy = 927.917457010427
Exchange-Corr. energy = -82.673965289430
Nuclear repulsion energy = 530.631300810791
Numeric. integr. density = 79.999962558650
Total iterative time = 102.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.525106 -3.405214 -0.346711 -0.000502 -0.000381 -0.000472
2 C -2.991093 -1.385118 2.025922 0.000000 0.000000 0.000000
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 5741.5 date: Sat Oct 10 11:32:46 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12942E-06
Largest S eigenvalue : 4.71628E-06
Time after variat. SCF: 5745.3
Time prior to 1st pass: 5745.4
Total DFT energy = -844.005649607812
One electron energy = -2220.486930030154
Coulomb energy = 928.222763938429
Exchange-Corr. energy = -82.675760994657
Nuclear repulsion energy = 530.934277478571
Numeric. integr. density = 79.999962196409
Total iterative time = 102.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.395214 -0.346711 0.000356 0.000673 0.000581
2 C -2.991093 -1.385118 2.025922 0.000000 0.000000 0.000000
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 5889.1 date: Sat Oct 10 11:35:13 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12912E-06
Largest S eigenvalue : 4.73660E-06
Time after variat. SCF: 5892.8
Time prior to 1st pass: 5892.9
Total DFT energy = -844.005649583821
One electron energy = -2219.851554336223
Coulomb energy = 927.902806278985
Exchange-Corr. energy = -82.673745043222
Nuclear repulsion energy = 530.616843516639
Numeric. integr. density = 79.999963279495
Total iterative time = 102.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.415214 -0.346711 -0.000370 -0.000706 -0.000610
2 C -2.991093 -1.385118 2.025922 0.000000 0.000000 0.000000
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 6038.8 date: Sat Oct 10 11:37:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12885E-06
Largest S eigenvalue : 4.73303E-06
Time after variat. SCF: 6042.6
Time prior to 1st pass: 6042.7
Total DFT energy = -844.005648030987
One electron energy = -2220.335579745572
Coulomb energy = 928.145511729015
Exchange-Corr. energy = -82.675930907701
Nuclear repulsion energy = 530.860350893272
Numeric. integr. density = 79.999963069870
Total iterative time = 76.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.336711 0.000447 0.000580 0.000943
2 C -2.991093 -1.385118 2.025922 0.000000 0.000000 0.000000
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 6160.9 date: Sat Oct 10 11:39:45 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12969E-06
Largest S eigenvalue : 4.71994E-06
Time after variat. SCF: 6164.7
Time prior to 1st pass: 6164.8
Total DFT energy = -844.005647782936
One electron energy = -2220.002329169361
Coulomb energy = 927.979731973222
Exchange-Corr. energy = -82.673610844312
Nuclear repulsion energy = 530.690560257515
Numeric. integr. density = 79.999962358797
Total iterative time = 77.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.356711 -0.000457 -0.000606 -0.000968
2 C -2.991093 -1.385118 2.025922 0.000000 0.000000 0.000000
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 6285.5 date: Sat Oct 10 11:41:50 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12909E-06
Largest S eigenvalue : 4.73458E-06
Time after variat. SCF: 6289.2
Time prior to 1st pass: 6289.3
Total DFT energy = -844.005626610994
One electron energy = -2220.207813458425
Coulomb energy = 928.082818734343
Exchange-Corr. energy = -82.674846120243
Nuclear repulsion energy = 530.794214233332
Numeric. integr. density = 79.999962514950
Total iterative time = 103.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000432 -0.000164 -0.000220
2 C -2.981093 -1.385118 2.025922 0.005270 -0.001361 -0.000633
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 6448.3 date: Sat Oct 10 11:44:32 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12945E-06
Largest S eigenvalue : 4.71857E-06
Time after variat. SCF: 6452.0
Time prior to 1st pass: 6452.1
Total DFT energy = -844.005626664245
One electron energy = -2220.130186567868
Coulomb energy = 928.042524255840
Exchange-Corr. energy = -82.674663093302
Nuclear repulsion energy = 530.756698741086
Numeric. integr. density = 79.999962893185
Total iterative time = 102.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000416 0.000127 0.000183
2 C -3.001093 -1.385118 2.025922 -0.005278 0.001458 0.000696
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 6611.2 date: Sat Oct 10 11:47:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12974E-06
Largest S eigenvalue : 4.71921E-06
Time after variat. SCF: 6614.9
Time prior to 1st pass: 6615.0
Total DFT energy = -844.005632034775
One electron energy = -2220.209640139356
Coulomb energy = 928.083621345492
Exchange-Corr. energy = -82.675003905368
Nuclear repulsion energy = 530.795390664456
Numeric. integr. density = 79.999962835518
Total iterative time = 127.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000148 -0.000501 -0.000257
2 C -2.991093 -1.375118 2.025922 -0.001397 0.004128 -0.000681
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 6798.4 date: Sat Oct 10 11:50:22 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12880E-06
Largest S eigenvalue : 4.73363E-06
Time after variat. SCF: 6802.1
Time prior to 1st pass: 6802.2
Total DFT energy = -844.005633431358
One electron energy = -2220.128834588110
Coulomb energy = 928.041944854672
Exchange-Corr. energy = -82.674507871870
Nuclear repulsion energy = 530.755764173950
Numeric. integr. density = 79.999962553375
Total iterative time = 131.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000134 0.000469 0.000228
2 C -2.991093 -1.395118 2.025922 0.001437 -0.004004 0.000665
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 6989.8 date: Sat Oct 10 11:53:34 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13217E-06
Largest S eigenvalue : 4.73615E-06
Time after variat. SCF: 6993.5
Time prior to 1st pass: 6993.6
Total DFT energy = -844.005633111658
One electron energy = -2219.999288263698
Coulomb energy = 927.978808077921
Exchange-Corr. energy = -82.674770833865
Nuclear repulsion energy = 530.689617907984
Numeric. integr. density = 79.999962015653
Total iterative time = 105.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000259 -0.000349 -0.000697
2 C -2.991093 -1.385118 2.035922 -0.000673 -0.000620 0.003993
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 7155.8 date: Sat Oct 10 11:56:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12635E-06
Largest S eigenvalue : 4.71650E-06
Time after variat. SCF: 7159.6
Time prior to 1st pass: 7159.7
Total DFT energy = -844.005632425303
One electron energy = -2220.338833324411
Coulomb energy = 928.146288544240
Exchange-Corr. energy = -82.674391549541
Nuclear repulsion energy = 530.861303904409
Numeric. integr. density = 79.999963425485
Total iterative time = 78.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000241 0.000308 0.000661
2 C -2.991093 -1.385118 2.015922 0.000638 0.000719 -0.003997
3 C -1.874005 1.016921 0.829126 0.000000 0.000000 0.000000
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 7291.2 date: Sat Oct 10 11:58:35 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12914E-06
Largest S eigenvalue : 4.67199E-06
Time after variat. SCF: 7295.0
Time prior to 1st pass: 7295.1
Total DFT energy = -844.005621597949
One electron energy = -2220.182321528781
Coulomb energy = 928.070851596727
Exchange-Corr. energy = -82.673821275157
Nuclear repulsion energy = 530.779669609261
Numeric. integr. density = 79.999963220466
Total iterative time = 130.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000062 -0.000092 -0.000026
2 C -2.991093 -1.385118 2.025922 -0.001121 -0.000311 0.000305
3 C -1.864005 1.016921 0.829126 0.006269 -0.001952 -0.000769
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 7489.5 date: Sat Oct 10 12:01:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12940E-06
Largest S eigenvalue : 4.78084E-06
Time after variat. SCF: 7493.3
Time prior to 1st pass: 7493.3
Total DFT energy = -844.005621981422
One electron energy = -2220.156549755079
Coulomb energy = 928.054960183286
Exchange-Corr. energy = -82.675720065353
Nuclear repulsion energy = 530.771687655724
Numeric. integr. density = 79.999962174163
Total iterative time = 132.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000040 0.000050 -0.000015
2 C -2.991093 -1.385118 2.025922 0.001129 0.000428 -0.000306
3 C -1.884005 1.016921 0.829126 -0.006238 0.001923 0.000675
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 7696.7 date: Sat Oct 10 12:05:21 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12901E-06
Largest S eigenvalue : 4.72502E-06
Time after variat. SCF: 7700.7
Time prior to 1st pass: 7700.7
Total DFT energy = -844.005621264167
One electron energy = -2220.168188392270
Coulomb energy = 928.062246904518
Exchange-Corr. energy = -82.676613114652
Nuclear repulsion energy = 530.776933338237
Numeric. integr. density = 79.999962746999
Total iterative time = 131.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000091 -0.000178 -0.000062
2 C -2.991093 -1.385118 2.025922 -0.000204 -0.000817 0.000281
3 C -1.874005 1.026921 0.829126 -0.002009 0.006446 -0.000656
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 7903.5 date: Sat Oct 10 12:08:48 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12951E-06
Largest S eigenvalue : 4.72771E-06
Time after variat. SCF: 7908.3
Time prior to 1st pass: 7908.4
Total DFT energy = -844.005620257019
One electron energy = -2220.170694668626
Coulomb energy = 928.063563529808
Exchange-Corr. energy = -82.672929434437
Nuclear repulsion energy = 530.774440316237
Numeric. integr. density = 79.999962513978
Total iterative time = 132.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000074 0.000141 0.000024
2 C -2.991093 -1.385118 2.025922 0.000222 0.000965 -0.000302
3 C -1.874005 1.006921 0.829126 0.001877 -0.006479 0.000599
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 8111.1 date: Sat Oct 10 12:12:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12901E-06
Largest S eigenvalue : 4.73166E-06
Time after variat. SCF: 8115.0
Time prior to 1st pass: 8115.1
Total DFT energy = -844.005640590953
One electron energy = -2220.132562411568
Coulomb energy = 928.042855692471
Exchange-Corr. energy = -82.674451674355
Nuclear repulsion energy = 530.758517802499
Numeric. integr. density = 79.999961853401
Total iterative time = 103.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000131 -0.000236 0.000000
2 C -2.991093 -1.385118 2.025922 0.000231 0.000287 -0.000910
3 C -1.874005 1.016921 0.839126 -0.000739 -0.000680 0.002533
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 8290.4 date: Sat Oct 10 12:15:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12954E-06
Largest S eigenvalue : 4.72194E-06
Time after variat. SCF: 8294.1
Time prior to 1st pass: 8294.2
Total DFT energy = -844.005639838498
One electron energy = -2220.204398243738
Coulomb energy = 928.082038487750
Exchange-Corr. energy = -82.675020995757
Nuclear repulsion energy = 530.791740913247
Numeric. integr. density = 79.999963538986
Total iterative time = 102.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000111 0.000195 -0.000040
2 C -2.991093 -1.385118 2.025922 -0.000224 -0.000168 0.000909
3 C -1.874005 1.016921 0.819126 0.000738 0.000562 -0.002595
4 O -3.278152 2.857284 0.713569 0.000000 0.000000 0.000000
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 8467.1 date: Sat Oct 10 12:18:11 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12942E-06
Largest S eigenvalue : 4.72363E-06
Time after variat. SCF: 8471.9
Time prior to 1st pass: 8472.0
Total DFT energy = -844.005637057671
One electron energy = -2220.401248681500
Coulomb energy = 928.180895598287
Exchange-Corr. energy = -82.677587658301
Nuclear repulsion energy = 530.892303683843
Numeric. integr. density = 79.999962770324
Total iterative time = 130.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000005 -0.000039 -0.000030
2 C -2.991093 -1.385118 2.025922 0.000199 0.000211 -0.000025
3 C -1.874005 1.016921 0.829126 -0.002863 0.002475 -0.000100
4 O -3.268152 2.857284 0.713569 0.003198 -0.003083 0.000046
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 8674.6 date: Sat Oct 10 12:21:39 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12912E-06
Largest S eigenvalue : 4.72925E-06
Time after variat. SCF: 8678.5
Time prior to 1st pass: 8678.5
Total DFT energy = -844.005637211400
One electron energy = -2219.937149660664
Coulomb energy = 927.944628682934
Exchange-Corr. energy = -82.671931740088
Nuclear repulsion energy = 530.658815506418
Numeric. integr. density = 79.999962604771
Total iterative time = 134.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000016 -0.000003 -0.000010
2 C -2.991093 -1.385118 2.025922 -0.000192 -0.000100 0.000025
3 C -1.874005 1.016921 0.829126 0.002819 -0.002493 0.000027
4 O -3.288152 2.857284 0.713569 -0.003169 0.003019 -0.000035
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 8885.4 date: Sat Oct 10 12:25:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12920E-06
Largest S eigenvalue : 4.72714E-06
Time after variat. SCF: 8889.1
Time prior to 1st pass: 8889.2
Total DFT energy = -844.005628475873
One electron energy = -2219.878162500409
Coulomb energy = 927.915317213284
Exchange-Corr. energy = -82.671029966842
Nuclear repulsion energy = 530.628246778093
Numeric. integr. density = 79.999962530530
Total iterative time = 135.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000004 -0.000005 -0.000006
2 C -2.991093 -1.385118 2.025922 0.000223 -0.000613 0.000175
3 C -1.874005 1.016921 0.829126 0.002420 -0.004261 0.000260
4 O -3.278152 2.867284 0.713569 -0.002998 0.004893 -0.000465
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 9093.3 date: Sat Oct 10 12:28:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12933E-06
Largest S eigenvalue : 4.72576E-06
Time after variat. SCF: 9097.1
Time prior to 1st pass: 9097.2
Total DFT energy = -844.005628160071
One electron energy = -2220.460876515656
Coulomb energy = 928.210539559180
Exchange-Corr. energy = -82.678508965873
Nuclear repulsion energy = 530.923217762279
Numeric. integr. density = 79.999962842175
Total iterative time = 133.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000017 -0.000036 -0.000034
2 C -2.991093 -1.385118 2.025922 -0.000222 0.000734 -0.000179
3 C -1.874005 1.016921 0.829126 -0.002535 0.004278 -0.000340
4 O -3.278152 2.847284 0.713569 0.003099 -0.004998 0.000489
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 9302.9 date: Sat Oct 10 12:32:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12924E-06
Largest S eigenvalue : 4.72650E-06
Time after variat. SCF: 9306.7
Time prior to 1st pass: 9306.7
Total DFT energy = -844.005651026539
One electron energy = -2220.163432444434
Coulomb energy = 928.060186685015
Exchange-Corr. energy = -82.675139615557
Nuclear repulsion energy = 530.772734348437
Numeric. integr. density = 79.999962121214
Total iterative time = 102.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000005 0.000018 -0.000004
2 C -2.991093 -1.385118 2.025922 -0.000063 0.000266 0.000088
3 C -1.874005 1.016921 0.829126 -0.000054 0.000256 -0.000761
4 O -3.278152 2.857284 0.723569 0.000027 -0.000462 0.000394
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 9480.2 date: Sat Oct 10 12:35:04 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12929E-06
Largest S eigenvalue : 4.72635E-06
Time after variat. SCF: 9484.1
Time prior to 1st pass: 9484.2
Total DFT energy = -844.005650942047
One electron energy = -2220.176629533640
Coulomb energy = 928.068066176453
Exchange-Corr. energy = -82.674759138688
Nuclear repulsion energy = 530.777671553828
Numeric. integr. density = 79.999963309271
Total iterative time = 80.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000024 -0.000054 -0.000033
2 C -2.991093 -1.385118 2.025922 0.000068 -0.000155 -0.000094
3 C -1.874005 1.016921 0.829126 0.000110 -0.000414 0.000699
4 O -3.278152 2.857284 0.703569 -0.000080 0.000524 -0.000392
5 C 0.790193 1.016002 0.086626 0.000000 0.000000 0.000000
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 9640.2 date: Sat Oct 10 12:37:44 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12821E-06
Largest S eigenvalue : 4.74849E-06
Time after variat. SCF: 9644.0
Time prior to 1st pass: 9644.1
Total DFT energy = -844.005624953680
One electron energy = -2220.161279045920
Coulomb energy = 928.058133672175
Exchange-Corr. energy = -82.675198228616
Nuclear repulsion energy = 530.772718648681
Numeric. integr. density = 79.999961558723
Total iterative time = 134.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000029 -0.000042 -0.000028
2 C -2.991093 -1.385118 2.025922 -0.000029 0.000053 0.000053
3 C -1.874005 1.016921 0.829126 -0.001736 -0.000385 0.000415
4 O -3.278152 2.857284 0.713569 -0.000544 0.000488 0.000052
5 C 0.800193 1.016002 0.086626 0.005586 -0.000286 -0.001099
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 9863.7 date: Sat Oct 10 12:41:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13061E-06
Largest S eigenvalue : 4.70714E-06
Time after variat. SCF: 9867.6
Time prior to 1st pass: 9867.6
Total DFT energy = -844.005625292017
One electron energy = -2220.177754784985
Coulomb energy = 928.067749243023
Exchange-Corr. energy = -82.674341543436
Nuclear repulsion energy = 530.778721793382
Numeric. integr. density = 79.999963959348
Total iterative time = 132.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000008 0.000001 -0.000012
2 C -2.991093 -1.385118 2.025922 0.000035 0.000061 -0.000053
3 C -1.874005 1.016921 0.829126 0.001802 0.000297 -0.000509
4 O -3.278152 2.857284 0.713569 0.000544 -0.000481 -0.000044
5 C 0.780193 1.016002 0.086626 -0.005597 0.000365 0.001286
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 10088.1 date: Sat Oct 10 12:45:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13028E-06
Largest S eigenvalue : 4.70120E-06
Time after variat. SCF: 10092.0
Time prior to 1st pass: 10092.0
Total DFT energy = -844.005620890183
One electron energy = -2220.143880177014
Coulomb energy = 928.050005261517
Exchange-Corr. energy = -82.674777922256
Nuclear repulsion energy = 530.763031947569
Numeric. integr. density = 79.999962618739
Total iterative time = 134.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000015 -0.000026 -0.000035
2 C -2.991093 -1.385118 2.025922 -0.000230 0.000091 0.000158
3 C -1.874005 1.016921 0.829126 -0.000068 -0.001153 -0.000010
4 O -3.278152 2.857284 0.713569 0.000434 0.000034 -0.000086
5 C 0.790193 1.026002 0.086626 -0.000253 0.006381 0.000103
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 10310.8 date: Sat Oct 10 12:48:55 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12787E-06
Largest S eigenvalue : 4.75241E-06
Time after variat. SCF: 10314.6
Time prior to 1st pass: 10314.6
Total DFT energy = -844.005621798007
One electron energy = -2220.194686561037
Coulomb energy = 928.075616284446
Exchange-Corr. energy = -82.674770322146
Nuclear repulsion energy = 530.788218800730
Numeric. integr. density = 79.999962701932
Total iterative time = 133.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000007 -0.000016 -0.000005
2 C -2.991093 -1.385118 2.025922 0.000235 0.000021 -0.000158
3 C -1.874005 1.016921 0.829126 0.000056 0.001060 -0.000059
4 O -3.278152 2.857284 0.713569 -0.000441 -0.000021 0.000096
5 C 0.790193 1.006002 0.086626 0.000403 -0.006297 0.000044
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 10523.8 date: Sat Oct 10 12:52:28 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13097E-06
Largest S eigenvalue : 4.68337E-06
Time after variat. SCF: 10527.5
Time prior to 1st pass: 10527.6
Total DFT energy = -844.005643066764
One electron energy = -2220.165644195824
Coulomb energy = 928.058873045235
Exchange-Corr. energy = -82.674533493610
Nuclear repulsion energy = 530.775661577435
Numeric. integr. density = 79.999963644172
Total iterative time = 80.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000011 0.000001 -0.000019
2 C -2.991093 -1.385118 2.025922 0.000137 0.000126 0.000081
3 C -1.874005 1.016921 0.829126 0.000342 0.000071 -0.000909
4 O -3.278152 2.857284 0.713569 0.000067 -0.000049 0.000191
5 C 0.790193 1.016002 0.096626 -0.001152 0.000071 0.001783
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 10692.2 date: Sat Oct 10 12:55:16 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13025E-06
Largest S eigenvalue : 4.77292E-06
Time after variat. SCF: 10696.0
Time prior to 1st pass: 10696.1
Total DFT energy = -844.005645351070
One electron energy = -2220.171076227589
Coulomb energy = 928.065785757925
Exchange-Corr. energy = -82.674991755357
Nuclear repulsion energy = 530.774636873952
Numeric. integr. density = 79.999961778838
Total iterative time = 79.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000032 -0.000042 -0.000021
2 C -2.991093 -1.385118 2.025922 -0.000131 -0.000011 -0.000080
3 C -1.874005 1.016921 0.829126 -0.000345 -0.000164 0.000843
4 O -3.278152 2.857284 0.713569 -0.000074 0.000059 -0.000182
5 C 0.790193 1.016002 0.076626 0.001199 0.000008 -0.001614
6 C 2.099455 3.339983 -0.151167 0.000000 0.000000 0.000000
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 10863.3 date: Sat Oct 10 12:58:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12538E-06
Largest S eigenvalue : 4.75830E-06
Time after variat. SCF: 10867.1
Time prior to 1st pass: 10867.2
Total DFT energy = -844.005624553703
One electron energy = -2220.166230981821
Coulomb energy = 928.062932493737
Exchange-Corr. energy = -82.675118000399
Nuclear repulsion energy = 530.772791934779
Numeric. integr. density = 79.999962892295
Total iterative time = 129.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000003 -0.000006 -0.000013
2 C -2.991093 -1.385118 2.025922 -0.000065 0.000047 0.000016
3 C -1.874005 1.016921 0.829126 -0.000354 -0.000241 0.000033
4 O -3.278152 2.857284 0.713569 0.000047 -0.000094 0.000026
5 C 0.790193 1.016002 0.086626 -0.001254 -0.000253 0.000201
6 C 2.109455 3.339983 -0.151167 0.005729 -0.000561 -0.001312
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 11084.9 date: Sat Oct 10 13:01:49 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13335E-06
Largest S eigenvalue : 4.69554E-06
Time after variat. SCF: 11088.6
Time prior to 1st pass: 11088.7
Total DFT energy = -844.005624635273
One electron energy = -2220.172691038918
Coulomb energy = 928.062909310192
Exchange-Corr. energy = -82.674424120019
Nuclear repulsion energy = 530.778581213472
Numeric. integr. density = 79.999962568522
Total iterative time = 131.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000024 -0.000036 -0.000028
2 C -2.991093 -1.385118 2.025922 0.000069 0.000065 -0.000015
3 C -1.874005 1.016921 0.829126 0.000343 0.000150 -0.000103
4 O -3.278152 2.857284 0.713569 -0.000056 0.000108 -0.000017
5 C 0.790193 1.016002 0.086626 0.001322 0.000354 -0.000038
6 C 2.089455 3.339983 -0.151167 -0.005675 0.000534 0.001240
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 11304.8 date: Sat Oct 10 13:05:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13630E-06
Largest S eigenvalue : 4.77710E-06
Time after variat. SCF: 11308.6
Time prior to 1st pass: 11308.7
Total DFT energy = -844.005623081272
One electron energy = -2219.990448885560
Coulomb energy = 927.973791644583
Exchange-Corr. energy = -82.673840011184
Nuclear repulsion energy = 530.684874170889
Numeric. integr. density = 79.999963390417
Total iterative time = 130.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000001 -0.000009 -0.000007
2 C -2.991093 -1.385118 2.025922 -0.000005 0.000026 -0.000047
3 C -1.874005 1.016921 0.829126 -0.000275 0.000155 0.000048
4 O -3.278152 2.857284 0.713569 0.000107 -0.000165 0.000010
5 C 0.790193 1.016002 0.086626 -0.000616 -0.002212 0.000220
6 C 2.099455 3.349983 -0.151167 -0.000614 0.006055 0.000575
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 11528.0 date: Sat Oct 10 13:09:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12224E-06
Largest S eigenvalue : 4.67484E-06
Time after variat. SCF: 11531.7
Time prior to 1st pass: 11531.8
Total DFT energy = -844.005622211011
One electron energy = -2220.348079278725
Coulomb energy = 928.151839402006
Exchange-Corr. energy = -82.675689224171
Nuclear repulsion energy = 530.866306889879
Numeric. integr. density = 79.999962104410
Total iterative time = 130.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000020 -0.000033 -0.000034
2 C -2.991093 -1.385118 2.025922 0.000009 0.000085 0.000048
3 C -1.874005 1.016921 0.829126 0.000268 -0.000247 -0.000118
4 O -3.278152 2.857284 0.713569 -0.000118 0.000179 -0.000001
5 C 0.790193 1.016002 0.086626 0.000719 0.002359 -0.000062
6 C 2.099455 3.329983 -0.151167 0.000484 -0.006116 -0.000592
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 11748.8 date: Sat Oct 10 13:12:53 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13253E-06
Largest S eigenvalue : 4.77040E-06
Time after variat. SCF: 11752.5
Time prior to 1st pass: 11752.6
Total DFT energy = -844.005644352230
One electron energy = -2220.157069845475
Coulomb energy = 928.056602203705
Exchange-Corr. energy = -82.674628549753
Nuclear repulsion energy = 530.769451839292
Numeric. integr. density = 79.999964097883
Total iterative time = 104.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000009 -0.000021 -0.000024
2 C -2.991093 -1.385118 2.025922 0.000031 0.000067 0.000017
3 C -1.874005 1.016921 0.829126 0.000109 -0.000015 -0.000036
4 O -3.278152 2.857284 0.713569 -0.000044 0.000045 -0.000004
5 C 0.790193 1.016002 0.086626 0.000130 -0.000033 -0.000601
6 C 2.099455 3.339983 -0.141167 -0.001279 0.000567 0.001789
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 11934.5 date: Sat Oct 10 13:15:59 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12816E-06
Largest S eigenvalue : 4.68438E-06
Time after variat. SCF: 11938.3
Time prior to 1st pass: 11938.3
Total DFT energy = -844.005643540462
One electron energy = -2220.180111894486
Coulomb energy = 928.068347310684
Exchange-Corr. energy = -82.674862549919
Nuclear repulsion energy = 530.780983593260
Numeric. integr. density = 79.999961362390
Total iterative time = 104.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000012 -0.000020 -0.000016
2 C -2.991093 -1.385118 2.025922 -0.000027 0.000045 -0.000015
3 C -1.874005 1.016921 0.829126 -0.000117 -0.000076 -0.000033
4 O -3.278152 2.857284 0.713569 0.000033 -0.000031 0.000013
5 C 0.790193 1.016002 0.086626 -0.000073 0.000111 0.000768
6 C 2.099455 3.339983 -0.161167 0.001254 -0.000602 -0.001844
7 C 4.633572 3.573267 -0.908399 0.000000 0.000000 0.000000
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 12128.0 date: Sat Oct 10 13:19:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13238E-06
Largest S eigenvalue : 4.72693E-06
Time after variat. SCF: 12131.7
Time prior to 1st pass: 12131.8
Total DFT energy = -844.005631690944
One electron energy = -2220.029437325432
Coulomb energy = 927.990239236393
Exchange-Corr. energy = -82.673494687382
Nuclear repulsion energy = 530.707061085477
Numeric. integr. density = 79.999965216168
Total iterative time = 129.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000026 -0.000038 -0.000036
2 C -2.991093 -1.385118 2.025922 0.000031 0.000094 0.000029
3 C -1.874005 1.016921 0.829126 0.000084 -0.000195 -0.000048
4 O -3.278152 2.857284 0.713569 -0.000038 0.000093 -0.000011
5 C 0.790193 1.016002 0.086626 -0.000272 -0.000534 0.000186
6 C 2.099455 3.339983 -0.151167 -0.002645 -0.000033 0.000562
7 C 4.643572 3.573267 -0.908399 0.004289 -0.000819 -0.001138
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 12357.7 date: Sat Oct 10 13:23:02 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12631E-06
Largest S eigenvalue : 4.72580E-06
Time after variat. SCF: 12361.4
Time prior to 1st pass: 12361.5
Total DFT energy = -844.005631117258
One electron energy = -2220.309397505267
Coulomb energy = 928.135572909031
Exchange-Corr. energy = -82.676046895316
Nuclear repulsion energy = 530.844240374294
Numeric. integr. density = 79.999960430451
Total iterative time = 130.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000004 -0.000003 -0.000004
2 C -2.991093 -1.385118 2.025922 -0.000028 0.000017 -0.000028
3 C -1.874005 1.016921 0.829126 -0.000095 0.000103 -0.000021
4 O -3.278152 2.857284 0.713569 0.000030 -0.000081 0.000020
5 C 0.790193 1.016002 0.086626 0.000336 0.000621 -0.000022
6 C 2.099455 3.339983 -0.151167 0.002709 0.000003 -0.000646
7 C 4.623572 3.573267 -0.908399 -0.004385 0.000827 0.001148
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 12592.1 date: Sat Oct 10 13:26:56 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13337E-06
Largest S eigenvalue : 4.72364E-06
Time after variat. SCF: 12595.9
Time prior to 1st pass: 12595.9
Total DFT energy = -844.005635618195
One electron energy = -2219.969650911322
Coulomb energy = 927.959203675246
Exchange-Corr. energy = -82.672271474505
Nuclear repulsion energy = 530.677083092385
Numeric. integr. density = 79.999961182353
Total iterative time = 130.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000014 -0.000028 -0.000037
2 C -2.991093 -1.385118 2.025922 0.000030 0.000109 0.000055
3 C -1.874005 1.016921 0.829126 0.000033 -0.000199 -0.000067
4 O -3.278152 2.857284 0.713569 -0.000063 0.000128 -0.000007
5 C 0.790193 1.016002 0.086626 -0.000336 0.000201 0.000035
6 C 2.099455 3.339983 -0.151167 -0.000069 -0.000862 -0.000028
7 C 4.633572 3.583267 -0.908399 -0.000790 0.003490 0.000284
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 12818.7 date: Sat Oct 10 13:30:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12521E-06
Largest S eigenvalue : 4.72877E-06
Time after variat. SCF: 12822.5
Time prior to 1st pass: 12822.6
Total DFT energy = -844.005635478592
One electron energy = -2220.368884434707
Coulomb energy = 928.166441440393
Exchange-Corr. energy = -82.677251720811
Nuclear repulsion energy = 530.874059236532
Numeric. integr. density = 79.999964333509
Total iterative time = 130.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000007 -0.000013 -0.000002
2 C -2.991093 -1.385118 2.025922 -0.000028 0.000002 -0.000055
3 C -1.874005 1.016921 0.829126 -0.000045 0.000110 -0.000002
4 O -3.278152 2.857284 0.713569 0.000057 -0.000118 0.000016
5 C 0.790193 1.016002 0.086626 0.000398 -0.000119 0.000133
6 C 2.099455 3.339983 -0.151167 0.000028 0.000820 -0.000019
7 C 4.633572 3.563267 -0.908399 0.000847 -0.003522 -0.000325
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 13045.9 date: Sat Oct 10 13:34:30 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13166E-06
Largest S eigenvalue : 4.70359E-06
Time after variat. SCF: 13049.6
Time prior to 1st pass: 13049.7
Total DFT energy = -844.005648068059
One electron energy = -2220.203131826698
Coulomb energy = 928.080334104515
Exchange-Corr. energy = -82.675076381630
Nuclear repulsion energy = 530.792226035755
Numeric. integr. density = 79.999962058563
Total iterative time = 130.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000006 -0.000016 -0.000013
2 C -2.991093 -1.385118 2.025922 -0.000016 0.000041 -0.000019
3 C -1.874005 1.016921 0.829126 -0.000004 0.000002 0.000033
4 O -3.278152 2.857284 0.713569 0.000005 -0.000016 0.000003
5 C 0.790193 1.016002 0.086626 0.000124 0.000246 0.000257
6 C 2.099455 3.339983 -0.151167 0.000629 -0.000072 -0.000720
7 C 4.633572 3.573267 -0.898399 -0.001146 0.000325 0.000986
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 13274.3 date: Sat Oct 10 13:38:18 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12851E-06
Largest S eigenvalue : 4.75076E-06
Time after variat. SCF: 13278.1
Time prior to 1st pass: 13278.2
Total DFT energy = -844.005648084265
One electron energy = -2220.134150921694
Coulomb energy = 928.044607063836
Exchange-Corr. energy = -82.674424044889
Nuclear repulsion energy = 530.758319818481
Numeric. integr. density = 79.999963375172
Total iterative time = 130.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000014 -0.000025 -0.000028
2 C -2.991093 -1.385118 2.025922 0.000019 0.000071 0.000020
3 C -1.874005 1.016921 0.829126 -0.000006 -0.000095 -0.000103
4 O -3.278152 2.857284 0.713569 -0.000013 0.000028 0.000005
5 C 0.790193 1.016002 0.086626 -0.000065 -0.000164 -0.000092
6 C 2.099455 3.339983 -0.151167 -0.000658 0.000034 0.000675
7 C 4.633572 3.573267 -0.918399 0.001142 -0.000285 -0.001010
8 C 5.825920 1.229397 -1.318140 0.000000 0.000000 0.000000
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 13499.0 date: Sat Oct 10 13:42:03 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13153E-06
Largest S eigenvalue : 4.74373E-06
Time after variat. SCF: 13502.7
Time prior to 1st pass: 13502.8
Total DFT energy = -844.005622897562
One electron energy = -2219.973341681500
Coulomb energy = 927.963803949731
Exchange-Corr. energy = -82.673680823165
Nuclear repulsion energy = 530.677595657371
Numeric. integr. density = 79.999960979512
Total iterative time = 130.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000006 -0.000014 -0.000011
2 C -2.991093 -1.385118 2.025922 -0.000022 0.000027 -0.000017
3 C -1.874005 1.016921 0.829126 -0.000029 0.000008 -0.000030
4 O -3.278152 2.857284 0.713569 0.000023 -0.000046 0.000015
5 C 0.790193 1.016002 0.086626 0.000053 0.000012 0.000105
6 C 2.099455 3.339983 -0.151167 -0.000334 0.000298 0.000045
7 C 4.633572 3.573267 -0.908399 -0.001287 0.000870 0.000287
8 C 5.835920 1.229397 -1.318140 0.006055 -0.000082 -0.001652
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 13727.9 date: Sat Oct 10 13:45:52 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12734E-06
Largest S eigenvalue : 4.70854E-06
Time after variat. SCF: 13731.7
Time prior to 1st pass: 13731.8
Total DFT energy = -844.005623166314
One electron energy = -2220.364852130559
Coulomb energy = 928.161552630738
Exchange-Corr. energy = -82.675836247718
Nuclear repulsion energy = 530.873512581224
Numeric. integr. density = 79.999964604952
Total iterative time = 128.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000014 -0.000028 -0.000030
2 C -2.991093 -1.385118 2.025922 0.000026 0.000085 0.000018
3 C -1.874005 1.016921 0.829126 0.000019 -0.000099 -0.000040
4 O -3.278152 2.857284 0.713569 -0.000030 0.000058 -0.000007
5 C 0.790193 1.016002 0.086626 0.000003 0.000072 0.000062
6 C 2.099455 3.339983 -0.151167 0.000305 -0.000337 -0.000097
7 C 4.633572 3.573267 -0.908399 0.001288 -0.000847 -0.000311
8 C 5.815920 1.229397 -1.318140 -0.005976 0.000008 0.001648
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 13955.7 date: Sat Oct 10 13:49:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13074E-06
Largest S eigenvalue : 4.73006E-06
Time after variat. SCF: 13959.5
Time prior to 1st pass: 13959.5
Total DFT energy = -844.005625364979
One electron energy = -2220.152107898908
Coulomb energy = 928.054901729355
Exchange-Corr. energy = -82.674550460219
Nuclear repulsion energy = 530.766131264792
Numeric. integr. density = 79.999963588447
Total iterative time = 127.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000011 -0.000015 -0.000013
2 C -2.991093 -1.385118 2.025922 -0.000022 0.000031 -0.000009
3 C -1.874005 1.016921 0.829126 -0.000095 -0.000046 -0.000025
4 O -3.278152 2.857284 0.713569 0.000054 -0.000052 0.000008
5 C 0.790193 1.016002 0.086626 0.000201 -0.000369 0.000122
6 C 2.099455 3.339983 -0.151167 0.000341 0.000114 -0.000129
7 C 4.633572 3.573267 -0.908399 0.000822 -0.002295 -0.000255
8 C 5.825920 1.239397 -1.318140 -0.000094 0.005559 -0.000081
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 14185.6 date: Sat Oct 10 13:53:30 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12770E-06
Largest S eigenvalue : 4.72283E-06
Time after variat. SCF: 14189.3
Time prior to 1st pass: 14189.4
Total DFT energy = -844.005624683592
One electron energy = -2220.186882034764
Coulomb energy = 928.070991340607
Exchange-Corr. energy = -82.675003438298
Nuclear repulsion energy = 530.785269448862
Numeric. integr. density = 79.999961792758
Total iterative time = 127.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000010 -0.000027 -0.000027
2 C -2.991093 -1.385118 2.025922 0.000026 0.000080 0.000010
3 C -1.874005 1.016921 0.829126 0.000086 -0.000045 -0.000046
4 O -3.278152 2.857284 0.713569 -0.000061 0.000064 0.000001
5 C 0.790193 1.016002 0.086626 -0.000144 0.000451 0.000045
6 C 2.099455 3.339983 -0.151167 -0.000371 -0.000154 0.000078
7 C 4.633572 3.573267 -0.908399 -0.000780 0.002266 0.000220
8 C 5.825920 1.219397 -1.318140 -0.000014 -0.005646 0.000148
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 14410.7 date: Sat Oct 10 13:57:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12139E-06
Largest S eigenvalue : 4.73148E-06
Time after variat. SCF: 14414.5
Time prior to 1st pass: 14414.5
Total DFT energy = -844.005643264387
One electron energy = -2220.225809598312
Coulomb energy = 928.090896943590
Exchange-Corr. energy = -82.675059200417
Nuclear repulsion energy = 530.804328590752
Numeric. integr. density = 79.999961778890
Total iterative time = 104.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000011 -0.000022 -0.000021
2 C -2.991093 -1.385118 2.025922 0.000005 0.000061 0.000005
3 C -1.874005 1.016921 0.829126 -0.000016 -0.000054 -0.000042
4 O -3.278152 2.857284 0.713569 0.000015 -0.000007 0.000004
5 C 0.790193 1.016002 0.086626 0.000012 0.000043 -0.000004
6 C 2.099455 3.339983 -0.151167 0.000054 -0.000126 -0.000076
7 C 4.633572 3.573267 -0.908399 0.000260 -0.000171 -0.000612
8 C 5.825920 1.229397 -1.308140 -0.001650 -0.000161 0.001975
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 14616.1 date: Sat Oct 10 14:00:40 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.14067E-06
Largest S eigenvalue : 4.72205E-06
Time after variat. SCF: 14619.9
Time prior to 1st pass: 14620.0
Total DFT energy = -844.005643272952
One electron energy = -2220.111374175759
Coulomb energy = 928.034002042624
Exchange-Corr. energy = -82.674423237752
Nuclear repulsion energy = 530.746152097936
Numeric. integr. density = 79.999963680947
Total iterative time = 105.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000010 -0.000020 -0.000020
2 C -2.991093 -1.385118 2.025922 -0.000002 0.000051 -0.000003
3 C -1.874005 1.016921 0.829126 0.000007 -0.000036 -0.000029
4 O -3.278152 2.857284 0.713569 -0.000022 0.000018 0.000004
5 C 0.790193 1.016002 0.086626 0.000047 0.000039 0.000170
6 C 2.099455 3.339983 -0.151167 -0.000083 0.000089 0.000026
7 C 4.633572 3.573267 -0.908399 -0.000265 0.000212 0.000594
8 C 5.825920 1.229397 -1.328140 0.001649 0.000091 -0.001940
9 C 4.675848 -1.126917 -0.906852 0.000000 0.000000 0.000000
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 14810.2 date: Sat Oct 10 14:03:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.14220E-06
Largest S eigenvalue : 4.73627E-06
Time after variat. SCF: 14814.1
Time prior to 1st pass: 14814.2
Total DFT energy = -844.005621435120
One electron energy = -2220.023784691597
Coulomb energy = 927.989447586943
Exchange-Corr. energy = -82.674008764339
Nuclear repulsion energy = 530.702724433873
Numeric. integr. density = 79.999962939093
Total iterative time = 131.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000012 -0.000027 -0.000024
2 C -2.991093 -1.385118 2.025922 0.000012 0.000059 -0.000007
3 C -1.874005 1.016921 0.829126 0.000131 -0.000034 -0.000025
4 O -3.278152 2.857284 0.713569 -0.000076 0.000060 0.000000
5 C 0.790193 1.016002 0.086626 -0.000390 0.000592 0.000194
6 C 2.099455 3.339983 -0.151167 -0.000329 -0.000264 0.000041
7 C 4.633572 3.573267 -0.908399 0.000510 -0.000134 -0.000153
8 C 5.825920 1.229397 -1.318140 -0.001508 -0.000350 0.000371
9 C 4.685848 -1.126917 -0.906852 0.006318 -0.000339 -0.001483
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 15042.5 date: Sat Oct 10 14:07:47 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11645E-06
Largest S eigenvalue : 4.71588E-06
Time after variat. SCF: 15046.3
Time prior to 1st pass: 15046.4
Total DFT energy = -844.005620873638
One electron energy = -2220.314983248442
Coulomb energy = 928.136276023057
Exchange-Corr. energy = -82.675529514061
Nuclear repulsion energy = 530.848615865807
Numeric. integr. density = 79.999962484354
Total iterative time = 132.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000009 -0.000015 -0.000017
2 C -2.991093 -1.385118 2.025922 -0.000009 0.000053 0.000009
3 C -1.874005 1.016921 0.829126 -0.000140 -0.000058 -0.000045
4 O -3.278152 2.857284 0.713569 0.000067 -0.000047 0.000008
5 C 0.790193 1.016002 0.086626 0.000454 -0.000511 -0.000030
6 C 2.099455 3.339983 -0.151167 0.000298 0.000228 -0.000091
7 C 4.633572 3.573267 -0.908399 -0.000512 0.000168 0.000131
8 C 5.825920 1.229397 -1.318140 0.001497 0.000265 -0.000334
9 C 4.665848 -1.126917 -0.906852 -0.006444 0.000431 0.001375
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 15271.3 date: Sat Oct 10 14:11:35 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12734E-06
Largest S eigenvalue : 4.73015E-06
Time after variat. SCF: 15275.0
Time prior to 1st pass: 15275.1
Total DFT energy = -844.005619709120
One electron energy = -2220.307852361736
Coulomb energy = 928.132518662769
Exchange-Corr. energy = -82.675594192207
Nuclear repulsion energy = 530.845308182052
Numeric. integr. density = 79.999962781756
Total iterative time = 132.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000015 -0.000023 -0.000020
2 C -2.991093 -1.385118 2.025922 0.000008 0.000055 -0.000004
3 C -1.874005 1.016921 0.829126 0.000085 -0.000118 -0.000050
4 O -3.278152 2.857284 0.713569 -0.000012 0.000044 0.000006
5 C 0.790193 1.016002 0.086626 0.000205 0.000254 0.000010
6 C 2.099455 3.339983 -0.151167 -0.000133 -0.000155 0.000008
7 C 4.633572 3.573267 -0.908399 0.000208 -0.000476 -0.000071
8 C 5.825920 1.229397 -1.318140 -0.001005 -0.002572 0.000403
9 C 4.675848 -1.116917 -0.906852 -0.000343 0.006610 -0.000044
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 15506.5 date: Sat Oct 10 14:15:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13130E-06
Largest S eigenvalue : 4.72269E-06
Time after variat. SCF: 15510.4
Time prior to 1st pass: 15510.4
Total DFT energy = -844.005620952387
One electron energy = -2220.030535215351
Coulomb energy = 927.992960971872
Exchange-Corr. energy = -82.673935697810
Nuclear repulsion energy = 530.705888988902
Numeric. integr. density = 79.999962678776
Total iterative time = 131.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000006 -0.000019 -0.000021
2 C -2.991093 -1.385118 2.025922 -0.000004 0.000058 0.000005
3 C -1.874005 1.016921 0.829126 -0.000093 0.000027 -0.000021
4 O -3.278152 2.857284 0.713569 0.000003 -0.000031 0.000003
5 C 0.790193 1.016002 0.086626 -0.000146 -0.000168 0.000155
6 C 2.099455 3.339983 -0.151167 0.000102 0.000114 -0.000058
7 C 4.633572 3.573267 -0.908399 -0.000207 0.000504 0.000048
8 C 5.825920 1.229397 -1.318140 0.000949 0.002431 -0.000353
9 C 4.675848 -1.136917 -0.906852 0.000431 -0.006487 -0.000122
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 15738.7 date: Sat Oct 10 14:19:23 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.14164E-06
Largest S eigenvalue : 4.72913E-06
Time after variat. SCF: 15742.5
Time prior to 1st pass: 15742.5
Total DFT energy = -844.005645508754
One electron energy = -2220.201916801582
Coulomb energy = 928.080698630855
Exchange-Corr. energy = -82.674818260422
Nuclear repulsion energy = 530.790390922395
Numeric. integr. density = 79.999962621603
Total iterative time = 105.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000007 -0.000011 -0.000008
2 C -2.991093 -1.385118 2.025922 -0.000025 0.000028 -0.000022
3 C -1.874005 1.016921 0.829126 -0.000080 -0.000008 0.000062
4 O -3.278152 2.857284 0.713569 0.000052 -0.000065 -0.000013
5 C 0.790193 1.016002 0.086626 0.000233 -0.000048 0.000155
6 C 2.099455 3.339983 -0.151167 -0.000004 -0.000025 -0.000108
7 C 4.633572 3.573267 -0.908399 -0.000000 0.000151 0.000204
8 C 5.825920 1.229397 -1.318140 0.000256 0.000090 -0.000744
9 C 4.675848 -1.126917 -0.896852 -0.001437 0.000092 0.001557
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 15951.4 date: Sat Oct 10 14:22:56 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12240E-06
Largest S eigenvalue : 4.72403E-06
Time after variat. SCF: 15955.3
Time prior to 1st pass: 15955.3
Total DFT energy = -844.005644395429
One electron energy = -2220.135274349535
Coulomb energy = 928.044230513169
Exchange-Corr. energy = -82.674661810566
Nuclear repulsion energy = 530.760061251503
Numeric. integr. density = 79.999962835051
Total iterative time = 105.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000013 -0.000031 -0.000032
2 C -2.991093 -1.385118 2.025922 0.000029 0.000085 0.000024
3 C -1.874005 1.016921 0.829126 0.000073 -0.000084 -0.000133
4 O -3.278152 2.857284 0.713569 -0.000059 0.000077 0.000021
5 C 0.790193 1.016002 0.086626 -0.000172 0.000131 0.000011
6 C 2.099455 3.339983 -0.151167 -0.000029 -0.000014 0.000059
7 C 4.633572 3.573267 -0.908399 -0.000001 -0.000118 -0.000226
8 C 5.825920 1.229397 -1.318140 -0.000265 -0.000158 0.000774
9 C 4.675848 -1.126917 -0.916852 0.001416 0.000017 -0.001687
10 C 2.147766 -1.251044 -0.244972 0.000000 0.000000 0.000000
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 16165.3 date: Sat Oct 10 14:26:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11700E-06
Largest S eigenvalue : 4.71312E-06
Time after variat. SCF: 16169.2
Time prior to 1st pass: 16169.3
Total DFT energy = -844.005621071969
One electron energy = -2220.145674634913
Coulomb energy = 928.052148387767
Exchange-Corr. energy = -82.675349970775
Nuclear repulsion energy = 530.763255145953
Numeric. integr. density = 79.999961637043
Total iterative time = 132.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000011 -0.000014 -0.000008
2 C -2.991093 -1.385118 2.025922 -0.000032 0.000035 0.000004
3 C -1.874005 1.016921 0.829126 -0.000330 0.000306 0.000004
4 O -3.278152 2.857284 0.713569 0.000022 -0.000090 0.000034
5 C 0.790193 1.016002 0.086626 -0.001362 0.000606 0.000348
6 C 2.099455 3.339983 -0.151167 0.000387 0.000117 -0.000131
7 C 4.633572 3.573267 -0.908399 -0.000350 0.000292 0.000123
8 C 5.825920 1.229397 -1.318140 -0.000274 -0.000799 0.000078
9 C 4.675848 -1.126917 -0.906852 -0.003307 0.000264 0.000611
10 C 2.157766 -1.251044 -0.244972 0.006461 0.000438 -0.001287
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 16395.2 date: Sat Oct 10 14:30:19 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.14170E-06
Largest S eigenvalue : 4.74006E-06
Time after variat. SCF: 16399.1
Time prior to 1st pass: 16399.2
Total DFT energy = -844.005620777298
One electron energy = -2220.193270202579
Coulomb energy = 928.073667987821
Exchange-Corr. energy = -82.674194648709
Nuclear repulsion energy = 530.788176086169
Numeric. integr. density = 79.999964328966
Total iterative time = 133.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000010 -0.000028 -0.000032
2 C -2.991093 -1.385118 2.025922 0.000037 0.000078 -0.000003
3 C -1.874005 1.016921 0.829126 0.000324 -0.000402 -0.000076
4 O -3.278152 2.857284 0.713569 -0.000030 0.000102 -0.000025
5 C 0.790193 1.016002 0.086626 0.001430 -0.000544 -0.000186
6 C 2.099455 3.339983 -0.151167 -0.000420 -0.000157 0.000081
7 C 4.633572 3.573267 -0.908399 0.000349 -0.000258 -0.000145
8 C 5.825920 1.229397 -1.318140 0.000261 0.000726 -0.000042
9 C 4.675848 -1.126917 -0.906852 0.003180 -0.000163 -0.000711
10 C 2.137766 -1.251044 -0.244972 -0.006384 -0.000495 0.001295
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 16627.7 date: Sat Oct 10 14:34:12 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.11500E-06
Largest S eigenvalue : 4.71944E-06
Time after variat. SCF: 16631.5
Time prior to 1st pass: 16631.6
Total DFT energy = -844.005619200321
One electron energy = -2220.322220044656
Coulomb energy = 928.139546455340
Exchange-Corr. energy = -82.675623521163
Nuclear repulsion energy = 530.852677910159
Numeric. integr. density = 79.999963590039
Total iterative time = 134.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000019 -0.000036 -0.000028
2 C -2.991093 -1.385118 2.025922 0.000002 0.000064 -0.000010
3 C -1.874005 1.016921 0.829126 0.000166 -0.000008 -0.000058
4 O -3.278152 2.857284 0.713569 -0.000108 0.000067 0.000012
5 C 0.790193 1.016002 0.086626 0.000972 -0.002482 -0.000128
6 C 2.099455 3.339983 -0.151167 -0.000178 -0.000613 0.000030
7 C 4.633572 3.573267 -0.908399 0.000231 -0.000049 -0.000127
8 C 5.825920 1.229397 -1.318140 -0.000283 0.000161 0.000129
9 C 4.675848 -1.126917 -0.906852 -0.000370 -0.001157 0.000000
10 C 2.147766 -1.241044 -0.244972 0.000393 0.006816 0.000019
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 16865.7 date: Sat Oct 10 14:38:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.14366E-06
Largest S eigenvalue : 4.73354E-06
Time after variat. SCF: 16869.6
Time prior to 1st pass: 16869.7
Total DFT energy = -844.005618366531
One electron energy = -2220.016198334478
Coulomb energy = 927.986006082117
Exchange-Corr. energy = -82.673906677334
Nuclear repulsion energy = 530.698480563163
Numeric. integr. density = 79.999962016497
Total iterative time = 131.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000002 -0.000006 -0.000013
2 C -2.991093 -1.385118 2.025922 0.000002 0.000048 0.000011
3 C -1.874005 1.016921 0.829126 -0.000173 -0.000085 -0.000012
4 O -3.278152 2.857284 0.713569 0.000100 -0.000054 -0.000003
5 C 0.790193 1.016002 0.086626 -0.000868 0.002505 0.000282
6 C 2.099455 3.339983 -0.151167 0.000145 0.000570 -0.000080
7 C 4.633572 3.573267 -0.908399 -0.000231 0.000082 0.000104
8 C 5.825920 1.229397 -1.318140 0.000273 -0.000230 -0.000095
9 C 4.675848 -1.126917 -0.906852 0.000371 0.001264 -0.000139
10 C 2.147766 -1.261044 -0.244972 -0.000530 -0.006896 0.000039
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 17084.9 date: Sat Oct 10 14:41:49 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12664E-06
Largest S eigenvalue : 4.72771E-06
Time after variat. SCF: 17088.7
Time prior to 1st pass: 17088.8
Total DFT energy = -844.005644782593
One electron energy = -2220.163444372759
Coulomb energy = 928.057934904333
Exchange-Corr. energy = -82.674440780445
Nuclear repulsion energy = 530.774305466278
Numeric. integr. density = 79.999963955004
Total iterative time = 79.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000015 -0.000022 -0.000016
2 C -2.991093 -1.385118 2.025922 0.000013 0.000068 -0.000013
3 C -1.874005 1.016921 0.829126 0.000047 -0.000125 -0.000097
4 O -3.278152 2.857284 0.713569 0.000022 0.000007 0.000050
5 C 0.790193 1.016002 0.086626 0.000262 -0.000094 -0.000595
6 C 2.099455 3.339983 -0.151167 -0.000112 -0.000078 0.000100
7 C 4.633572 3.573267 -0.908399 0.000038 -0.000038 -0.000109
8 C 5.825920 1.229397 -1.318140 0.000115 0.000190 0.000083
9 C 4.675848 -1.126917 -0.906852 0.000649 -0.000035 -0.000843
10 C 2.147766 -1.251044 -0.234972 -0.001330 -0.000029 0.001623
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 17268.3 date: Sat Oct 10 14:44:52 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13635E-06
Largest S eigenvalue : 4.72622E-06
Time after variat. SCF: 17272.2
Time prior to 1st pass: 17272.2
Total DFT energy = -844.005644831543
One electron energy = -2220.173514817289
Coulomb energy = 928.066858102478
Exchange-Corr. energy = -82.675082589348
Nuclear repulsion energy = 530.776094472615
Numeric. integr. density = 79.999961517205
Total iterative time = 79.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000006 -0.000019 -0.000023
2 C -2.991093 -1.385118 2.025922 -0.000008 0.000045 0.000015
3 C -1.874005 1.016921 0.829126 -0.000049 0.000029 0.000027
4 O -3.278152 2.857284 0.713569 -0.000030 0.000006 -0.000041
5 C 0.790193 1.016002 0.086626 -0.000207 0.000179 0.000765
6 C 2.099455 3.339983 -0.151167 0.000079 0.000038 -0.000150
7 C 4.633572 3.573267 -0.908399 -0.000039 0.000074 0.000088
8 C 5.825920 1.229397 -1.318140 -0.000127 -0.000261 -0.000049
9 C 4.675848 -1.126917 -0.906852 -0.000666 0.000138 0.000703
10 C 2.147766 -1.251044 -0.254972 0.001308 -0.000034 -0.001589
11 H -1.605711 -2.571305 2.954682 0.000000 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 17456.3 date: Sat Oct 10 14:48:00 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12902E-06
Largest S eigenvalue : 4.72520E-06
Time after variat. SCF: 17460.1
Time prior to 1st pass: 17460.2
Total DFT energy = -844.005643272958
One electron energy = -2220.149946270549
Coulomb energy = 928.053340544448
Exchange-Corr. energy = -82.673495617544
Nuclear repulsion energy = 530.764458070688
Numeric. integr. density = 79.999962344955
Total iterative time = 80.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000079 -0.000031 -0.000103
2 C -2.991093 -1.385118 2.025922 -0.001775 0.001187 -0.000779
3 C -1.874005 1.016921 0.829126 0.000117 -0.000089 0.000024
4 O -3.278152 2.857284 0.713569 -0.000023 -0.000004 0.000001
5 C 0.790193 1.016002 0.086626 0.000028 0.000042 0.000075
6 C 2.099455 3.339983 -0.151167 0.000011 -0.000002 -0.000034
7 C 4.633572 3.573267 -0.908399 -0.000009 -0.000004 -0.000006
8 C 5.825920 1.229397 -1.318140 -0.000009 -0.000030 0.000017
9 C 4.675848 -1.126917 -0.906852 -0.000003 0.000064 -0.000061
10 C 2.147766 -1.251044 -0.244972 -0.000012 -0.000045 0.000024
11 H -1.595711 -2.571305 2.954682 0.001882 -0.001198 0.000879
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 17636.6 date: Sat Oct 10 14:51:01 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12952E-06
Largest S eigenvalue : 4.72773E-06
Time after variat. SCF: 17640.5
Time prior to 1st pass: 17640.6
Total DFT energy = -844.005643492939
One electron energy = -2220.190199846149
Coulomb energy = 928.073982060460
Exchange-Corr. energy = -82.675991548341
Nuclear repulsion energy = 530.786565841091
Numeric. integr. density = 79.999962980940
Total iterative time = 106.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000055 -0.000014 0.000057
2 C -2.991093 -1.385118 2.025922 0.001795 -0.001125 0.000807
3 C -1.874005 1.016921 0.829126 -0.000127 -0.000019 -0.000091
4 O -3.278152 2.857284 0.713569 -0.000012 0.000054 0.000006
5 C 0.790193 1.016002 0.086626 0.000044 0.000047 0.000081
6 C 2.099455 3.339983 -0.151167 -0.000008 -0.000014 -0.000025
7 C 4.633572 3.573267 -0.908399 0.000003 0.000004 -0.000015
8 C 5.825920 1.229397 -1.318140 -0.000010 -0.000030 0.000018
9 C 4.675848 -1.126917 -0.906852 0.000003 0.000064 -0.000073
10 C 2.147766 -1.251044 -0.244972 0.000002 -0.000043 0.000007
11 H -1.615711 -2.571305 2.954682 -0.001895 0.001217 -0.000913
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 17842.6 date: Sat Oct 10 14:54:27 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12916E-06
Largest S eigenvalue : 4.72582E-06
Time after variat. SCF: 17846.4
Time prior to 1st pass: 17846.5
Total DFT energy = -844.005644950247
One electron energy = -2220.196958171004
Coulomb energy = 928.075744490377
Exchange-Corr. energy = -82.675875764268
Nuclear repulsion energy = 530.791444494647
Numeric. integr. density = 79.999961939598
Total iterative time = 79.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000173 0.000016 -0.000176
2 C -2.991093 -1.385118 2.025922 0.001170 -0.001357 0.000810
3 C -1.874005 1.016921 0.829126 0.000236 -0.000123 0.000026
4 O -3.278152 2.857284 0.713569 -0.000031 -0.000084 0.000032
5 C 0.790193 1.016002 0.086626 0.000004 0.000030 0.000081
6 C 2.099455 3.339983 -0.151167 -0.000031 -0.000029 -0.000026
7 C 4.633572 3.573267 -0.908399 0.000000 0.000028 -0.000009
8 C 5.825920 1.229397 -1.318140 0.000001 -0.000034 0.000017
9 C 4.675848 -1.126917 -0.906852 -0.000024 0.000038 -0.000065
10 C 2.147766 -1.251044 -0.244972 -0.000017 -0.000029 0.000013
11 H -1.605711 -2.561305 2.954682 -0.001222 0.001559 -0.000781
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 18024.5 date: Sat Oct 10 14:57:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12938E-06
Largest S eigenvalue : 4.72711E-06
Time after variat. SCF: 18028.4
Time prior to 1st pass: 18028.4
Total DFT energy = -844.005644949539
One electron energy = -2220.141209128328
Coulomb energy = 928.049683747787
Exchange-Corr. energy = -82.673666045580
Nuclear repulsion energy = 530.759546476582
Numeric. integr. density = 79.999963462495
Total iterative time = 79.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000152 -0.000058 0.000135
2 C -2.991093 -1.385118 2.025922 -0.001143 0.001462 -0.000795
3 C -1.874005 1.016921 0.829126 -0.000239 0.000029 -0.000094
4 O -3.278152 2.857284 0.713569 0.000022 0.000097 -0.000023
5 C 0.790193 1.016002 0.086626 0.000056 0.000052 0.000085
6 C 2.099455 3.339983 -0.151167 -0.000002 -0.000010 -0.000024
7 C 4.633572 3.573267 -0.908399 -0.000000 0.000007 -0.000013
8 C 5.825920 1.229397 -1.318140 -0.000012 -0.000036 0.000018
9 C 4.675848 -1.126917 -0.906852 0.000011 0.000065 -0.000071
10 C 2.147766 -1.251044 -0.244972 -0.000015 -0.000043 0.000023
11 H -1.605711 -2.581305 2.954682 0.001198 -0.001562 0.000750
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 18211.3 date: Sat Oct 10 15:00:35 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12931E-06
Largest S eigenvalue : 4.72715E-06
Time after variat. SCF: 18215.0
Time prior to 1st pass: 18215.1
Total DFT energy = -844.005647782416
One electron energy = -2220.130085986168
Coulomb energy = 928.042761668889
Exchange-Corr. energy = -82.673838894740
Nuclear repulsion energy = 530.755515429602
Numeric. integr. density = 79.999963343461
Total iterative time = 104.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000170 -0.000015 -0.000166
2 C -2.991093 -1.385118 2.025922 -0.000759 0.000851 -0.001027
3 C -1.874005 1.016921 0.829126 -0.000124 -0.000010 -0.000052
4 O -3.278152 2.857284 0.713569 0.000008 0.000043 -0.000002
5 C 0.790193 1.016002 0.086626 0.000035 0.000039 0.000090
6 C 2.099455 3.339983 -0.151167 -0.000029 -0.000030 -0.000019
7 C 4.633572 3.573267 -0.908399 0.000004 0.000031 -0.000013
8 C 5.825920 1.229397 -1.318140 -0.000006 -0.000044 0.000017
9 C 4.675848 -1.126917 -0.906852 -0.000007 0.000041 -0.000069
10 C 2.147766 -1.251044 -0.244972 -0.000016 -0.000021 0.000022
11 H -1.605711 -2.571305 2.964682 0.000887 -0.000761 0.001060
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 18410.2 date: Sat Oct 10 15:03:54 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12923E-06
Largest S eigenvalue : 4.72577E-06
Time after variat. SCF: 18414.0
Time prior to 1st pass: 18414.1
Total DFT energy = -844.005647624726
One electron energy = -2220.208076733912
Coulomb energy = 928.082629982718
Exchange-Corr. energy = -82.675660193112
Nuclear repulsion energy = 530.795459319580
Numeric. integr. density = 79.999962079955
Total iterative time = 104.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000150 -0.000027 0.000127
2 C -2.991093 -1.385118 2.025922 0.000774 -0.000748 0.001026
3 C -1.874005 1.016921 0.829126 0.000113 -0.000081 -0.000018
4 O -3.278152 2.857284 0.713569 -0.000013 -0.000033 0.000011
5 C 0.790193 1.016002 0.086626 0.000025 0.000044 0.000075
6 C 2.099455 3.339983 -0.151167 -0.000003 -0.000007 -0.000031
7 C 4.633572 3.573267 -0.908399 -0.000004 0.000004 -0.000009
8 C 5.825920 1.229397 -1.318140 -0.000005 -0.000025 0.000018
9 C 4.675848 -1.126917 -0.906852 -0.000004 0.000062 -0.000066
10 C 2.147766 -1.251044 -0.244972 -0.000016 -0.000050 0.000014
11 H -1.605711 -2.571305 2.944682 -0.000899 0.000760 -0.001071
12 H -4.488908 -0.838049 3.311512 0.000000 0.000000 0.000000
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 18616.0 date: Sat Oct 10 15:07:20 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12890E-06
Largest S eigenvalue : 4.72432E-06
Time after variat. SCF: 18619.9
Time prior to 1st pass: 18619.9
Total DFT energy = -844.005642074551
One electron energy = -2220.205226300600
Coulomb energy = 928.081224398657
Exchange-Corr. energy = -82.676075802197
Nuclear repulsion energy = 530.794435629590
Numeric. integr. density = 79.999962875648
Total iterative time = 105.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000057 -0.000124 -0.000183
2 C -2.991093 -1.385118 2.025922 -0.002025 0.000677 0.001353
3 C -1.874005 1.016921 0.829126 -0.000126 -0.000012 0.000048
4 O -3.278152 2.857284 0.713569 0.000013 0.000027 -0.000019
5 C 0.790193 1.016002 0.086626 0.000035 0.000021 0.000083
6 C 2.099455 3.339983 -0.151167 -0.000003 0.000002 -0.000027
7 C 4.633572 3.573267 -0.908399 -0.000011 -0.000006 -0.000010
8 C 5.825920 1.229397 -1.318140 -0.000007 -0.000029 0.000017
9 C 4.675848 -1.126917 -0.906852 0.000007 0.000062 -0.000065
10 C 2.147766 -1.251044 -0.244972 -0.000012 -0.000043 0.000019
11 H -1.605711 -2.571305 2.954682 -0.000116 0.000028 0.000129
12 H -4.478908 -0.838049 3.311512 0.002182 -0.000587 -0.001376
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 18823.3 date: Sat Oct 10 15:10:47 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12964E-06
Largest S eigenvalue : 4.72861E-06
Time after variat. SCF: 18827.1
Time prior to 1st pass: 18827.2
Total DFT energy = -844.005642019516
One electron energy = -2220.135051874187
Coulomb energy = 928.046212313585
Exchange-Corr. energy = -82.673392781222
Nuclear repulsion energy = 530.756590322308
Numeric. integr. density = 79.999962547317
Total iterative time = 78.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000083 0.000074 0.000132
2 C -2.991093 -1.385118 2.025922 0.001984 -0.000551 -0.001304
3 C -1.874005 1.016921 0.829126 0.000104 -0.000085 -0.000113
4 O -3.278152 2.857284 0.713569 -0.000039 0.000011 0.000026
5 C 0.790193 1.016002 0.086626 0.000040 0.000073 0.000071
6 C 2.099455 3.339983 -0.151167 0.000007 -0.000016 -0.000031
7 C 4.633572 3.573267 -0.908399 -0.000001 0.000007 -0.000010
8 C 5.825920 1.229397 -1.318140 -0.000012 -0.000025 0.000018
9 C 4.675848 -1.126917 -0.906852 -0.000002 0.000064 -0.000069
10 C 2.147766 -1.251044 -0.244972 -0.000003 -0.000043 0.000014
11 H -1.605711 -2.571305 2.954682 0.000131 -0.000047 -0.000135
12 H -4.498908 -0.838049 3.311512 -0.002131 0.000552 0.001362
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 18998.7 date: Sat Oct 10 15:13:43 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12962E-06
Largest S eigenvalue : 4.72832E-06
Time after variat. SCF: 19002.4
Time prior to 1st pass: 19002.5
Total DFT energy = -844.005649456009
One electron energy = -2220.163232010305
Coulomb energy = 928.059858522056
Exchange-Corr. energy = -82.674195742840
Nuclear repulsion energy = 530.771919775080
Numeric. integr. density = 79.999962560329
Total iterative time = 77.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000026 -0.000107 -0.000170
2 C -2.991093 -1.385118 2.025922 0.000613 -0.000587 -0.000406
3 C -1.874005 1.016921 0.829126 -0.000219 0.000018 0.000152
4 O -3.278152 2.857284 0.713569 -0.000003 0.000026 -0.000016
5 C 0.790193 1.016002 0.086626 0.000033 0.000002 0.000084
6 C 2.099455 3.339983 -0.151167 -0.000017 -0.000001 -0.000028
7 C 4.633572 3.573267 -0.908399 -0.000009 0.000003 -0.000008
8 C 5.825920 1.229397 -1.318140 -0.000004 -0.000030 0.000017
9 C 4.675848 -1.126917 -0.906852 0.000002 0.000058 -0.000065
10 C 2.147766 -1.251044 -0.244972 -0.000011 -0.000044 0.000015
11 H -1.605711 -2.571305 2.954682 0.000129 -0.000036 -0.000113
12 H -4.488908 -0.828049 3.311512 -0.000555 0.000708 0.000507
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 19173.3 date: Sat Oct 10 15:16:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12892E-06
Largest S eigenvalue : 4.72460E-06
Time after variat. SCF: 19177.0
Time prior to 1st pass: 19177.1
Total DFT energy = -844.005649217929
One electron energy = -2220.174855018643
Coulomb energy = 928.065525430737
Exchange-Corr. energy = -82.675339514927
Nuclear repulsion energy = 530.779019884904
Numeric. integr. density = 79.999962863914
Total iterative time = 78.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000047 0.000066 0.000131
2 C -2.991093 -1.385118 2.025922 -0.000607 0.000693 0.000403
3 C -1.874005 1.016921 0.829126 0.000214 -0.000109 -0.000223
4 O -3.278152 2.857284 0.713569 -0.000005 -0.000016 0.000025
5 C 0.790193 1.016002 0.086626 0.000025 0.000080 0.000083
6 C 2.099455 3.339983 -0.151167 -0.000015 -0.000037 -0.000022
7 C 4.633572 3.573267 -0.908399 0.000008 0.000032 -0.000014
8 C 5.825920 1.229397 -1.318140 -0.000007 -0.000040 0.000017
9 C 4.675848 -1.126917 -0.906852 -0.000014 0.000045 -0.000070
10 C 2.147766 -1.251044 -0.244972 -0.000022 -0.000028 0.000022
11 H -1.605711 -2.571305 2.954682 -0.000125 0.000026 0.000099
12 H -4.488908 -0.848049 3.311512 0.000575 -0.000720 -0.000481
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 19349.1 date: Sat Oct 10 15:19:33 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12898E-06
Largest S eigenvalue : 4.72313E-06
Time after variat. SCF: 19352.8
Time prior to 1st pass: 19352.9
Total DFT energy = -844.005644838496
One electron energy = -2220.124845962264
Coulomb energy = 928.039894401097
Exchange-Corr. energy = -82.673535400039
Nuclear repulsion energy = 530.752842122709
Numeric. integr. density = 79.999962743071
Total iterative time = 103.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 0.000028 -0.000143 -0.000191
2 C -2.991093 -1.385118 2.025922 0.001300 -0.000320 -0.001520
3 C -1.874005 1.016921 0.829126 0.000154 -0.000092 -0.000113
4 O -3.278152 2.857284 0.713569 -0.000026 -0.000014 0.000030
5 C 0.790193 1.016002 0.086626 0.000022 0.000068 0.000084
6 C 2.099455 3.339983 -0.151167 -0.000026 -0.000037 -0.000024
7 C 4.633572 3.573267 -0.908399 0.000006 0.000034 -0.000012
8 C 5.825920 1.229397 -1.318140 -0.000003 -0.000040 0.000017
9 C 4.675848 -1.126917 -0.906852 -0.000013 0.000040 -0.000067
10 C 2.147766 -1.251044 -0.244972 -0.000028 -0.000025 0.000025
11 H -1.605711 -2.571305 2.954682 -0.000100 0.000042 0.000117
12 H -4.488908 -0.838049 3.321512 -0.001341 0.000480 0.001627
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 19546.7 date: Sat Oct 10 15:22:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12956E-06
Largest S eigenvalue : 4.72981E-06
Time after variat. SCF: 19550.5
Time prior to 1st pass: 19550.5
Total DFT energy = -844.005645008433
One electron energy = -2220.213401632350
Coulomb energy = 928.085542232998
Exchange-Corr. energy = -82.675967507844
Nuclear repulsion energy = 530.798181898763
Numeric. integr. density = 79.999962695371
Total iterative time = 105.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000050 0.000103 0.000152
2 C -2.991093 -1.385118 2.025922 -0.001327 0.000444 0.001535
3 C -1.874005 1.016921 0.829126 -0.000166 0.000001 0.000043
4 O -3.278152 2.857284 0.713569 0.000021 0.000024 -0.000021
5 C 0.790193 1.016002 0.086626 0.000036 0.000014 0.000083
6 C 2.099455 3.339983 -0.151167 -0.000006 -0.000001 -0.000027
7 C 4.633572 3.573267 -0.908399 -0.000007 0.000000 -0.000010
8 C 5.825920 1.229397 -1.318140 -0.000008 -0.000030 0.000017
9 C 4.675848 -1.126917 -0.906852 0.000003 0.000063 -0.000068
10 C 2.147766 -1.251044 -0.244972 -0.000007 -0.000048 0.000012
11 H -1.605711 -2.571305 2.954682 0.000105 -0.000052 -0.000135
12 H -4.488908 -0.838049 3.301512 0.001395 -0.000511 -0.001618
13 H 1.020656 5.011322 0.359207 0.000000 0.000000 0.000000
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 19753.7 date: Sat Oct 10 15:26:18 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13013E-06
Largest S eigenvalue : 4.72525E-06
Time after variat. SCF: 19757.5
Time prior to 1st pass: 19757.6
Total DFT energy = -844.005646514032
One electron energy = -2220.181497994984
Coulomb energy = 928.069533867143
Exchange-Corr. energy = -82.675697879674
Nuclear repulsion energy = 530.782015493483
Numeric. integr. density = 79.999962772464
Total iterative time = 102.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000009 -0.000018 -0.000019
2 C -2.991093 -1.385118 2.025922 0.000002 0.000054 0.000002
3 C -1.874005 1.016921 0.829126 -0.000030 -0.000041 -0.000041
4 O -3.278152 2.857284 0.713569 -0.000004 -0.000011 0.000005
5 C 0.790193 1.016002 0.086626 0.000145 -0.000070 0.000050
6 C 2.099455 3.339983 -0.151167 -0.001193 0.001085 0.000352
7 C 4.633572 3.573267 -0.908399 -0.000156 0.000242 0.000056
8 C 5.825920 1.229397 -1.318140 -0.000060 -0.000037 0.000067
9 C 4.675848 -1.126917 -0.906852 -0.000015 0.000045 -0.000075
10 C 2.147766 -1.251044 -0.244972 -0.000021 -0.000063 0.000036
11 H -1.605711 -2.571305 2.954682 0.000002 -0.000005 -0.000008
12 H -4.488908 -0.838049 3.311512 0.000011 -0.000010 0.000012
13 H 1.030656 5.011322 0.359207 0.001311 -0.001180 -0.000467
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 19958.3 date: Sat Oct 10 15:29:42 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12840E-06
Largest S eigenvalue : 4.72765E-06
Time after variat. SCF: 19962.3
Time prior to 1st pass: 19962.3
Total DFT energy = -844.005646484143
One electron energy = -2220.156736556854
Coulomb energy = 928.055917452222
Exchange-Corr. energy = -82.673807796277
Nuclear repulsion energy = 530.768980416766
Numeric. integr. density = 79.999962638282
Total iterative time = 102.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000013 -0.000024 -0.000022
2 C -2.991093 -1.385118 2.025922 0.000001 0.000057 -0.000001
3 C -1.874005 1.016921 0.829126 0.000020 -0.000050 -0.000029
4 O -3.278152 2.857284 0.713569 -0.000003 0.000024 0.000003
5 C 0.790193 1.016002 0.086626 -0.000085 0.000151 0.000115
6 C 2.099455 3.339983 -0.151167 0.001162 -0.001101 -0.000395
7 C 4.633572 3.573267 -0.908399 0.000155 -0.000207 -0.000077
8 C 5.825920 1.229397 -1.318140 0.000048 -0.000032 -0.000032
9 C 4.675848 -1.126917 -0.906852 0.000005 0.000059 -0.000060
10 C 2.147766 -1.251044 -0.244972 -0.000013 -0.000011 0.000001
11 H -1.605711 -2.571305 2.954682 0.000002 -0.000006 -0.000007
12 H -4.488908 -0.838049 3.311512 0.000009 -0.000010 0.000013
13 H 1.010656 5.011322 0.359207 -0.001306 0.001155 0.000458
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 20165.9 date: Sat Oct 10 15:33:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12847E-06
Largest S eigenvalue : 4.72683E-06
Time after variat. SCF: 20169.7
Time prior to 1st pass: 20169.8
Total DFT energy = -844.005640643624
One electron energy = -2220.118761165219
Coulomb energy = 928.036868214213
Exchange-Corr. energy = -82.673178442549
Nuclear repulsion energy = 530.749430749931
Numeric. integr. density = 79.999963021764
Total iterative time = 103.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000012 -0.000021 -0.000021
2 C -2.991093 -1.385118 2.025922 0.000002 0.000060 0.000001
3 C -1.874005 1.016921 0.829126 0.000049 -0.000082 -0.000037
4 O -3.278152 2.857284 0.713569 -0.000010 0.000049 0.000002
5 C 0.790193 1.016002 0.086626 0.000155 -0.000214 0.000015
6 C 2.099455 3.339983 -0.151167 0.001007 -0.002318 -0.000544
7 C 4.633572 3.573267 -0.908399 -0.000002 0.000087 0.000005
8 C 5.825920 1.229397 -1.318140 -0.000008 0.000002 0.000009
9 C 4.675848 -1.126917 -0.906852 -0.000006 0.000057 -0.000061
10 C 2.147766 -1.251044 -0.244972 -0.000074 -0.000066 0.000024
11 H -1.605711 -2.571305 2.954682 0.000002 -0.000004 -0.000009
12 H -4.488908 -0.838049 3.311512 0.000009 -0.000011 0.000013
13 H 1.020656 5.021322 0.359207 -0.001144 0.002483 0.000577
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 20369.6 date: Sat Oct 10 15:36:34 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13006E-06
Largest S eigenvalue : 4.72607E-06
Time after variat. SCF: 20373.4
Time prior to 1st pass: 20373.5
Total DFT energy = -844.005640273399
One electron energy = -2220.219621808836
Coulomb energy = 928.088657203816
Exchange-Corr. energy = -82.676334690590
Nuclear repulsion energy = 530.801659022210
Numeric. integr. density = 79.999962400494
Total iterative time = 106.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000009 -0.000021 -0.000020
2 C -2.991093 -1.385118 2.025922 0.000000 0.000051 -0.000000
3 C -1.874005 1.016921 0.829126 -0.000060 -0.000008 -0.000033
4 O -3.278152 2.857284 0.713569 0.000002 -0.000036 0.000006
5 C 0.790193 1.016002 0.086626 -0.000097 0.000299 0.000151
6 C 2.099455 3.339983 -0.151167 -0.001079 0.002330 0.000513
7 C 4.633572 3.573267 -0.908399 0.000005 -0.000053 -0.000028
8 C 5.825920 1.229397 -1.318140 -0.000001 -0.000071 0.000025
9 C 4.675848 -1.126917 -0.906852 -0.000004 0.000048 -0.000075
10 C 2.147766 -1.251044 -0.244972 0.000039 -0.000006 0.000014
11 H -1.605711 -2.571305 2.954682 0.000002 -0.000007 -0.000006
12 H -4.488908 -0.838049 3.311512 0.000011 -0.000009 0.000012
13 H 1.020656 5.001322 0.359207 0.001188 -0.002541 -0.000598
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 20571.4 date: Sat Oct 10 15:39:56 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12903E-06
Largest S eigenvalue : 4.72639E-06
Time after variat. SCF: 20575.8
Time prior to 1st pass: 20575.9
Total DFT energy = -844.005650824480
One electron energy = -2220.160545022400
Coulomb energy = 928.058732203122
Exchange-Corr. energy = -82.674259300355
Nuclear repulsion energy = 530.770421295154
Numeric. integr. density = 79.999962648172
Total iterative time = 104.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000008 -0.000016 -0.000017
2 C -2.991093 -1.385118 2.025922 -0.000011 0.000044 -0.000004
3 C -1.874005 1.016921 0.829126 -0.000045 -0.000013 -0.000053
4 O -3.278152 2.857284 0.713569 0.000007 -0.000018 0.000007
5 C 0.790193 1.016002 0.086626 0.000098 0.000070 0.000135
6 C 2.099455 3.339983 -0.151167 0.000277 -0.000619 -0.000585
7 C 4.633572 3.573267 -0.908399 0.000132 0.000033 -0.000058
8 C 5.825920 1.229397 -1.318140 0.000003 -0.000088 0.000109
9 C 4.675848 -1.126917 -0.906852 0.000017 0.000073 -0.000105
10 C 2.147766 -1.251044 -0.244972 -0.000034 -0.000031 0.000079
11 H -1.605711 -2.571305 2.954682 0.000003 -0.000003 -0.000009
12 H -4.488908 -0.838049 3.311512 0.000011 -0.000009 0.000013
13 H 1.020656 5.011322 0.369207 -0.000464 0.000590 0.000450
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 20772.7 date: Sat Oct 10 15:43:17 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12954E-06
Largest S eigenvalue : 4.72656E-06
Time after variat. SCF: 20776.7
Time prior to 1st pass: 20776.8
Total DFT energy = -844.005650836540
One electron energy = -2220.177555269473
Coulomb energy = 928.066662585687
Exchange-Corr. energy = -82.675240810052
Nuclear repulsion energy = 530.780482657298
Numeric. integr. density = 79.999962789916
Total iterative time = 103.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000013 -0.000025 -0.000023
2 C -2.991093 -1.385118 2.025922 0.000014 0.000067 0.000005
3 C -1.874005 1.016921 0.829126 0.000034 -0.000078 -0.000017
4 O -3.278152 2.857284 0.713569 -0.000015 0.000031 0.000001
5 C 0.790193 1.016002 0.086626 -0.000037 0.000013 0.000029
6 C 2.099455 3.339983 -0.151167 -0.000306 0.000577 0.000527
7 C 4.633572 3.573267 -0.908399 -0.000132 0.000002 0.000036
8 C 5.825920 1.229397 -1.318140 -0.000014 0.000018 -0.000075
9 C 4.675848 -1.126917 -0.906852 -0.000027 0.000031 -0.000030
10 C 2.147766 -1.251044 -0.244972 -0.000000 -0.000043 -0.000042
11 H -1.605711 -2.571305 2.954682 0.000001 -0.000007 -0.000007
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000011 0.000012
13 H 1.020656 5.011322 0.349207 0.000465 -0.000590 -0.000444
14 H 7.756972 1.191966 -2.041289 0.000000 0.000000 0.000000
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 20969.3 date: Sat Oct 10 15:46:33 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12858E-06
Largest S eigenvalue : 4.72365E-06
Time after variat. SCF: 20973.0
Time prior to 1st pass: 20973.1
Total DFT energy = -844.005638651308
One electron energy = -2220.116982591595
Coulomb energy = 928.034208883492
Exchange-Corr. energy = -82.672899937860
Nuclear repulsion energy = 530.750034994655
Numeric. integr. density = 79.999962811238
Total iterative time = 131.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000013 -0.000024 -0.000023
2 C -2.991093 -1.385118 2.025922 0.000008 0.000062 0.000006
3 C -1.874005 1.016921 0.829126 0.000009 -0.000056 -0.000047
4 O -3.278152 2.857284 0.713569 -0.000016 0.000020 0.000005
5 C 0.790193 1.016002 0.086626 0.000020 0.000037 0.000072
6 C 2.099455 3.339983 -0.151167 -0.000010 0.000027 0.000014
7 C 4.633572 3.573267 -0.908399 -0.000125 0.000071 0.000025
8 C 5.825920 1.229397 -1.318140 -0.002608 -0.000101 0.000847
9 C 4.675848 -1.126917 -0.906852 -0.000153 0.000055 0.000011
10 C 2.147766 -1.251044 -0.244972 0.000010 -0.000075 0.000038
11 H -1.605711 -2.571305 2.954682 0.000001 -0.000005 -0.000008
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000011 0.000012
13 H 1.020656 5.011322 0.359207 -0.000005 -0.000003 0.000005
14 H 7.766972 1.191966 -2.041289 0.002860 0.000010 -0.000971
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 21202.9 date: Sat Oct 10 15:50:27 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12997E-06
Largest S eigenvalue : 4.72930E-06
Time after variat. SCF: 21206.8
Time prior to 1st pass: 21206.8
Total DFT energy = -844.005638444530
One electron energy = -2220.221403467920
Coulomb energy = 928.091292021290
Exchange-Corr. energy = -82.676626513763
Nuclear repulsion energy = 530.801099515865
Numeric. integr. density = 79.999962621737
Total iterative time = 130.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000008 -0.000018 -0.000017
2 C -2.991093 -1.385118 2.025922 -0.000005 0.000050 -0.000005
3 C -1.874005 1.016921 0.829126 -0.000017 -0.000035 -0.000024
4 O -3.278152 2.857284 0.713569 0.000009 -0.000007 0.000003
5 C 0.790193 1.016002 0.086626 0.000040 0.000046 0.000093
6 C 2.099455 3.339983 -0.151167 -0.000022 -0.000064 -0.000065
7 C 4.633572 3.573267 -0.908399 0.000122 -0.000035 -0.000046
8 C 5.825920 1.229397 -1.318140 0.002681 0.000027 -0.000853
9 C 4.675848 -1.126917 -0.906852 0.000140 0.000050 -0.000146
10 C 2.147766 -1.251044 -0.244972 -0.000044 0.000002 -0.000002
11 H -1.605711 -2.571305 2.954682 0.000003 -0.000005 -0.000007
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000009 0.000013
13 H 1.020656 5.011322 0.359207 0.000008 -0.000002 -0.000006
14 H 7.746972 1.191966 -2.041289 -0.002942 0.000003 0.001026
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 21431.1 date: Sat Oct 10 15:54:15 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12959E-06
Largest S eigenvalue : 4.72076E-06
Time after variat. SCF: 21435.0
Time prior to 1st pass: 21435.0
Total DFT energy = -844.005649928923
One electron energy = -2220.167423378984
Coulomb energy = 928.061804156051
Exchange-Corr. energy = -82.674797121596
Nuclear repulsion energy = 530.774766415605
Numeric. integr. density = 79.999962730117
Total iterative time = 78.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000010 -0.000019 -0.000019
2 C -2.991093 -1.385118 2.025922 0.000003 0.000054 -0.000000
3 C -1.874005 1.016921 0.829126 -0.000002 -0.000046 -0.000034
4 O -3.278152 2.857284 0.713569 -0.000002 0.000007 0.000004
5 C 0.790193 1.016002 0.086626 0.000034 0.000023 0.000088
6 C 2.099455 3.339983 -0.151167 0.000027 -0.000054 -0.000042
7 C 4.633572 3.573267 -0.908399 0.000266 0.000004 -0.000112
8 C 5.825920 1.229397 -1.318140 -0.000022 -0.000579 0.000025
9 C 4.675848 -1.126917 -0.906852 -0.000297 0.000066 0.000036
10 C 2.147766 -1.251044 -0.244972 -0.000033 -0.000077 0.000026
11 H -1.605711 -2.571305 2.954682 0.000000 -0.000003 -0.000010
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000010 0.000012
13 H 1.020656 5.011322 0.359207 0.000008 0.000003 -0.000003
14 H 7.756972 1.201966 -2.041289 0.000005 0.000617 0.000007
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 21617.8 date: Sat Oct 10 15:57:22 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12895E-06
Largest S eigenvalue : 4.73215E-06
Time after variat. SCF: 21621.6
Time prior to 1st pass: 21621.7
Total DFT energy = -844.005650019751
One electron energy = -2220.170596856498
Coulomb energy = 928.063533521614
Exchange-Corr. energy = -82.674743538099
Nuclear repulsion energy = 530.776156853233
Numeric. integr. density = 79.999962698673
Total iterative time = 79.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000011 -0.000022 -0.000021
2 C -2.991093 -1.385118 2.025922 0.000001 0.000059 0.000001
3 C -1.874005 1.016921 0.829126 -0.000003 -0.000047 -0.000036
4 O -3.278152 2.857284 0.713569 -0.000005 0.000005 0.000004
5 C 0.790193 1.016002 0.086626 0.000024 0.000061 0.000078
6 C 2.099455 3.339983 -0.151167 -0.000059 0.000016 -0.000008
7 C 4.633572 3.573267 -0.908399 -0.000268 0.000031 0.000090
8 C 5.825920 1.229397 -1.318140 0.000001 0.000511 0.000014
9 C 4.675848 -1.126917 -0.906852 0.000285 0.000036 -0.000171
10 C 2.147766 -1.251044 -0.244972 -0.000004 0.000006 0.000011
11 H -1.605711 -2.571305 2.954682 0.000003 -0.000006 -0.000007
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000011 0.000013
13 H 1.020656 5.011322 0.359207 -0.000005 -0.000010 0.000001
14 H 7.756972 1.181966 -2.041289 0.000006 -0.000606 0.000004
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 21796.6 date: Sat Oct 10 16:00:21 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13023E-06
Largest S eigenvalue : 4.72698E-06
Time after variat. SCF: 21800.3
Time prior to 1st pass: 21800.4
Total DFT energy = -844.005649957657
One electron energy = -2220.185337670560
Coulomb energy = 928.070667751804
Exchange-Corr. energy = -82.675440454294
Nuclear repulsion energy = 530.784460415393
Numeric. integr. density = 79.999962742672
Total iterative time = 105.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000012 -0.000024 -0.000024
2 C -2.991093 -1.385118 2.025922 0.000015 0.000069 0.000008
3 C -1.874005 1.016921 0.829126 0.000018 -0.000065 -0.000063
4 O -3.278152 2.857284 0.713569 -0.000019 0.000030 0.000007
5 C 0.790193 1.016002 0.086626 -0.000014 0.000019 0.000066
6 C 2.099455 3.339983 -0.151167 0.000036 0.000018 0.000058
7 C 4.633572 3.573267 -0.908399 0.000016 -0.000119 -0.000027
8 C 5.825920 1.229397 -1.318140 0.000865 0.000071 -0.000697
9 C 4.675848 -1.126917 -0.906852 0.000056 0.000025 -0.000020
10 C 2.147766 -1.251044 -0.244972 0.000013 -0.000009 0.000077
11 H -1.605711 -2.571305 2.954682 -0.000001 -0.000006 -0.000007
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000011 0.000012
13 H 1.020656 5.011322 0.359207 0.000003 -0.000002 0.000005
14 H 7.756972 1.191966 -2.031289 -0.001001 0.000007 0.000610
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 22004.2 date: Sat Oct 10 16:03:48 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12836E-06
Largest S eigenvalue : 4.72616E-06
Time after variat. SCF: 22008.1
Time prior to 1st pass: 22008.1
Total DFT energy = -844.005650083757
One electron energy = -2220.152778258734
Coulomb energy = 928.054718745138
Exchange-Corr. energy = -82.674062013664
Nuclear repulsion energy = 530.766471443503
Numeric. integr. density = 79.999962681445
Total iterative time = 104.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000009 -0.000017 -0.000016
2 C -2.991093 -1.385118 2.025922 -0.000011 0.000044 -0.000006
3 C -1.874005 1.016921 0.829126 -0.000028 -0.000026 -0.000008
4 O -3.278152 2.857284 0.713569 0.000013 -0.000018 0.000001
5 C 0.790193 1.016002 0.086626 0.000072 0.000064 0.000099
6 C 2.099455 3.339983 -0.151167 -0.000068 -0.000055 -0.000107
7 C 4.633572 3.573267 -0.908399 -0.000017 0.000155 0.000005
8 C 5.825920 1.229397 -1.318140 -0.000871 -0.000142 0.000738
9 C 4.675848 -1.126917 -0.906852 -0.000068 0.000079 -0.000115
10 C 2.147766 -1.251044 -0.244972 -0.000047 -0.000064 -0.000039
11 H -1.605711 -2.571305 2.954682 0.000005 -0.000004 -0.000009
12 H -4.488908 -0.838049 3.311512 0.000011 -0.000009 0.000013
13 H 1.020656 5.011322 0.359207 0.000000 -0.000004 -0.000006
14 H 7.756972 1.191966 -2.051289 0.000997 0.000005 -0.000603
15 H 5.730174 -2.867025 -1.195821 0.000000 0.000000 0.000000
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 22206.1 date: Sat Oct 10 16:07:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12831E-06
Largest S eigenvalue : 4.72546E-06
Time after variat. SCF: 22210.0
Time prior to 1st pass: 22210.1
Total DFT energy = -844.005646052625
One electron energy = -2220.136562800016
Coulomb energy = 928.045591052286
Exchange-Corr. energy = -82.673828467707
Nuclear repulsion energy = 530.759154162812
Numeric. integr. density = 79.999962607357
Total iterative time = 79.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000012 -0.000023 -0.000020
2 C -2.991093 -1.385118 2.025922 0.000006 0.000064 0.000001
3 C -1.874005 1.016921 0.829126 0.000008 -0.000018 -0.000038
4 O -3.278152 2.857284 0.713569 -0.000002 -0.000010 0.000004
5 C 0.790193 1.016002 0.086626 -0.000017 0.000030 0.000120
6 C 2.099455 3.339983 -0.151167 -0.000027 -0.000035 -0.000017
7 C 4.633572 3.573267 -0.908399 -0.000014 0.000018 0.000008
8 C 5.825920 1.229397 -1.318140 0.000094 -0.000142 -0.000001
9 C 4.675848 -1.126917 -0.906852 -0.001245 0.001121 0.000176
10 C 2.147766 -1.251044 -0.244972 -0.000161 0.000256 0.000062
11 H -1.605711 -2.571305 2.954682 -0.000000 -0.000003 -0.000010
12 H -4.488908 -0.838049 3.311512 0.000012 -0.000012 0.000010
13 H 1.020656 5.011322 0.359207 0.000012 -0.000016 -0.000010
14 H 7.756972 1.191966 -2.041289 0.000016 0.000011 -0.000007
15 H 5.740174 -2.867025 -1.195821 0.001311 -0.001238 -0.000260
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 22386.2 date: Sat Oct 10 16:10:10 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13023E-06
Largest S eigenvalue : 4.72746E-06
Time after variat. SCF: 22389.9
Time prior to 1st pass: 22390.0
Total DFT energy = -844.005646274880
One electron energy = -2220.201593051864
Coulomb energy = 928.079819273906
Exchange-Corr. energy = -82.675711016063
Nuclear repulsion energy = 530.791838519141
Numeric. integr. density = 79.999962822175
Total iterative time = 81.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000009 -0.000018 -0.000020
2 C -2.991093 -1.385118 2.025922 -0.000002 0.000049 0.000000
3 C -1.874005 1.016921 0.829126 -0.000012 -0.000076 -0.000033
4 O -3.278152 2.857284 0.713569 -0.000006 0.000023 0.000004
5 C 0.790193 1.016002 0.086626 0.000076 0.000052 0.000046
6 C 2.099455 3.339983 -0.151167 -0.000006 -0.000004 -0.000033
7 C 4.633572 3.573267 -0.908399 0.000013 0.000018 -0.000030
8 C 5.825920 1.229397 -1.318140 -0.000105 0.000072 0.000035
9 C 4.675848 -1.126917 -0.906852 0.001232 -0.001037 -0.000315
10 C 2.147766 -1.251044 -0.244972 0.000128 -0.000330 -0.000026
11 H -1.605711 -2.571305 2.954682 0.000003 -0.000006 -0.000006
12 H -4.488908 -0.838049 3.311512 0.000009 -0.000008 0.000015
13 H 1.020656 5.011322 0.359207 -0.000009 0.000011 0.000009
14 H 7.756972 1.191966 -2.041289 -0.000015 -0.000001 0.000023
15 H 5.720174 -2.867025 -1.195821 -0.001298 0.001242 0.000320
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 22564.6 date: Sat Oct 10 16:13:09 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12903E-06
Largest S eigenvalue : 4.72580E-06
Time after variat. SCF: 22568.4
Time prior to 1st pass: 22568.5
Total DFT energy = -844.005640062983
One electron energy = -2220.211257754077
Coulomb energy = 928.084876528009
Exchange-Corr. energy = -82.676342236264
Nuclear repulsion energy = 530.797083399350
Numeric. integr. density = 79.999962604172
Total iterative time = 107.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000009 -0.000019 -0.000018
2 C -2.991093 -1.385118 2.025922 -0.000002 0.000054 -0.000003
3 C -1.874005 1.016921 0.829126 -0.000022 -0.000036 -0.000035
4 O -3.278152 2.857284 0.713569 0.000006 -0.000003 0.000006
5 C 0.790193 1.016002 0.086626 0.000035 0.000080 0.000085
6 C 2.099455 3.339983 -0.151167 -0.000034 -0.000024 -0.000017
7 C 4.633572 3.573267 -0.908399 -0.000049 -0.000026 0.000010
8 C 5.825920 1.229397 -1.318140 0.000182 -0.000226 -0.000040
9 C 4.675848 -1.126917 -0.906852 0.001144 -0.002389 -0.000390
10 C 2.147766 -1.251044 -0.244972 -0.000040 -0.000002 0.000027
11 H -1.605711 -2.571305 2.954682 0.000003 -0.000007 -0.000007
12 H -4.488908 -0.838049 3.311512 0.000011 -0.000010 0.000013
13 H 1.020656 5.011322 0.359207 0.000007 -0.000008 -0.000008
14 H 7.756972 1.191966 -2.041289 0.000000 0.000014 0.000008
15 H 5.730174 -2.857025 -1.195821 -0.001248 0.002592 0.000373
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 22774.5 date: Sat Oct 10 16:16:39 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12952E-06
Largest S eigenvalue : 4.72711E-06
Time after variat. SCF: 22778.3
Time prior to 1st pass: 22778.4
Total DFT energy = -844.005640227441
One electron energy = -2220.127108722320
Coulomb energy = 928.040629447768
Exchange-Corr. energy = -82.673170100858
Nuclear repulsion energy = 530.754009147970
Numeric. integr. density = 79.999962821312
Total iterative time = 106.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000012 -0.000022 -0.000022
2 C -2.991093 -1.385118 2.025922 0.000005 0.000058 0.000003
3 C -1.874005 1.016921 0.829126 0.000012 -0.000055 -0.000035
4 O -3.278152 2.857284 0.713569 -0.000013 0.000016 0.000002
5 C 0.790193 1.016002 0.086626 0.000024 0.000003 0.000081
6 C 2.099455 3.339983 -0.151167 0.000003 -0.000013 -0.000033
7 C 4.633572 3.573267 -0.908399 0.000048 0.000060 -0.000032
8 C 5.825920 1.229397 -1.318140 -0.000193 0.000155 0.000074
9 C 4.675848 -1.126917 -0.906852 -0.001109 0.002438 0.000242
10 C 2.147766 -1.251044 -0.244972 0.000005 -0.000070 0.000011
11 H -1.605711 -2.571305 2.954682 0.000001 -0.000004 -0.000009
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000010 0.000012
13 H 1.020656 5.011322 0.359207 -0.000004 0.000003 0.000007
14 H 7.756972 1.191966 -2.041289 -0.000000 -0.000003 0.000008
15 H 5.730174 -2.877025 -1.195821 0.001218 -0.002553 -0.000305
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 22980.8 date: Sat Oct 10 16:20:05 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12852E-06
Largest S eigenvalue : 4.72698E-06
Time after variat. SCF: 22984.6
Time prior to 1st pass: 22984.6
Total DFT energy = -844.005651194365
One electron energy = -2220.177306284160
Coulomb energy = 928.067151378934
Exchange-Corr. energy = -82.675027129162
Nuclear repulsion energy = 530.779530840024
Numeric. integr. density = 79.999962786138
Total iterative time = 77.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000011 -0.000021 -0.000021
2 C -2.991093 -1.385118 2.025922 0.000003 0.000057 0.000001
3 C -1.874005 1.016921 0.829126 0.000003 -0.000058 -0.000018
4 O -3.278152 2.857284 0.713569 -0.000011 0.000017 -0.000004
5 C 0.790193 1.016002 0.086626 0.000058 0.000039 0.000156
6 C 2.099455 3.339983 -0.151167 -0.000007 -0.000021 -0.000029
7 C 4.633572 3.573267 -0.908399 0.000028 0.000031 0.000034
8 C 5.825920 1.229397 -1.318140 -0.000045 -0.000015 0.000059
9 C 4.675848 -1.126917 -0.906852 0.000249 -0.000236 -0.000474
10 C 2.147766 -1.251044 -0.244972 0.000027 -0.000121 0.000024
11 H -1.605711 -2.571305 2.954682 0.000003 -0.000005 -0.000007
12 H -4.488908 -0.838049 3.311512 0.000010 -0.000010 0.000013
13 H 1.020656 5.011322 0.359207 -0.000007 0.000002 -0.000016
14 H 7.756972 1.191966 -2.041289 -0.000016 0.000003 -0.000017
15 H 5.730174 -2.867025 -1.185821 -0.000282 0.000330 0.000343
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 23163.1 date: Sat Oct 10 16:23:07 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13019E-06
Largest S eigenvalue : 4.72595E-06
Time after variat. SCF: 23166.9
Time prior to 1st pass: 23167.0
Total DFT energy = -844.005651689475
One electron energy = -2220.160710915970
Coulomb energy = 928.058199456655
Exchange-Corr. energy = -82.674513796648
Nuclear repulsion energy = 530.771373566487
Numeric. integr. density = 79.999962648837
Total iterative time = 78.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000010 -0.000020 -0.000019
2 C -2.991093 -1.385118 2.025922 0.000002 0.000057 0.000001
3 C -1.874005 1.016921 0.829126 -0.000006 -0.000037 -0.000053
4 O -3.278152 2.857284 0.713569 0.000002 -0.000004 0.000012
5 C 0.790193 1.016002 0.086626 -0.000000 0.000043 0.000011
6 C 2.099455 3.339983 -0.151167 -0.000029 -0.000020 -0.000021
7 C 4.633572 3.573267 -0.908399 -0.000029 0.000006 -0.000056
8 C 5.825920 1.229397 -1.318140 0.000034 -0.000057 -0.000025
9 C 4.675848 -1.126917 -0.906852 -0.000270 0.000348 0.000344
10 C 2.147766 -1.251044 -0.244972 -0.000061 0.000051 0.000013
11 H -1.605711 -2.571305 2.954682 -0.000000 -0.000003 -0.000010
12 H -4.488908 -0.838049 3.311512 0.000011 -0.000011 0.000011
13 H 1.020656 5.011322 0.359207 0.000010 -0.000007 0.000015
14 H 7.756972 1.191966 -2.041289 0.000017 0.000008 0.000032
15 H 5.730174 -2.867025 -1.205821 0.000302 -0.000356 -0.000293
16 H 1.224801 -3.068590 -0.085955 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 23337.4 date: Sat Oct 10 16:26:01 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13012E-06
Largest S eigenvalue : 4.72741E-06
Time after variat. SCF: 23341.2
Time prior to 1st pass: 23341.3
Total DFT energy = -844.005647030405
One electron energy = -2220.172548715767
Coulomb energy = 928.065296896274
Exchange-Corr. energy = -82.675561292218
Nuclear repulsion energy = 530.777166081306
Numeric. integr. density = 79.999963801831
Total iterative time = 105.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000018 -0.000023 -0.000021
2 C -2.991093 -1.385118 2.025922 -0.000013 0.000056 0.000018
3 C -1.874005 1.016921 0.829126 -0.000001 -0.000046 -0.000046
4 O -3.278152 2.857284 0.713569 -0.000007 0.000012 0.000005
5 C 0.790193 1.016002 0.086626 0.000145 0.000165 0.000060
6 C 2.099455 3.339983 -0.151167 -0.000010 0.000021 -0.000011
7 C 4.633572 3.573267 -0.908399 -0.000012 0.000011 -0.000016
8 C 5.825920 1.229397 -1.318140 -0.000055 -0.000005 0.000050
9 C 4.675848 -1.126917 -0.906852 -0.000096 -0.000246 -0.000050
10 C 2.147766 -1.251044 -0.244972 -0.001138 -0.001126 0.000171
11 H -1.605711 -2.571305 2.954682 -0.000010 -0.000002 0.000001
12 H -4.488908 -0.838049 3.311512 0.000008 -0.000007 0.000012
13 H 1.020656 5.011322 0.359207 0.000006 0.000004 0.000002
14 H 7.756972 1.191966 -2.041289 -0.000010 -0.000010 0.000014
15 H 5.730174 -2.867025 -1.195821 0.000016 -0.000004 0.000015
16 H 1.234801 -3.068590 -0.085955 0.001195 0.001202 -0.000204
atom: 16 xyz: 1(-) wall time: 23544.5 date: Sat Oct 10 16:29:29 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12843E-06
Largest S eigenvalue : 4.72551E-06
Time after variat. SCF: 23548.3
Time prior to 1st pass: 23548.3
Total DFT energy = -844.005647152836
One electron energy = -2220.165683103324
Coulomb energy = 928.060145120463
Exchange-Corr. energy = -82.673939466722
Nuclear repulsion energy = 530.773830296747
Numeric. integr. density = 79.999961596325
Total iterative time = 105.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000002 -0.000019 -0.000019
2 C -2.991093 -1.385118 2.025922 0.000017 0.000056 -0.000017
3 C -1.874005 1.016921 0.829126 -0.000009 -0.000044 -0.000024
4 O -3.278152 2.857284 0.713569 0.000000 0.000001 0.000003
5 C 0.790193 1.016002 0.086626 -0.000085 -0.000082 0.000106
6 C 2.099455 3.339983 -0.151167 -0.000023 -0.000059 -0.000039
7 C 4.633572 3.573267 -0.908399 0.000013 0.000025 -0.000006
8 C 5.825920 1.229397 -1.318140 0.000045 -0.000065 -0.000016
9 C 4.675848 -1.126917 -0.906852 0.000083 0.000348 -0.000085
10 C 2.147766 -1.251044 -0.244972 0.001108 0.001039 -0.000133
11 H -1.605711 -2.571305 2.954682 0.000012 -0.000007 -0.000015
12 H -4.488908 -0.838049 3.311512 0.000012 -0.000013 0.000013
13 H 1.020656 5.011322 0.359207 -0.000003 -0.000008 -0.000002
14 H 7.756972 1.191966 -2.041289 0.000010 0.000021 0.000001
15 H 5.730174 -2.867025 -1.195821 -0.000001 -0.000013 0.000040
16 H 1.214801 -3.068590 -0.085955 -0.001177 -0.001178 0.000194
atom: 16 xyz: 2(+) wall time: 23747.0 date: Sat Oct 10 16:32:51 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13193E-06
Largest S eigenvalue : 4.72599E-06
Time after variat. SCF: 23750.8
Time prior to 1st pass: 23750.9
Total DFT energy = -844.005638255150
One electron energy = -2220.217783010020
Coulomb energy = 928.088005767691
Exchange-Corr. energy = -82.676554231465
Nuclear repulsion energy = 530.800693218644
Numeric. integr. density = 79.999963079561
Total iterative time = 129.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000013 -0.000016 -0.000015
2 C -2.991093 -1.385118 2.025922 0.000003 0.000055 0.000004
3 C -1.874005 1.016921 0.829126 -0.000037 -0.000043 -0.000022
4 O -3.278152 2.857284 0.713569 0.000014 -0.000002 0.000001
5 C 0.790193 1.016002 0.086626 -0.000116 -0.000144 0.000116
6 C 2.099455 3.339983 -0.151167 0.000031 -0.000048 -0.000040
7 C 4.633572 3.573267 -0.908399 0.000006 0.000029 -0.000011
8 C 5.825920 1.229397 -1.318140 -0.000011 -0.000016 0.000015
9 C 4.675848 -1.126917 -0.906852 0.000009 0.000064 -0.000077
10 C 2.147766 -1.251044 -0.244972 -0.001118 -0.002807 0.000213
11 H -1.605711 -2.571305 2.954682 -0.000002 0.000004 -0.000015
12 H -4.488908 -0.838049 3.311512 0.000008 -0.000007 0.000008
13 H 1.020656 5.011322 0.359207 -0.000006 -0.000018 -0.000003
14 H 7.756972 1.191966 -2.041289 0.000002 0.000004 0.000009
15 H 5.730174 -2.867025 -1.195821 0.000002 0.000002 0.000032
16 H 1.224801 -3.058590 -0.085955 0.001227 0.002944 -0.000216
atom: 16 xyz: 2(-) wall time: 23976.9 date: Sat Oct 10 16:36:41 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12663E-06
Largest S eigenvalue : 4.72694E-06
Time after variat. SCF: 23980.6
Time prior to 1st pass: 23980.7
Total DFT energy = -844.005638801535
One electron energy = -2220.120578855505
Coulomb energy = 928.037496458834
Exchange-Corr. energy = -82.672968203251
Nuclear repulsion energy = 530.750411798387
Numeric. integr. density = 79.999962338156
Total iterative time = 131.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000008 -0.000025 -0.000026
2 C -2.991093 -1.385118 2.025922 0.000001 0.000057 -0.000003
3 C -1.874005 1.016921 0.829126 0.000028 -0.000048 -0.000048
4 O -3.278152 2.857284 0.713569 -0.000021 0.000014 0.000007
5 C 0.790193 1.016002 0.086626 0.000175 0.000226 0.000050
6 C 2.099455 3.339983 -0.151167 -0.000063 0.000009 -0.000010
7 C 4.633572 3.573267 -0.908399 -0.000006 0.000004 -0.000011
8 C 5.825920 1.229397 -1.318140 0.000002 -0.000053 0.000019
9 C 4.675848 -1.126917 -0.906852 -0.000018 0.000042 -0.000059
10 C 2.147766 -1.251044 -0.244972 0.001037 0.002665 -0.000168
11 H -1.605711 -2.571305 2.954682 0.000004 -0.000013 0.000001
12 H -4.488908 -0.838049 3.311512 0.000012 -0.000013 0.000017
13 H 1.020656 5.011322 0.359207 0.000009 0.000012 0.000002
14 H 7.756972 1.191966 -2.041289 -0.000003 0.000007 0.000007
15 H 5.730174 -2.867025 -1.195821 0.000012 -0.000019 0.000024
16 H 1.224801 -3.078590 -0.085955 -0.001161 -0.002865 0.000199
atom: 16 xyz: 3(+) wall time: 24212.9 date: Sat Oct 10 16:40:37 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12830E-06
Largest S eigenvalue : 4.72437E-06
Time after variat. SCF: 24216.8
Time prior to 1st pass: 24216.8
Total DFT energy = -844.005651729407
One electron energy = -2220.169387311671
Coulomb energy = 928.063467485611
Exchange-Corr. energy = -82.674745092001
Nuclear repulsion energy = 530.775013188654
Numeric. integr. density = 79.999962014765
Total iterative time = 78.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000009 -0.000022 -0.000026
2 C -2.991093 -1.385118 2.025922 0.000016 0.000064 0.000011
3 C -1.874005 1.016921 0.829126 0.000002 -0.000059 -0.000070
4 O -3.278152 2.857284 0.713569 -0.000017 0.000025 0.000009
5 C 0.790193 1.016002 0.086626 -0.000021 0.000002 0.000092
6 C 2.099455 3.339983 -0.151167 0.000028 -0.000007 0.000022
7 C 4.633572 3.573267 -0.908399 -0.000033 -0.000001 -0.000038
8 C 5.825920 1.229397 -1.318140 0.000035 -0.000032 0.000086
9 C 4.675848 -1.126917 -0.906852 0.000044 0.000144 -0.000036
10 C 2.147766 -1.251044 -0.244972 0.000133 0.000133 -0.000316
11 H -1.605711 -2.571305 2.954682 0.000013 -0.000009 -0.000016
12 H -4.488908 -0.838049 3.311512 0.000007 -0.000011 0.000011
13 H 1.020656 5.011322 0.359207 0.000006 -0.000010 0.000013
14 H 7.756972 1.191966 -2.041289 -0.000003 0.000006 0.000007
15 H 5.730174 -2.867025 -1.195821 -0.000006 -0.000011 -0.000014
16 H 1.224801 -3.068590 -0.075955 -0.000194 -0.000213 0.000266
atom: 16 xyz: 3(-) wall time: 24387.2 date: Sat Oct 10 16:43:31 2020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.13040E-06
Largest S eigenvalue : 4.72857E-06
Time after variat. SCF: 24390.9
Time prior to 1st pass: 24391.0
Total DFT energy = -844.005651656518
One electron energy = -2220.168609419301
Coulomb energy = 928.061878231830
Exchange-Corr. energy = -82.674795522307
Nuclear repulsion energy = 530.775875053260
Numeric. integr. density = 79.999963416806
Total iterative time = 78.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Cl -4.515106 -3.405214 -0.346711 -0.000012 -0.000019 -0.000014
2 C -2.991093 -1.385118 2.025922 -0.000011 0.000049 -0.000010
3 C -1.874005 1.016921 0.829126 -0.000004 -0.000037 0.000000
4 O -3.278152 2.857284 0.713569 0.000009 -0.000013 -0.000000
5 C 0.790193 1.016002 0.086626 0.000079 0.000079 0.000075
6 C 2.099455 3.339983 -0.151167 -0.000063 -0.000034 -0.000072
7 C 4.633572 3.573267 -0.908399 0.000033 0.000039 0.000017
8 C 5.825920 1.229397 -1.318140 -0.000045 -0.000041 -0.000052
9 C 4.675848 -1.126917 -0.906852 -0.000059 -0.000042 -0.000099
10 C 2.147766 -1.251044 -0.244972 -0.000161 -0.000191 0.000349
11 H -1.605711 -2.571305 2.954682 -0.000012 0.000000 0.000000
12 H -4.488908 -0.838049 3.311512 0.000014 -0.000009 0.000013
13 H 1.020656 5.011322 0.359207 -0.000002 0.000005 -0.000014
14 H 7.756972 1.191966 -2.041289 0.000004 0.000006 0.000009
15 H 5.730174 -2.867025 -1.195821 0.000021 -0.000005 0.000069
16 H 1.224801 -3.068590 -0.095955 0.000211 0.000213 -0.000272
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.0493 0.0363 0.0453 -0.0424 -0.0141 -0.0250 -0.0051 -0.0082
2 0.0363 0.0689 0.0594 -0.0146 -0.0485 -0.0329 -0.0071 -0.0160
3 0.0453 0.0594 0.0956 -0.0201 -0.0242 -0.0679 -0.0006 -0.0043
4 -0.0424 -0.0146 -0.0201 0.5274 -0.1413 -0.0660 -0.1125 -0.0213
5 -0.0141 -0.0485 -0.0242 -0.1413 0.4066 -0.0671 -0.0369 -0.0891
6 -0.0250 -0.0329 -0.0679 -0.0660 -0.0671 0.3995 0.0305 0.0291
7 -0.0051 -0.0071 -0.0006 -0.1125 -0.0369 0.0305 0.6254 -0.1940
8 -0.0082 -0.0160 -0.0043 -0.0213 -0.0891 0.0291 -0.1940 0.6462
9 -0.0121 -0.0215 0.0020 0.0228 0.0227 -0.0909 -0.0730 -0.0624
10 0.0006 -0.0018 -0.0010 0.0196 0.0156 -0.0025 -0.2841 0.2484
11 0.0006 0.0016 0.0014 0.0223 -0.0673 0.0177 0.2477 -0.4270
12 0.0015 0.0036 0.0014 -0.0066 0.0211 0.0091 -0.0082 0.0335
13 -0.0018 -0.0022 -0.0008 -0.0032 -0.0004 0.0053 -0.1769 -0.0341
14 -0.0004 -0.0005 -0.0015 -0.0233 0.0035 0.0158 -0.0062 -0.1106
15 0.0021 0.0021 0.0001 0.0134 0.0069 0.0080 0.0343 0.0118
16 0.0013 0.0015 0.0008 -0.0067 -0.0009 0.0016 -0.0348 -0.0196
17 0.0009 0.0012 0.0014 -0.0007 -0.0029 -0.0048 -0.0271 0.0201
18 0.0001 -0.0000 -0.0004 0.0029 0.0011 0.0016 0.0113 0.0030
19 -0.0015 -0.0017 -0.0016 0.0030 0.0039 0.0029 0.0089 -0.0149
20 -0.0004 -0.0008 -0.0017 0.0029 0.0053 0.0055 0.0039 -0.0155
21 0.0004 0.0004 0.0007 -0.0017 -0.0015 -0.0020 0.0001 0.0048
22 0.0004 0.0007 0.0009 -0.0024 -0.0029 -0.0017 -0.0024 0.0053
23 -0.0001 0.0006 0.0007 -0.0024 -0.0025 -0.0010 -0.0091 -0.0000
24 -0.0000 -0.0001 -0.0001 0.0003 0.0005 0.0004 -0.0011 -0.0009
25 -0.0001 -0.0006 -0.0004 0.0010 0.0003 -0.0008 0.0135 0.0012
26 -0.0005 -0.0002 0.0001 0.0006 -0.0001 -0.0004 0.0089 -0.0072
27 0.0003 0.0010 0.0012 -0.0027 -0.0028 -0.0023 -0.0076 0.0038
28 -0.0000 0.0007 0.0012 -0.0034 -0.0021 0.0004 -0.0327 0.0354
29 -0.0008 -0.0015 -0.0008 -0.0000 0.0008 -0.0011 0.0170 0.0039
30 -0.0004 -0.0001 0.0004 0.0011 0.0011 -0.0014 0.0048 -0.0077
31 -0.0067 -0.0008 -0.0080 -0.1785 0.1156 -0.0793 0.0122 -0.0035
32 -0.0163 0.0037 -0.0155 0.1157 -0.1409 0.0802 0.0238 -0.0076
33 -0.0160 0.0006 -0.0146 -0.0766 0.0799 -0.1027 -0.0118 0.0035
34 0.0070 -0.0099 -0.0157 -0.2005 0.0614 0.1328 -0.0115 0.0036
35 0.0036 -0.0087 -0.0151 0.0610 -0.0640 -0.0404 -0.0217 0.0063
36 0.0039 -0.0123 -0.0172 0.1313 -0.0382 -0.1528 0.0160 -0.0047
37 0.0002 0.0003 0.0001 0.0001 -0.0002 0.0002 -0.0025 0.0004
38 -0.0002 -0.0000 -0.0001 0.0001 0.0004 0.0001 0.0055 -0.0037
39 0.0003 0.0005 0.0003 -0.0013 -0.0012 -0.0004 -0.0040 0.0032
40 -0.0002 -0.0003 -0.0003 0.0006 0.0006 0.0006 0.0013 -0.0010
41 0.0001 0.0001 0.0001 0.0001 -0.0002 -0.0001 0.0001 0.0001
42 -0.0002 -0.0004 -0.0004 0.0013 0.0012 0.0007 0.0023 -0.0019
43 -0.0001 -0.0003 -0.0000 0.0004 0.0008 0.0001 0.0010 0.0029
44 0.0001 0.0001 0.0002 -0.0004 -0.0002 -0.0003 -0.0017 0.0010
45 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0004 -0.0011
46 -0.0008 -0.0002 -0.0001 -0.0015 -0.0000 0.0017 0.0004 -0.0001
47 -0.0002 0.0004 0.0006 0.0001 -0.0001 0.0003 -0.0032 0.0003
48 0.0002 -0.0001 -0.0006 0.0014 0.0008 0.0011 0.0003 -0.0011
9 10 11 12 13 14 15 16
1 -0.0121 0.0006 0.0006 0.0015 -0.0018 -0.0004 0.0021 0.0013
2 -0.0215 -0.0018 0.0016 0.0036 -0.0022 -0.0005 0.0021 0.0015
3 0.0020 -0.0010 0.0014 0.0014 -0.0008 -0.0015 0.0001 0.0008
4 0.0228 0.0196 0.0223 -0.0066 -0.0032 -0.0233 0.0134 -0.0067
5 0.0227 0.0156 -0.0673 0.0211 -0.0004 0.0035 0.0069 -0.0009
6 -0.0909 -0.0025 0.0177 0.0091 0.0053 0.0158 0.0080 0.0016
7 -0.0730 -0.2841 0.2477 -0.0082 -0.1769 -0.0062 0.0343 -0.0348
8 -0.0624 0.2484 -0.4270 0.0335 -0.0341 -0.1106 0.0118 -0.0196
9 0.2564 -0.0063 0.0300 -0.0730 0.0462 0.0025 -0.0876 0.0068
10 -0.0063 0.3184 -0.3050 0.0047 -0.0544 0.0438 0.0071 0.0051
11 0.0300 -0.3050 0.4946 -0.0485 0.0485 0.0028 -0.0054 -0.0101
12 -0.0730 0.0047 -0.0485 0.0393 0.0048 -0.0091 0.0186 0.0022
13 0.0462 -0.0544 0.0485 0.0048 0.5592 -0.0327 -0.1184 -0.1288
14 0.0025 0.0438 0.0028 -0.0091 -0.0327 0.6339 0.0031 -0.0304
15 -0.0876 0.0071 -0.0054 0.0186 -0.1184 0.0031 0.1699 0.0120
16 0.0068 0.0051 -0.0101 0.0022 -0.1288 -0.0304 0.0120 0.5702
17 0.0083 0.0112 -0.0172 0.0006 -0.0667 -0.2285 0.0141 -0.0548
18 -0.0001 -0.0038 0.0038 -0.0008 0.0102 -0.0072 -0.0685 -0.1271
19 -0.0013 -0.0034 0.0087 -0.0016 -0.0304 -0.0578 0.0104 -0.2677
20 -0.0033 -0.0060 0.0123 -0.0012 -0.0367 0.0160 -0.0049 -0.0049
21 0.0068 0.0009 -0.0022 -0.0001 0.0095 0.0205 0.0174 0.0643
22 0.0005 0.0026 -0.0052 0.0011 0.0025 -0.0030 0.0021 -0.0319
23 0.0011 0.0058 -0.0058 0.0004 0.0173 -0.0410 0.0038 0.0356
24 -0.0006 0.0019 -0.0013 -0.0000 -0.0017 0.0002 -0.0087 0.0068
25 0.0010 -0.0072 0.0054 -0.0004 -0.0422 0.0551 0.0112 -0.0313
26 -0.0014 -0.0008 0.0037 0.0001 0.0176 0.0211 -0.0072 -0.0118
27 0.0098 0.0055 -0.0071 -0.0017 0.0202 -0.0089 0.0072 0.0012
28 0.0040 0.0026 -0.0096 0.0030 -0.1396 0.0575 0.0267 0.0403
29 -0.0023 -0.0104 0.0060 0.0007 0.0920 -0.2494 -0.0205 -0.0161
30 -0.0062 0.0026 0.0001 0.0046 0.0235 -0.0136 -0.0680 -0.0095
31 0.0058 -0.0006 -0.0029 -0.0002 -0.0008 -0.0002 -0.0003 0.0009
32 0.0060 -0.0027 -0.0090 0.0028 -0.0026 -0.0011 -0.0002 -0.0015
33 -0.0017 0.0011 0.0038 -0.0006 0.0005 -0.0002 0.0008 -0.0013
34 0.0080 0.0026 0.0008 -0.0023 -0.0003 -0.0026 0.0006 -0.0005
35 0.0188 0.0001 0.0021 -0.0021 0.0004 -0.0039 0.0001 -0.0001
36 -0.0078 -0.0024 -0.0019 0.0026 -0.0007 0.0027 0.0000 -0.0010
37 -0.0006 -0.0000 -0.0017 0.0001 0.0115 -0.0110 -0.0033 -0.1178
38 -0.0002 -0.0006 0.0042 -0.0002 0.0126 -0.0256 -0.0068 0.1043
39 -0.0018 0.0011 -0.0024 0.0003 0.0067 0.0028 0.0053 0.0292
40 -0.0011 -0.0013 0.0014 0.0001 -0.0010 -0.0005 -0.0011 0.0006
41 0.0001 0.0001 0.0001 0.0000 0.0005 -0.0019 0.0005 0.0043
42 -0.0028 -0.0016 0.0024 0.0003 -0.0043 -0.0023 -0.0016 0.0052
43 -0.0003 0.0002 -0.0016 -0.0000 -0.0047 -0.0011 0.0037 -0.0010
44 -0.0000 0.0010 -0.0010 0.0002 0.0006 0.0039 0.0002 -0.0019
45 0.0018 -0.0006 0.0010 -0.0008 0.0029 -0.0002 0.0073 0.0011
46 -0.0011 -0.0004 0.0006 0.0001 0.0115 0.0123 -0.0023 0.0006
47 0.0013 0.0018 -0.0008 -0.0003 -0.0146 -0.0185 0.0033 0.0047
48 -0.0035 -0.0013 0.0019 0.0004 -0.0050 -0.0039 0.0008 0.0045
17 18 19 20 21 22 23 24
1 0.0009 0.0001 -0.0015 -0.0004 0.0004 0.0004 -0.0001 -0.0000
2 0.0012 -0.0000 -0.0017 -0.0008 0.0004 0.0007 0.0006 -0.0001
3 0.0014 -0.0004 -0.0016 -0.0017 0.0007 0.0009 0.0007 -0.0001
4 -0.0007 0.0029 0.0030 0.0029 -0.0017 -0.0024 -0.0024 0.0003
5 -0.0029 0.0011 0.0039 0.0053 -0.0015 -0.0029 -0.0025 0.0005
6 -0.0048 0.0016 0.0029 0.0055 -0.0020 -0.0017 -0.0010 0.0004
7 -0.0271 0.0113 0.0089 0.0039 0.0001 -0.0024 -0.0091 -0.0011
8 0.0201 0.0030 -0.0149 -0.0155 0.0048 0.0053 -0.0000 -0.0009
9 0.0083 -0.0001 -0.0013 -0.0033 0.0068 0.0005 0.0011 -0.0006
10 0.0112 -0.0038 -0.0034 -0.0060 0.0009 0.0026 0.0058 0.0019
11 -0.0172 0.0038 0.0087 0.0123 -0.0022 -0.0052 -0.0058 -0.0013
12 0.0006 -0.0008 -0.0016 -0.0012 -0.0001 0.0011 0.0004 -0.0000
13 -0.0667 0.0102 -0.0304 -0.0367 0.0095 0.0025 0.0173 -0.0017
14 -0.2285 -0.0072 -0.0578 0.0160 0.0205 -0.0030 -0.0410 0.0002
15 0.0141 -0.0685 0.0104 -0.0049 0.0174 0.0021 0.0038 -0.0087
16 -0.0548 -0.1271 -0.2677 -0.0049 0.0643 -0.0319 0.0356 0.0068
17 0.6086 0.0584 -0.0018 -0.0841 -0.0053 0.0317 0.0134 -0.0107
18 0.0584 0.1817 0.0604 -0.0005 -0.0697 0.0071 -0.0103 -0.0051
19 -0.0018 0.0604 0.4337 -0.0821 -0.1144 -0.1288 0.0801 0.0263
20 -0.0841 -0.0005 -0.0821 0.3506 0.0305 0.0859 -0.2281 -0.0192
21 -0.0053 -0.0697 -0.1144 0.0305 0.0998 0.0299 -0.0237 -0.0603
22 0.0317 0.0071 -0.1288 0.0859 0.0299 0.6015 -0.0042 -0.1649
23 0.0134 -0.0103 0.0801 -0.2281 -0.0237 -0.0042 0.5602 -0.0120
24 -0.0107 -0.0051 0.0263 -0.0192 -0.0603 -0.1649 -0.0120 0.1957
25 -0.0246 0.0066 0.0511 -0.0151 -0.0142 -0.1503 -0.0307 0.0353
26 -0.0134 0.0033 0.0208 -0.0490 -0.0059 -0.0977 -0.2502 0.0378
27 -0.0005 -0.0083 0.0000 0.0135 0.0215 0.0261 0.0124 -0.0759
28 0.0137 -0.0106 -0.0349 0.0275 0.0134 -0.0268 -0.0762 0.0060
29 -0.0592 0.0055 0.0231 -0.0066 -0.0115 -0.0278 0.0195 0.0112
30 -0.0058 0.0125 0.0039 -0.0056 -0.0098 0.0121 0.0225 0.0066
31 0.0006 -0.0005 -0.0006 -0.0004 0.0005 0.0000 -0.0000 -0.0000
32 -0.0009 -0.0001 0.0000 0.0011 0.0002 0.0007 0.0001 -0.0001
33 -0.0011 0.0006 0.0004 0.0013 -0.0002 -0.0001 -0.0009 -0.0000
34 0.0009 0.0002 -0.0005 -0.0006 -0.0000 0.0002 -0.0002 -0.0000
35 0.0018 -0.0003 -0.0008 -0.0014 0.0003 0.0002 0.0005 -0.0000
36 -0.0018 0.0001 0.0006 0.0017 -0.0001 0.0003 -0.0005 -0.0000
37 0.1093 0.0373 -0.0156 0.0224 0.0067 -0.0054 -0.0002 0.0050
38 -0.2324 -0.0529 -0.0004 0.0070 0.0016 -0.0004 0.0037 -0.0008
39 -0.0598 -0.0556 0.0132 0.0015 -0.0047 0.0008 -0.0053 0.0092
40 0.0045 0.0040 -0.0124 0.0053 0.0036 -0.2645 -0.0064 0.0850
41 -0.0035 -0.0017 0.0267 -0.0013 -0.0101 -0.0011 -0.0545 0.0005
42 0.0036 0.0082 0.0017 -0.0137 -0.0016 0.0868 0.0107 -0.0717
43 -0.0015 0.0008 -0.0013 0.0000 0.0019 0.0100 -0.0107 -0.0018
44 -0.0006 0.0008 -0.0048 -0.0043 0.0021 0.0187 -0.0191 -0.0057
45 -0.0001 -0.0004 0.0028 0.0012 0.0045 -0.0039 0.0021 0.0042
46 0.0040 0.0014 -0.0013 -0.0007 -0.0005 -0.0050 0.0030 0.0033
47 -0.0029 -0.0015 0.0006 0.0012 0.0000 -0.0006 0.0019 -0.0002
48 0.0013 0.0047 -0.0033 -0.0020 -0.0028 0.0040 0.0004 0.0069
25 26 27 28 29 30 31 32
1 -0.0001 -0.0005 0.0003 -0.0000 -0.0008 -0.0004 -0.0067 -0.0163
2 -0.0006 -0.0002 0.0010 0.0007 -0.0015 -0.0001 -0.0008 0.0037
3 -0.0004 0.0001 0.0012 0.0012 -0.0008 0.0004 -0.0080 -0.0155
4 0.0010 0.0006 -0.0027 -0.0034 -0.0000 0.0011 -0.1785 0.1157
5 0.0003 -0.0001 -0.0028 -0.0021 0.0008 0.0011 0.1156 -0.1409
6 -0.0008 -0.0004 -0.0023 0.0004 -0.0011 -0.0014 -0.0793 0.0802
7 0.0135 0.0089 -0.0076 -0.0327 0.0170 0.0048 0.0122 0.0238
8 0.0012 -0.0072 0.0038 0.0354 0.0039 -0.0077 -0.0035 -0.0076
9 0.0010 -0.0014 0.0098 0.0040 -0.0023 -0.0062 0.0058 0.0060
10 -0.0072 -0.0008 0.0055 0.0026 -0.0104 0.0026 -0.0006 -0.0027
11 0.0054 0.0037 -0.0071 -0.0096 0.0060 0.0001 -0.0029 -0.0090
12 -0.0004 0.0001 -0.0017 0.0030 0.0007 0.0046 -0.0002 0.0028
13 -0.0422 0.0176 0.0202 -0.1396 0.0920 0.0235 -0.0008 -0.0026
14 0.0551 0.0211 -0.0089 0.0575 -0.2494 -0.0136 -0.0002 -0.0011
15 0.0112 -0.0072 0.0072 0.0267 -0.0205 -0.0680 -0.0003 -0.0002
16 -0.0313 -0.0118 0.0012 0.0403 -0.0161 -0.0095 0.0009 -0.0015
17 -0.0246 -0.0134 -0.0005 0.0137 -0.0592 -0.0058 0.0006 -0.0009
18 0.0066 0.0033 -0.0083 -0.0106 0.0055 0.0125 -0.0005 -0.0001
19 0.0511 0.0208 0.0000 -0.0349 0.0231 0.0039 -0.0006 0.0000
20 -0.0151 -0.0490 0.0135 0.0275 -0.0066 -0.0056 -0.0004 0.0011
21 -0.0142 -0.0059 0.0215 0.0134 -0.0115 -0.0098 0.0005 0.0002
22 -0.1503 -0.0977 0.0261 -0.0268 -0.0278 0.0121 0.0000 0.0007
23 -0.0307 -0.2502 0.0124 -0.0762 0.0195 0.0225 -0.0000 0.0001
24 0.0353 0.0378 -0.0759 0.0060 0.0112 0.0066 -0.0000 -0.0001
25 0.6381 -0.0386 -0.1428 -0.3243 -0.0371 0.0657 -0.0003 -0.0018
26 -0.0386 0.6549 0.0038 0.0213 -0.1210 -0.0086 -0.0000 -0.0013
27 -0.1428 0.0038 0.1622 0.0661 0.0070 -0.0773 0.0006 0.0003
28 -0.3243 0.0213 0.0661 0.6423 0.0464 -0.1305 -0.0007 -0.0001
29 -0.0371 -0.1210 0.0070 0.0464 0.6856 -0.0004 -0.0001 0.0007
30 0.0657 -0.0086 -0.0773 -0.1305 -0.0004 0.1606 0.0008 -0.0005
31 -0.0003 -0.0000 0.0006 -0.0007 -0.0001 0.0008 0.1889 -0.1209
32 -0.0018 -0.0013 0.0003 -0.0001 0.0007 -0.0005 -0.1209 0.1560
33 -0.0002 -0.0011 -0.0002 0.0000 0.0015 0.0004 0.0894 -0.0763
34 0.0004 -0.0001 0.0002 -0.0004 0.0000 0.0002 -0.0124 0.0038
35 0.0008 0.0006 0.0003 0.0006 -0.0008 -0.0003 0.0127 -0.0031
36 -0.0008 -0.0011 0.0000 -0.0011 0.0012 0.0006 -0.0103 0.0047
37 -0.0010 -0.0007 -0.0008 -0.0004 -0.0026 0.0018 -0.0000 0.0001
38 -0.0001 0.0005 0.0007 -0.0057 -0.0030 0.0005 0.0000 0.0001
39 0.0022 0.0021 -0.0038 -0.0017 0.0006 0.0060 0.0001 0.0002
40 -0.0147 0.0003 0.0078 0.0027 -0.0038 0.0020 -0.0001 -0.0000
41 -0.0291 0.0015 0.0103 -0.0015 -0.0042 0.0008 -0.0001 0.0002
42 0.0062 -0.0027 0.0048 0.0030 0.0028 0.0058 -0.0003 -0.0001
43 -0.1239 0.1079 0.0246 -0.0145 0.0293 0.0044 -0.0002 0.0001
44 0.1127 -0.2413 -0.0316 -0.0022 0.0034 0.0008 0.0001 -0.0001
45 0.0259 -0.0292 -0.0409 0.0044 -0.0086 0.0006 0.0001 -0.0001
46 -0.0090 -0.0297 0.0018 -0.1123 -0.1082 0.0152 -0.0011 0.0003
47 0.0014 0.0011 -0.0009 -0.1077 -0.2736 0.0191 -0.0003 0.0008
48 0.0051 0.0093 0.0031 0.0147 0.0162 -0.0333 0.0013 -0.0005
33 34 35 36 37 38 39 40
1 -0.0160 0.0070 0.0036 0.0039 0.0002 -0.0002 0.0003 -0.0002
2 0.0006 -0.0099 -0.0087 -0.0123 0.0003 -0.0000 0.0005 -0.0003
3 -0.0146 -0.0157 -0.0151 -0.0172 0.0001 -0.0001 0.0003 -0.0003
4 -0.0766 -0.2005 0.0610 0.1313 0.0001 0.0001 -0.0013 0.0006
5 0.0799 0.0614 -0.0640 -0.0382 -0.0002 0.0004 -0.0012 0.0006
6 -0.1027 0.1328 -0.0404 -0.1528 0.0002 0.0001 -0.0004 0.0006
7 -0.0118 -0.0115 -0.0217 0.0160 -0.0025 0.0055 -0.0040 0.0013
8 0.0035 0.0036 0.0063 -0.0047 0.0004 -0.0037 0.0032 -0.0010
9 -0.0017 0.0080 0.0188 -0.0078 -0.0006 -0.0002 -0.0018 -0.0011
10 0.0011 0.0026 0.0001 -0.0024 -0.0000 -0.0006 0.0011 -0.0013
11 0.0038 0.0008 0.0021 -0.0019 -0.0017 0.0042 -0.0024 0.0014
12 -0.0006 -0.0023 -0.0021 0.0026 0.0001 -0.0002 0.0003 0.0001
13 0.0005 -0.0003 0.0004 -0.0007 0.0115 0.0126 0.0067 -0.0010
14 -0.0002 -0.0026 -0.0039 0.0027 -0.0110 -0.0256 0.0028 -0.0005
15 0.0008 0.0006 0.0001 0.0000 -0.0033 -0.0068 0.0053 -0.0011
16 -0.0013 -0.0005 -0.0001 -0.0010 -0.1178 0.1043 0.0292 0.0006
17 -0.0011 0.0009 0.0018 -0.0018 0.1093 -0.2324 -0.0598 0.0045
18 0.0006 0.0002 -0.0003 0.0001 0.0373 -0.0529 -0.0556 0.0040
19 0.0004 -0.0005 -0.0008 0.0006 -0.0156 -0.0004 0.0132 -0.0124
20 0.0013 -0.0006 -0.0014 0.0017 0.0224 0.0070 0.0015 0.0053
21 -0.0002 -0.0000 0.0003 -0.0001 0.0067 0.0016 -0.0047 0.0036
22 -0.0001 0.0002 0.0002 0.0003 -0.0054 -0.0004 0.0008 -0.2645
23 -0.0009 -0.0002 0.0005 -0.0005 -0.0002 0.0037 -0.0053 -0.0064
24 -0.0000 -0.0000 -0.0000 -0.0000 0.0050 -0.0008 0.0092 0.0850
25 -0.0002 0.0004 0.0008 -0.0008 -0.0010 -0.0001 0.0022 -0.0147
26 -0.0011 -0.0001 0.0006 -0.0011 -0.0007 0.0005 0.0021 0.0003
27 -0.0002 0.0002 0.0003 0.0000 -0.0008 0.0007 -0.0038 0.0078
28 0.0000 -0.0004 0.0006 -0.0011 -0.0004 -0.0057 -0.0017 0.0027
29 0.0015 0.0000 -0.0008 0.0012 -0.0026 -0.0030 0.0006 -0.0038
30 0.0004 0.0002 -0.0003 0.0006 0.0018 0.0005 0.0060 0.0020
31 0.0894 -0.0124 0.0127 -0.0103 -0.0000 0.0000 0.0001 -0.0001
32 -0.0763 0.0038 -0.0031 0.0047 0.0001 0.0001 0.0002 -0.0000
33 0.1065 0.0132 -0.0106 0.0126 -0.0001 -0.0002 -0.0001 -0.0001
34 0.0132 0.2156 -0.0567 -0.1368 0.0001 -0.0001 0.0001 0.0000
35 -0.0106 -0.0567 0.0714 0.0495 0.0000 -0.0001 0.0001 -0.0001
36 0.0126 -0.1368 0.0495 0.1622 -0.0000 0.0001 0.0000 -0.0001
37 -0.0001 0.0001 0.0000 -0.0000 0.1309 -0.1166 -0.0464 -0.0006
38 -0.0002 -0.0001 -0.0001 0.0001 -0.1166 0.2512 0.0589 -0.0000
39 -0.0001 0.0001 0.0001 0.0000 -0.0464 0.0589 0.0447 0.0005
40 -0.0001 0.0000 -0.0001 -0.0001 -0.0006 -0.0000 0.0005 0.2901
41 -0.0001 0.0000 0.0000 -0.0001 0.0006 0.0007 -0.0002 0.0002
42 0.0001 -0.0000 -0.0001 -0.0001 0.0001 0.0001 0.0006 -0.0999
43 -0.0002 0.0002 -0.0002 -0.0003 0.0010 -0.0014 -0.0010 0.0015
44 0.0001 0.0001 0.0000 0.0000 0.0005 -0.0005 -0.0007 0.0000
45 0.0001 -0.0001 0.0001 0.0001 -0.0008 0.0005 -0.0015 -0.0017
46 0.0008 -0.0002 0.0003 -0.0000 0.0005 0.0006 0.0002 -0.0010
47 -0.0008 -0.0002 0.0003 -0.0004 -0.0008 -0.0015 -0.0002 0.0002
48 -0.0008 -0.0003 -0.0001 -0.0001 0.0004 -0.0007 0.0014 -0.0003
41 42 43 44 45 46 47 48
1 0.0001 -0.0002 -0.0001 0.0001 -0.0000 -0.0008 -0.0002 0.0002
2 0.0001 -0.0004 -0.0003 0.0001 -0.0000 -0.0002 0.0004 -0.0001
3 0.0001 -0.0004 -0.0000 0.0002 -0.0001 -0.0001 0.0006 -0.0006
4 0.0001 0.0013 0.0004 -0.0004 0.0000 -0.0015 0.0001 0.0014
5 -0.0002 0.0012 0.0008 -0.0002 0.0000 -0.0000 -0.0001 0.0008
6 -0.0001 0.0007 0.0001 -0.0003 -0.0000 0.0017 0.0003 0.0011
7 0.0001 0.0023 0.0010 -0.0017 0.0004 0.0004 -0.0032 0.0003
8 0.0001 -0.0019 0.0029 0.0010 -0.0011 -0.0001 0.0003 -0.0011
9 0.0001 -0.0028 -0.0003 -0.0000 0.0018 -0.0011 0.0013 -0.0035
10 0.0001 -0.0016 0.0002 0.0010 -0.0006 -0.0004 0.0018 -0.0013
11 0.0001 0.0024 -0.0016 -0.0010 0.0010 0.0006 -0.0008 0.0019
12 0.0000 0.0003 -0.0000 0.0002 -0.0008 0.0001 -0.0003 0.0004
13 0.0005 -0.0043 -0.0047 0.0006 0.0029 0.0115 -0.0146 -0.0050
14 -0.0019 -0.0023 -0.0011 0.0039 -0.0002 0.0123 -0.0185 -0.0039
15 0.0005 -0.0016 0.0037 0.0002 0.0073 -0.0023 0.0033 0.0008
16 0.0043 0.0052 -0.0010 -0.0019 0.0011 0.0006 0.0047 0.0045
17 -0.0035 0.0036 -0.0015 -0.0006 -0.0001 0.0040 -0.0029 0.0013
18 -0.0017 0.0082 0.0008 0.0008 -0.0004 0.0014 -0.0015 0.0047
19 0.0267 0.0017 -0.0013 -0.0048 0.0028 -0.0013 0.0006 -0.0033
20 -0.0013 -0.0137 0.0000 -0.0043 0.0012 -0.0007 0.0012 -0.0020
21 -0.0101 -0.0016 0.0019 0.0021 0.0045 -0.0005 0.0000 -0.0028
22 -0.0011 0.0868 0.0100 0.0187 -0.0039 -0.0050 -0.0006 0.0040
23 -0.0545 0.0107 -0.0107 -0.0191 0.0021 0.0030 0.0019 0.0004
24 0.0005 -0.0717 -0.0018 -0.0057 0.0042 0.0033 -0.0002 0.0069
25 -0.0291 0.0062 -0.1239 0.1127 0.0259 -0.0090 0.0014 0.0051
26 0.0015 -0.0027 0.1079 -0.2413 -0.0292 -0.0297 0.0011 0.0093
27 0.0103 0.0048 0.0246 -0.0316 -0.0409 0.0018 -0.0009 0.0031
28 -0.0015 0.0030 -0.0145 -0.0022 0.0044 -0.1123 -0.1077 0.0147
29 -0.0042 0.0028 0.0293 0.0034 -0.0086 -0.1082 -0.2736 0.0162
30 0.0008 0.0058 0.0044 0.0008 0.0006 0.0152 0.0191 -0.0333
31 -0.0001 -0.0003 -0.0002 0.0001 0.0001 -0.0011 -0.0003 0.0013
32 0.0002 -0.0001 0.0001 -0.0001 -0.0001 0.0003 0.0008 -0.0005
33 -0.0001 0.0001 -0.0002 0.0001 0.0001 0.0008 -0.0008 -0.0008
34 0.0000 -0.0000 0.0002 0.0001 -0.0001 -0.0002 -0.0002 -0.0003
35 0.0000 -0.0001 -0.0002 0.0000 0.0001 0.0003 0.0003 -0.0001
36 -0.0001 -0.0001 -0.0003 0.0000 0.0001 -0.0000 -0.0004 -0.0001
37 0.0006 0.0001 0.0010 0.0005 -0.0008 0.0005 -0.0008 0.0004
38 0.0007 0.0001 -0.0014 -0.0005 0.0005 0.0006 -0.0015 -0.0007
39 -0.0002 0.0006 -0.0010 -0.0007 -0.0015 0.0002 -0.0002 0.0014
40 0.0002 -0.0999 0.0015 0.0000 -0.0017 -0.0010 0.0002 -0.0003
41 0.0612 0.0001 0.0006 0.0009 -0.0003 -0.0016 -0.0002 0.0000
42 0.0001 0.0606 -0.0015 0.0000 -0.0025 0.0006 0.0001 -0.0001
43 0.0006 -0.0015 0.1305 -0.1237 -0.0291 0.0009 -0.0005 -0.0014
44 0.0009 0.0000 -0.1237 0.2572 0.0341 0.0004 0.0011 -0.0003
45 -0.0003 -0.0025 -0.0291 0.0341 0.0318 -0.0012 0.0004 -0.0042
46 -0.0016 0.0006 0.0009 0.0004 -0.0012 0.1186 0.1192 -0.0201
47 -0.0002 0.0001 -0.0005 0.0011 0.0004 0.1192 0.2904 -0.0210
48 0.0000 -0.0001 -0.0014 -0.0003 -0.0042 -0.0201 -0.0210 0.0269
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.4858 [ -2.3333]
d_dipole_x/ = -0.3555 [ -1.7075]
d_dipole_x/ = -0.2688 [ -1.2913]
d_dipole_x/ = 0.4866 [ 2.3372]
d_dipole_x/ = 0.4097 [ 1.9676]
d_dipole_x/ = 0.3838 [ 1.8436]
d_dipole_x/ = 2.1578 [ 10.3643]
d_dipole_x/ = -0.7843 [ -3.7671]
d_dipole_x/ = -0.4835 [ -2.3222]
d_dipole_x/ = -1.5103 [ -7.2542]
d_dipole_x/ = 1.0879 [ 5.2255]
d_dipole_x/ = 0.1413 [ 0.6785]
d_dipole_x/ = -1.4640 [ -7.0318]
d_dipole_x/ = -0.3633 [ -1.7452]
d_dipole_x/ = 0.2650 [ 1.2728]
d_dipole_x/ = 0.5027 [ 2.4145]
d_dipole_x/ = 0.5135 [ 2.4663]
d_dipole_x/ = -0.3104 [ -1.4911]
d_dipole_x/ = -1.0160 [ -4.8800]
d_dipole_x/ = -0.3868 [ -1.8578]
d_dipole_x/ = 0.1807 [ 0.8681]
d_dipole_x/ = 0.5036 [ 2.4187]
d_dipole_x/ = 0.1537 [ 0.7385]
d_dipole_x/ = -0.1569 [ -0.7534]
d_dipole_x/ = -0.1733 [ -0.8326]
d_dipole_x/ = -0.2511 [ -1.2062]
d_dipole_x/ = 0.3720 [ 1.7869]
d_dipole_x/ = 0.4091 [ 1.9650]
d_dipole_x/ = -0.1832 [ -0.8802]
d_dipole_x/ = 0.0332 [ 0.1596]
d_dipole_x/ = -0.0206 [ -0.0990]
d_dipole_x/ = -0.0208 [ -0.1001]
d_dipole_x/ = -0.0652 [ -0.3133]
d_dipole_x/ = -0.0744 [ -0.3575]
d_dipole_x/ = -0.0161 [ -0.0773]
d_dipole_x/ = 0.0691 [ 0.3319]
d_dipole_x/ = 0.0371 [ 0.1780]
d_dipole_x/ = 0.0727 [ 0.3493]
d_dipole_x/ = 0.2164 [ 1.0396]
d_dipole_x/ = -0.3399 [ -1.6326]
d_dipole_x/ = 0.0481 [ 0.2310]
d_dipole_x/ = -0.0495 [ -0.2378]
d_dipole_x/ = 0.0021 [ 0.0100]
d_dipole_x/ = 0.1967 [ 0.9447]
d_dipole_x/ = 0.0119 [ 0.0570]
d_dipole_x/ = 0.0056 [ 0.0268]
d_dipole_x/ = -0.0576 [ -0.2766]
d_dipole_x/ = -0.0794 [ -0.3814]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.2590 [ -1.2441]
d_dipole_y/ = -0.4953 [ -2.3790]
d_dipole_y/ = -0.2468 [ -1.1852]
d_dipole_y/ = 0.1713 [ 0.8229]
d_dipole_y/ = 0.3171 [ 1.5231]
d_dipole_y/ = 0.4809 [ 2.3101]
d_dipole_y/ = 0.0948 [ 0.4552]
d_dipole_y/ = 0.7039 [ 3.3812]
d_dipole_y/ = -0.3181 [ -1.5280]
d_dipole_y/ = 0.1179 [ 0.5661]
d_dipole_y/ = -0.6510 [ -3.1267]
d_dipole_y/ = 0.0452 [ 0.2172]
d_dipole_y/ = -0.2863 [ -1.3753]
d_dipole_y/ = -0.0845 [ -0.4060]
d_dipole_y/ = -0.1168 [ -0.5610]
d_dipole_y/ = -0.0567 [ -0.2724]
d_dipole_y/ = 0.1939 [ 0.9314]
d_dipole_y/ = 0.0959 [ 0.4606]
d_dipole_y/ = -0.0312 [ -0.1499]
d_dipole_y/ = -0.7822 [ -3.7571]
d_dipole_y/ = -0.1107 [ -0.5317]
d_dipole_y/ = 0.0565 [ 0.2712]
d_dipole_y/ = 0.2606 [ 1.2517]
d_dipole_y/ = 0.1213 [ 0.5828]
d_dipole_y/ = -0.1128 [ -0.5419]
d_dipole_y/ = 0.0552 [ 0.2652]
d_dipole_y/ = 0.2222 [ 1.0671]
d_dipole_y/ = 0.1199 [ 0.5760]
d_dipole_y/ = -0.1234 [ -0.5926]
d_dipole_y/ = -0.0329 [ -0.1579]
d_dipole_y/ = 0.0486 [ 0.2333]
d_dipole_y/ = -0.0035 [ -0.0168]
d_dipole_y/ = 0.0076 [ 0.0364]
d_dipole_y/ = -0.0620 [ -0.2980]
d_dipole_y/ = -0.0268 [ -0.1286]
d_dipole_y/ = -0.0184 [ -0.0885]
d_dipole_y/ = 0.1068 [ 0.5128]
d_dipole_y/ = -0.0789 [ -0.3789]
d_dipole_y/ = 0.0863 [ 0.4147]
d_dipole_y/ = 0.0810 [ 0.3892]
d_dipole_y/ = 0.0505 [ 0.2428]
d_dipole_y/ = -0.1455 [ -0.6991]
d_dipole_y/ = 0.0918 [ 0.4411]
d_dipole_y/ = -0.2670 [ -1.2824]
d_dipole_y/ = -0.0330 [ -0.1586]
d_dipole_y/ = -0.0968 [ -0.4651]
d_dipole_y/ = -0.0892 [ -0.4283]
d_dipole_y/ = -0.0385 [ -0.1851]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0544 [ -0.2612]
d_dipole_z/ = -0.0742 [ -0.3563]
d_dipole_z/ = -0.2928 [ -1.4064]
d_dipole_z/ = 0.1289 [ 0.6193]
d_dipole_z/ = 0.1909 [ 0.9171]
d_dipole_z/ = 0.2592 [ 1.2448]
d_dipole_z/ = -0.4285 [ -2.0584]
d_dipole_z/ = 0.0306 [ 0.1468]
d_dipole_z/ = 0.1774 [ 0.8523]
d_dipole_z/ = 0.2105 [ 1.0111]
d_dipole_z/ = -0.1692 [ -0.8127]
d_dipole_z/ = -0.3547 [ -1.7038]
d_dipole_z/ = 0.3318 [ 1.5937]
d_dipole_z/ = 0.0997 [ 0.4791]
d_dipole_z/ = -0.0496 [ -0.2381]
d_dipole_z/ = -0.1815 [ -0.8718]
d_dipole_z/ = -0.0743 [ -0.3568]
d_dipole_z/ = 0.0323 [ 0.1551]
d_dipole_z/ = 0.1274 [ 0.6121]
d_dipole_z/ = 0.0656 [ 0.3151]
d_dipole_z/ = -0.6417 [ -3.0823]
d_dipole_z/ = -0.2197 [ -1.0551]
d_dipole_z/ = 0.0073 [ 0.0351]
d_dipole_z/ = -0.0476 [ -0.2284]
d_dipole_z/ = -0.0077 [ -0.0370]
d_dipole_z/ = 0.0443 [ 0.2128]
d_dipole_z/ = -0.2046 [ -0.9825]
d_dipole_z/ = -0.0995 [ -0.4779]
d_dipole_z/ = 0.0358 [ 0.1720]
d_dipole_z/ = -0.2024 [ -0.9720]
d_dipole_z/ = -0.0819 [ -0.3934]
d_dipole_z/ = -0.0178 [ -0.0854]
d_dipole_z/ = -0.0039 [ -0.0188]
d_dipole_z/ = 0.0485 [ 0.2331]
d_dipole_z/ = -0.0675 [ -0.3241]
d_dipole_z/ = -0.0510 [ -0.2451]
d_dipole_z/ = 0.0344 [ 0.1655]
d_dipole_z/ = -0.0415 [ -0.1991]
d_dipole_z/ = -0.0053 [ -0.0253]
d_dipole_z/ = 0.1334 [ 0.6407]
d_dipole_z/ = -0.0188 [ -0.0903]
d_dipole_z/ = 0.0613 [ 0.2943]
d_dipole_z/ = 0.0249 [ 0.1198]
d_dipole_z/ = -0.0534 [ -0.2563]
d_dipole_z/ = 0.1158 [ 0.5560]
d_dipole_z/ = 0.0316 [ 0.1518]
d_dipole_z/ = 0.0095 [ 0.0455]
d_dipole_z/ = 0.1283 [ 0.6161]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-107312.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-107312.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-107312.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
--------------------------------------------------------------------------
Cl 1 -4.5151061D+00 -3.4052140D+00 -3.4671067D-01 3.4968850D+01
C 2 -2.9910932D+00 -1.3851184D+00 2.0259223D+00 1.2000000D+01
C 3 -1.8740048D+00 1.0169205D+00 8.2912608D-01 1.2000000D+01
O 4 -3.2781522D+00 2.8572841D+00 7.1356864D-01 1.5994910D+01
C 5 7.9019260D-01 1.0160025D+00 8.6626241D-02 1.2000000D+01
C 6 2.0994548D+00 3.3399827D+00 -1.5116651D-01 1.2000000D+01
C 7 4.6335721D+00 3.5732672D+00 -9.0839906D-01 1.2000000D+01
C 8 5.8259202D+00 1.2293966D+00 -1.3181396D+00 1.2000000D+01
C 9 4.6758483D+00 -1.1269171D+00 -9.0685242D-01 1.2000000D+01
C 10 2.1477661D+00 -1.2510438D+00 -2.4497162D-01 1.2000000D+01
H 11 -1.6057111D+00 -2.5713048D+00 2.9546823D+00 1.0078250D+00
H 12 -4.4889084D+00 -8.3804943D-01 3.3115116D+00 1.0078250D+00
H 13 1.0206565D+00 5.0113215D+00 3.5920732D-01 1.0078250D+00
H 14 7.7569718D+00 1.1919657D+00 -2.0412887D+00 1.0078250D+00
H 15 5.7301745D+00 -2.8670245D+00 -1.1958207D+00 1.0078250D+00
H 16 1.2248005D+00 -3.0685904D+00 -8.5954707D-02 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.40859D+00
2 1.03802D+00 1.97174D+00
3 1.29656D+00 1.69863D+00 2.73304D+00
4 -2.06801D+00 -7.10581D-01 -9.83415D-01 4.39500D+01
5 -6.89467D-01 -2.36614D+00 -1.18281D+00 -1.17782D+01 3.38830D+01
6 -1.22109D+00 -1.60427D+00 -3.31417D+00 -5.49920D+00 -5.59416D+00 3.32917D+01
7 -2.50265D-01 -3.47551D-01 -2.71712D-02 -9.37211D+00 -3.07681D+00 2.54448D+00 5.21144D+01
8 -4.02446D-01 -7.80612D-01 -2.11785D-01 -1.77711D+00 -7.42705D+00 2.42791D+00 -1.61702D+01 5.38533D+01
9 -5.89157D-01 -1.05091D+00 9.95367D-02 1.89732D+00 1.89562D+00 -7.57789D+00 -6.08554D+00 -5.20316D+00 2.13681D+01
10 2.40612D-02 -7.60856D-02 -4.07245D-02 1.41289D+00 1.12330D+00 -1.81278D-01 -2.05073D+01 1.79293D+01 -4.58085D-01 1.99054D+01
11 2.59000D-02 6.60970D-02 6.02375D-02 1.60665D+00 -4.86054D+00 1.27723D+00 1.78814D+01 -3.08188D+01 2.16396D+00 -1.90658D+01
12 6.13760D-02 1.53163D-01 6.12810D-02 -4.73556D-01 1.51978D+00 6.59670D-01 -5.92074D-01 2.41724D+00 -5.27022D+00 2.92541D-01
13 -9.02074D-02 -1.05394D-01 -4.05087D-02 -2.67598D-01 -3.42363D-02 4.42073D-01 -1.47417D+01 -2.84151D+00 3.85201D+00 -3.92744D+00
14 -1.92052D-02 -2.44984D-02 -7.44236D-02 -1.93931D+00 2.91088D-01 1.31728D+00 -5.16030D-01 -9.21684D+00 2.04619D-01 3.15918D+00
15 1.04506D-01 1.04742D-01 7.17239D-03 1.11629D+00 5.74084D-01 6.70710D-01 2.86189D+00 9.82032D-01 -7.29941D+00 5.11502D-01
16 6.47881D-02 7.21917D-02 3.72596D-02 -5.59112D-01 -7.27506D-02 1.29564D-01 -2.90289D+00 -1.63122D+00 5.70245D-01 3.69705D-01
17 4.59833D-02 5.73916D-02 6.67807D-02 -5.77163D-02 -2.44536D-01 -3.96081D-01 -2.26078D+00 1.67381D+00 6.92335D-01 8.11889D-01
18 6.53931D-03 -2.23541D-03 -2.04659D-02 2.39736D-01 9.20770D-02 1.33204D-01 9.43879D-01 2.52507D-01 -9.52722D-03 -2.77746D-01
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----- ----- ----- ----- -----
41 6.06763D+01
42 1.25593D-01 6.01665D+01
43 6.07129D-01 -1.46809D+00 1.29480D+02
44 8.64796D-01 2.82745D-02 -1.22708D+02 2.55249D+02
45 -2.76272D-01 -2.43618D+00 -2.88843D+01 3.38369D+01 3.15714D+01
46 -1.56471D+00 6.32980D-01 8.45719D-01 4.19800D-01 -1.23220D+00 1.17687D+02
47 -1.67837D-01 9.34563D-02 -4.92503D-01 1.05262D+00 3.93047D-01 1.18281D+02 2.88184D+02
48 5.16236D-03 -1.04706D-01 -1.34240D+00 -2.78382D-01 -4.11970D+00 -1.99133D+01 -2.08433D+01 2.66507D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -43.36 -36.81 -27.40 23.50 25.90 33.45
1 -0.00007 0.04521 0.04312 -0.03911 -0.09945 -0.04439
2 -0.02709 0.01266 0.03049 0.08428 0.07215 -0.02075
3 0.01084 0.04228 0.03330 -0.07374 0.06162 0.10339
4 0.02906 0.07223 0.03690 -0.00948 -0.00333 0.00283
5 -0.04641 -0.02493 0.08149 0.02157 0.02669 0.01510
6 0.00805 0.05685 -0.00554 -0.03917 0.03789 0.04319
7 -0.01777 0.06820 0.02642 0.00625 0.00119 -0.01844
8 -0.02169 -0.01232 0.06556 0.03373 0.01866 -0.00153
9 0.01556 0.07936 -0.04869 0.00135 0.02656 -0.01089
10 -0.04060 0.06896 0.02001 0.01484 0.01331 -0.03488
11 -0.03736 -0.00853 0.05792 0.04146 0.02875 -0.01721
12 0.05072 0.11671 -0.08357 0.01933 0.04250 -0.06537
13 -0.02670 0.06086 0.02923 0.01004 -0.00784 -0.00939
14 0.01945 -0.00505 0.06152 0.03379 0.00032 0.00829
15 -0.01546 0.05328 -0.04401 0.01749 -0.00505 0.01921
16 -0.05460 0.05527 0.02704 0.02460 0.00296 -0.00919
17 0.03903 -0.00209 0.06062 0.03181 -0.00812 0.01318
18 0.02726 0.04691 -0.06939 0.08224 -0.02811 0.06072
19 -0.06454 0.04636 0.02970 0.03153 -0.00614 0.00125
20 0.08456 0.00435 0.05448 0.03464 -0.02441 0.02117
21 0.00971 0.01797 -0.06251 0.10884 -0.06398 0.10386
22 -0.04227 0.04394 0.03466 0.02131 -0.02584 0.01320
23 0.10747 0.00717 0.05221 0.03779 -0.03278 0.02929
24 -0.05497 -0.00523 -0.03128 0.06232 -0.07430 0.10007
25 -0.01293 0.05223 0.03583 0.00424 -0.03406 0.01076
26 0.08437 0.00445 0.05582 0.03418 -0.02499 0.02380
27 -0.10088 -0.00092 -0.01013 -0.00417 -0.05271 0.06161
28 -0.00629 0.06025 0.03441 -0.00133 -0.02600 0.00053
29 0.04138 -0.00202 0.05974 0.03356 -0.00861 0.01370
30 -0.08272 0.02805 -0.01433 -0.02600 -0.01818 0.02124
31 0.05968 0.07602 0.04491 -0.01597 0.00072 0.02079
32 -0.04595 -0.04170 0.10713 -0.00915 -0.00412 0.02860
33 -0.03644 0.02998 0.01509 -0.06905 -0.00766 0.03353
34 0.05038 0.08533 0.03628 0.00141 0.03898 0.02718
35 -0.07807 -0.03702 0.09583 0.00909 0.04104 0.03250
36 0.04650 0.07732 -0.01189 -0.02096 0.08136 0.06471
37 -0.06833 0.05858 0.02290 0.02998 0.01969 -0.01875
38 0.01418 -0.00466 0.06589 0.02514 -0.00038 0.00608
39 0.07883 0.06362 -0.09436 0.11433 -0.01816 0.06338
40 -0.04826 0.03573 0.03721 0.02663 -0.03572 0.02354
41 0.14689 0.01247 0.04785 0.04457 -0.04689 0.04075
42 -0.07168 -0.02697 -0.02367 0.07668 -0.10027 0.12736
43 0.00225 0.05179 0.03760 -0.00441 -0.04741 0.01689
44 0.10199 0.00745 0.05336 0.03452 -0.03150 0.02751
45 -0.15072 -0.02018 0.01088 -0.03765 -0.06258 0.06177
46 0.01335 0.06475 0.03620 -0.01396 -0.03450 -0.00012
47 0.02813 -0.00395 0.06024 0.03547 -0.00292 0.01109
48 -0.11674 0.03104 0.00255 -0.07536 -0.00158 -0.00839
7 8 9 10 11 12
Frequency 63.80 67.50 140.13 185.58 223.52 306.88
1 -0.05367 -0.04858 -0.01233 -0.05966 -0.02263 -0.00887
2 -0.01025 0.02688 -0.01727 -0.09327 -0.03662 -0.01016
3 -0.01080 -0.02859 0.00985 0.00004 -0.00670 -0.00557
4 0.05954 0.01045 0.02734 -0.07915 0.08160 -0.07582
5 -0.05671 -0.04717 -0.01098 0.02906 -0.04773 -0.00412
6 -0.04443 -0.00560 -0.02130 -0.06700 -0.05181 0.03318
7 0.04616 0.00353 -0.00133 0.01129 -0.00562 0.01279
8 -0.05834 -0.03109 0.00720 0.02548 0.03468 -0.01021
9 -0.06032 0.01964 -0.02044 -0.01907 -0.00396 0.06164
10 0.03388 -0.01546 0.01649 0.07659 -0.08046 -0.00256
11 -0.07101 -0.04610 0.02797 0.08150 -0.02336 -0.03537
12 -0.08748 0.01506 0.10996 0.04754 0.02053 -0.02041
13 0.05213 0.00729 -0.02285 0.02273 0.00824 0.04129
14 -0.04209 -0.00228 0.00047 0.00977 0.10240 0.01311
15 -0.04014 0.02739 -0.11391 0.01710 0.03005 0.08854
16 0.04377 -0.04521 -0.02151 0.02542 0.06786 0.00757
17 -0.03362 0.01761 -0.00149 0.01356 0.06967 0.01578
18 -0.00507 -0.06618 -0.11282 0.03017 -0.00004 -0.09296
19 0.04610 -0.04952 0.01712 0.01090 0.07748 0.05990
20 -0.01348 0.05056 -0.00003 0.02046 -0.01375 0.04234
21 0.00855 -0.07882 0.00880 -0.01249 -0.01695 0.02200
22 0.05558 0.00257 0.04180 0.01145 0.00908 0.02621
23 -0.00367 0.05875 -0.00767 0.02649 -0.05223 0.00183
24 -0.02217 0.01562 0.11291 -0.03914 -0.01741 0.05423
25 0.06308 0.05547 0.00794 0.03037 -0.05084 -0.03410
26 -0.01365 0.04883 -0.00574 0.02399 -0.01433 0.00769
27 -0.05899 0.10374 0.02671 0.00626 0.01176 -0.12281
28 0.06224 0.05816 -0.02188 0.03364 -0.04279 0.00196
29 -0.03251 0.01609 -0.00293 0.01589 0.07220 0.00630
30 -0.06430 0.10716 -0.08708 0.02359 0.04088 0.02823
31 0.07591 0.01324 0.05286 -0.12029 0.14184 -0.14577
32 -0.08428 -0.07973 -0.00544 0.04405 -0.04862 -0.01972
33 -0.10484 -0.05312 -0.05218 0.01454 -0.14815 0.12097
34 0.11282 0.03764 0.05161 -0.11135 0.13735 -0.12808
35 -0.05029 -0.06243 -0.02208 0.07802 -0.11408 0.04879
36 0.01568 0.03259 0.01140 -0.12613 0.04152 -0.05074
37 0.03424 -0.08516 -0.04869 0.03471 0.12070 -0.06289
38 -0.04396 0.01368 0.00144 0.00942 0.11139 0.03849
39 0.01056 -0.13703 -0.18188 0.06177 -0.02100 -0.31380
40 0.05709 0.00642 0.09724 -0.00849 0.00136 0.08670
41 0.01365 0.07490 -0.01552 0.03259 -0.10926 -0.02158
42 -0.01755 0.02468 0.26076 -0.09213 -0.03633 0.21279
43 0.06995 0.09520 0.01780 0.03704 -0.10801 -0.06689
44 -0.00550 0.06197 -0.00723 0.02679 -0.05040 0.00843
45 -0.08217 0.17059 0.06960 0.01424 0.01950 -0.24927
46 0.06793 0.10197 -0.03015 0.04090 -0.08355 -0.00089
47 -0.03820 -0.00013 -0.00145 0.01291 0.09679 0.01205
48 -0.09106 0.17318 -0.11797 0.04050 0.05916 0.08393
13 14 15 16 17 18
Frequency 369.32 411.63 483.51 547.78 606.49 635.73
1 -0.00146 0.00585 0.00120 -0.01841 -0.00454 -0.03106
2 0.00888 0.01026 -0.00787 -0.02792 -0.00682 -0.03749
3 -0.00334 0.00720 -0.00073 -0.03886 -0.00917 -0.04385
4 -0.09859 -0.00005 0.02125 0.00493 0.00557 0.09473
5 0.02203 0.01644 0.01444 -0.05037 -0.00542 0.13372
6 0.05213 -0.01783 -0.02562 0.15396 0.03480 0.07824
7 -0.03883 -0.03096 -0.08562 -0.02449 -0.00251 0.07280
8 -0.01963 0.00124 0.07527 0.01452 0.01919 0.06652
9 0.01376 -0.04664 0.02044 0.09012 0.01787 0.04107
10 -0.10462 -0.04327 -0.08859 0.05260 -0.01219 -0.06419
11 -0.06306 0.00167 0.08508 0.06147 0.00615 -0.02452
12 0.03926 0.04169 0.00098 -0.06355 -0.00774 0.00849
13 -0.01354 -0.02813 -0.01853 -0.05042 -0.00673 0.05159
14 0.01615 -0.01490 -0.05105 0.01852 -0.05565 -0.00178
15 -0.04082 -0.09018 0.08009 -0.04087 -0.04122 -0.01525
16 0.05815 -0.02240 -0.00048 -0.01575 0.09432 -0.01418
17 -0.00021 -0.01477 -0.08178 0.01194 -0.07486 0.02010
18 0.01916 -0.05452 0.01010 -0.03464 -0.00873 -0.00557
19 0.04908 0.04527 -0.01013 0.00806 0.10710 -0.02876
20 -0.02880 -0.01885 -0.02563 -0.04674 0.11661 0.01207
21 -0.04254 0.15948 -0.04041 0.04338 -0.01137 0.01408
22 0.08670 -0.00465 0.06935 0.03530 -0.02747 -0.04982
23 -0.00177 0.00130 0.01457 -0.00840 0.05541 -0.00166
24 -0.03093 -0.07756 0.02001 -0.03154 -0.02968 0.01365
25 0.06862 0.01980 0.04799 0.01570 -0.07456 0.02754
26 0.01867 -0.00221 0.01344 0.01843 0.06876 -0.05277
27 0.02877 -0.04204 -0.04843 0.01270 0.04511 0.00443
28 0.03372 0.05223 0.04765 0.00020 -0.07067 0.02632
29 0.03650 -0.00375 -0.03962 0.05501 -0.09006 -0.05242
30 -0.06166 0.09953 0.00845 -0.01607 0.01086 -0.01187
31 -0.18242 0.01098 0.17589 0.06055 0.01420 0.01010
32 0.01778 0.03592 0.06489 -0.08845 -0.01647 0.06685
33 0.17677 -0.01090 -0.19587 0.01987 0.00653 0.11485
34 -0.17279 0.00849 0.08840 0.00299 0.00498 0.01708
35 0.09942 0.02549 -0.16011 -0.20142 -0.03508 0.16508
36 -0.06791 -0.01235 0.12864 0.21705 0.04619 -0.03125
37 0.13062 -0.04832 -0.01162 0.04048 0.05070 -0.05480
38 0.01962 -0.01340 -0.06953 0.03228 -0.11358 -0.00679
39 0.11205 -0.11245 -0.04953 0.01345 0.03018 0.00101
40 0.07344 -0.04676 0.08587 0.01798 -0.01392 -0.06582
41 0.00008 0.03075 0.04161 0.01017 -0.08188 0.03395
42 -0.06427 -0.19261 0.06294 -0.07756 0.00988 -0.02897
43 0.05859 0.01976 0.03725 -0.01596 0.01802 0.06572
44 0.00003 -0.00258 0.01875 -0.01056 0.11568 -0.01902
45 0.09575 -0.04213 -0.13148 0.06419 0.10590 -0.04924
46 0.03571 0.11660 0.10683 0.02035 -0.00574 -0.02226
47 0.02983 -0.02065 -0.07846 0.04684 -0.11981 -0.03016
48 -0.10049 0.27805 -0.07148 0.01108 0.04046 -0.04067
19 20 21 22 23 24
Frequency 701.62 726.50 746.49 805.01 879.46 914.32
1 0.00710 0.00735 0.00299 -0.00489 0.00099 -0.00667
2 0.00693 0.00583 0.00328 -0.00621 -0.00090 0.00913
3 0.01202 0.01254 -0.00485 -0.02128 -0.00047 0.00296
4 -0.03537 -0.05002 -0.04102 0.02259 -0.01056 0.07467
5 -0.02902 -0.05410 -0.05500 0.04811 0.02360 -0.13896
6 -0.02929 -0.02708 0.07693 0.09620 -0.00323 0.03052
7 -0.01109 -0.00718 -0.05432 -0.07399 -0.00927 0.02228
8 0.01141 0.04519 -0.01426 -0.07143 -0.01962 0.06998
9 0.01948 0.05321 -0.08169 -0.15186 -0.00256 -0.07018
10 -0.01279 -0.02825 -0.00404 0.02155 0.00430 -0.03478
11 0.01232 0.02515 0.03462 0.00414 -0.00698 0.05857
12 -0.00416 -0.01781 0.01263 0.03613 0.00366 0.00088
13 0.04072 0.04151 0.02320 0.02025 -0.00127 0.02469
14 -0.00555 0.01349 0.00975 -0.00525 -0.00382 0.00805
15 0.08836 -0.01814 -0.07024 0.10107 0.02234 0.02442
16 -0.00730 -0.00211 0.03504 -0.00174 -0.01557 -0.00344
17 0.02514 0.05259 0.07173 0.00932 0.02262 -0.02476
18 -0.06576 0.01642 0.04221 0.01624 -0.08659 -0.00382
19 0.03432 0.00668 0.01511 0.01749 0.00416 -0.02330
20 0.02206 0.05746 0.06497 0.01562 0.00302 -0.02983
21 0.07384 0.00828 -0.05396 0.00818 0.03512 0.01293
22 -0.04693 -0.06527 -0.04675 -0.00258 -0.02901 0.00528
23 -0.00491 -0.01879 -0.00966 -0.01207 -0.00701 0.01264
24 -0.05411 -0.02636 0.06264 -0.04009 -0.07644 -0.01881
25 0.05154 0.04302 0.02968 -0.00358 0.00572 -0.00496
26 -0.02456 -0.09135 -0.07166 0.00042 -0.00077 0.01492
27 0.10675 -0.04047 -0.01074 -0.01359 -0.00939 -0.01552
28 -0.00566 0.02706 0.04694 -0.01600 0.01965 -0.00218
29 -0.02551 -0.03829 -0.04229 0.01338 -0.00792 -0.01632
30 -0.07983 -0.06798 0.07159 -0.04555 0.07992 0.01500
31 -0.00001 -0.01160 0.02489 0.11774 0.03685 -0.18584
32 -0.01551 -0.04541 -0.03115 0.10390 0.03089 -0.12772
33 -0.06285 -0.07232 0.01182 0.02323 -0.06503 0.44677
34 -0.01359 -0.01849 -0.01117 0.06387 0.01624 -0.14142
35 -0.07357 -0.13290 -0.10073 0.06334 -0.00412 0.09266
36 0.01701 0.04601 0.13415 0.13688 0.04002 -0.31963
37 -0.09421 -0.00927 -0.00278 -0.06203 0.17076 -0.01766
38 0.03489 0.03002 0.06116 0.03100 -0.01658 -0.02615
39 -0.28079 0.08639 0.00614 -0.18268 0.43530 -0.03160
40 -0.14061 0.04701 -0.09803 0.06169 0.16066 0.03946
41 -0.00636 0.02290 -0.01321 -0.02213 -0.00748 0.03943
42 -0.30452 0.26926 -0.07380 0.13076 0.43386 0.07275
43 0.04156 0.21432 0.00915 0.05739 0.04752 0.04648
44 -0.00102 -0.05618 -0.02485 -0.01216 0.00933 0.02261
45 -0.07091 0.37906 -0.35929 0.28060 0.08031 0.11771
46 -0.08529 0.06678 -0.07495 0.02092 -0.11255 -0.05332
47 -0.01246 -0.02114 -0.00626 0.01002 0.00597 -0.00114
48 -0.36440 0.35538 -0.18578 0.12536 -0.48141 -0.11256
25 26 27 28 29 30
Frequency 930.06 958.14 995.67 1006.32 1034.68 1120.03
1 0.00005 0.00261 -0.00613 -0.00025 0.00736 -0.00251
2 0.00199 -0.00073 0.00222 0.00045 -0.00295 0.00152
3 -0.00068 0.00122 -0.00009 0.00067 0.00014 -0.00049
4 0.00627 -0.02770 0.07371 0.00196 -0.06138 0.00320
5 -0.01307 0.01006 0.00801 0.00069 -0.00966 0.00693
6 0.01032 -0.00126 -0.02709 -0.00711 0.03136 -0.01000
7 -0.01469 0.01427 -0.05484 0.00487 0.06824 -0.02508
8 -0.01339 0.00243 -0.04952 -0.00187 0.06175 -0.02546
9 -0.04024 0.00439 0.04710 0.00720 -0.05966 0.01507
10 -0.00650 -0.00073 0.01921 0.00192 -0.01760 0.01568
11 0.01366 -0.00838 0.01092 -0.00087 -0.00949 -0.01183
12 0.00673 0.00098 -0.01131 -0.00139 0.01119 -0.00108
13 0.01476 0.01850 -0.09421 -0.00134 0.07164 -0.00565
14 -0.00641 0.00174 -0.01469 -0.00189 0.00640 0.03711
15 0.06669 -0.00298 0.02153 -0.01280 -0.00073 -0.00589
16 -0.00050 0.00296 -0.05042 -0.05482 -0.04539 0.08577
17 0.03944 0.04415 0.01986 0.14416 -0.03849 -0.02783
18 -0.11934 -0.00885 -0.00168 0.04384 -0.01118 -0.01228
19 -0.00023 -0.00665 0.04278 -0.00187 -0.03486 -0.04422
20 -0.02312 -0.03495 0.12604 -0.04230 0.05011 -0.04812
21 0.00706 -0.00233 -0.01002 0.00048 0.01352 0.01166
22 0.00211 0.03802 0.08869 0.10057 0.10914 0.00228
23 0.02077 0.02109 -0.00134 -0.00549 0.02872 0.09506
24 0.06988 0.07165 -0.00239 -0.06293 -0.03221 -0.01389
25 -0.00509 -0.04301 0.02710 -0.01060 -0.01385 0.04568
26 0.00851 0.01822 -0.10328 0.04879 -0.05050 -0.05634
27 0.00828 -0.10167 -0.01699 0.03168 0.01696 -0.00108
28 -0.01545 -0.00460 -0.02029 -0.05623 -0.04741 -0.08091
29 -0.04046 -0.05258 -0.00371 -0.14437 0.00273 -0.03442
30 -0.05212 0.05143 0.01315 0.00333 0.01092 0.02180
31 -0.00203 0.00837 0.02374 0.00490 -0.08601 0.09945
32 0.00445 -0.01800 0.10140 0.01371 -0.20185 0.15927
33 0.04595 -0.09226 0.16684 0.00507 -0.17938 0.04467
34 -0.00151 0.01981 -0.06751 -0.00746 0.09925 -0.04436
35 0.00187 -0.03988 0.07071 -0.02038 -0.00020 -0.08535
36 -0.00455 0.07651 -0.22431 -0.00861 0.21968 -0.02836
37 0.26345 0.01086 -0.05603 -0.05300 -0.14271 0.20378
38 0.01084 0.06229 -0.01513 0.18531 -0.15165 0.08694
39 0.53563 -0.05261 0.10792 -0.08097 0.14623 -0.15541
40 -0.12127 -0.13510 0.02582 0.16693 0.09665 0.03610
41 0.02224 0.02954 0.02433 -0.04351 0.12629 0.47185
42 -0.25996 -0.38962 -0.17709 0.11673 -0.07041 0.06276
43 0.03032 0.18532 -0.09966 0.01965 -0.26631 0.13039
44 0.05860 0.04437 -0.20596 0.09116 -0.20991 0.00127
45 -0.15365 0.56162 0.10141 -0.15951 0.01437 -0.06721
46 0.09343 -0.07931 -0.05497 0.04215 -0.19936 -0.36354
47 -0.06103 -0.04700 0.00134 -0.19135 0.08860 0.11286
48 0.32723 -0.28651 -0.05023 0.07146 0.06672 0.11204
31 32 33 34 35 36
Frequency 1146.68 1189.39 1259.79 1284.21 1295.75 1343.06
1 0.00992 0.00058 0.00152 -0.00229 -0.00142 -0.00004
2 -0.00608 -0.00086 0.00299 0.00054 -0.00001 -0.00000
3 -0.00104 -0.00078 0.01219 -0.00289 -0.00325 -0.00004
4 0.01080 0.00588 0.03948 -0.04755 -0.03238 -0.00422
5 0.00229 0.00052 0.08204 -0.02799 -0.03127 -0.00271
6 -0.00047 -0.00535 0.02027 0.01756 0.00320 0.00393
7 0.00862 -0.01223 0.02760 0.09143 0.06818 0.01017
8 -0.00398 -0.00631 0.01458 0.07714 0.05811 0.00945
9 -0.00384 0.00908 -0.05049 -0.05247 -0.02614 -0.00726
10 -0.00094 -0.00044 0.00765 0.02257 -0.00166 0.00394
11 0.01704 0.00425 -0.01604 -0.04881 -0.02141 -0.00779
12 -0.00439 -0.00175 0.00803 0.00838 0.00529 0.00126
13 -0.10697 0.01575 -0.04885 -0.10673 -0.06039 -0.02282
14 0.00775 0.00587 -0.01754 0.09052 -0.07744 0.00652
15 0.02861 -0.00409 0.01993 0.03409 0.01205 0.00839
16 0.01582 -0.04899 0.00382 -0.08433 0.06620 0.06179
17 0.00268 -0.02583 0.00002 -0.05277 0.01466 0.03847
18 0.00377 0.00672 0.00179 0.01715 -0.01303 -0.01612
19 0.01678 0.01809 -0.00312 0.08377 -0.11487 0.01018
20 -0.00099 0.01393 0.01677 -0.01412 0.08221 -0.00361
21 -0.00457 -0.00546 0.00081 -0.02255 0.03576 -0.00800
22 -0.01856 0.02594 -0.00078 -0.01007 0.02369 -0.00554
23 0.01660 -0.04380 -0.01135 0.04244 -0.08327 -0.08910
24 0.00086 0.00123 0.00016 0.00165 -0.00144 0.00570
25 0.02992 0.04807 0.01945 -0.00561 0.06577 0.03135
26 -0.02769 0.02069 -0.00589 -0.04884 0.02390 0.01238
27 -0.00711 -0.01500 -0.00748 0.00417 -0.02264 -0.00963
28 -0.00932 -0.04611 -0.01490 0.01134 -0.05625 -0.08326
29 -0.01435 0.02025 0.01065 -0.01918 0.02746 0.03201
30 0.00084 0.01373 0.00287 -0.00309 0.01375 0.02079
31 -0.32330 -0.01311 -0.23456 0.17841 0.13107 0.01262
32 -0.49908 -0.01957 -0.38642 0.24477 0.20013 0.00603
33 -0.16283 -0.00531 -0.18423 0.04909 0.07022 -0.01065
34 0.29671 0.04769 -0.37111 -0.02142 0.05204 -0.01104
35 0.46918 0.06420 -0.58975 -0.08239 0.02725 0.00242
36 0.14931 0.01895 -0.19075 0.06986 0.07971 -0.00628
37 0.15567 -0.18786 0.08516 0.04232 0.27428 -0.45756
38 0.12272 -0.13632 0.06352 0.03052 0.17070 -0.32639
39 -0.09650 0.10472 -0.03845 0.01015 -0.09954 0.13265
40 -0.00324 0.00197 0.00340 -0.00545 0.00819 -0.01174
41 0.09359 -0.31752 -0.02994 0.00997 -0.18794 0.47079
42 0.03645 -0.05721 0.01142 0.00270 -0.03568 -0.00500
43 0.13524 0.51640 0.08570 0.19134 0.02836 0.15189
44 0.03999 0.32581 0.03774 0.07977 -0.00490 0.09188
45 -0.03329 -0.12953 -0.02085 -0.05431 0.00261 -0.03775
46 0.04703 -0.45243 0.00094 0.13461 0.05185 0.28429
47 -0.04930 0.24002 0.00293 -0.08996 -0.03088 -0.16686
48 -0.01142 0.11788 0.01420 -0.04722 0.00081 -0.06751
37 38 39 40 41 42
Frequency 1386.35 1454.14 1475.04 1514.82 1582.31 1673.54
1 0.00056 0.00039 -0.00134 -0.00024 -0.00022 -0.00008
2 0.00009 0.00028 -0.00162 0.00017 -0.00046 0.00066
3 0.00092 0.00112 -0.00327 -0.00012 -0.00031 0.00016
4 0.00686 0.00180 0.01606 -0.00396 0.00656 -0.01619
5 0.00817 -0.01054 0.04021 -0.00086 0.00139 0.00305
6 0.00785 0.02434 -0.06945 -0.00483 -0.00456 0.00249
7 -0.05131 -0.02714 -0.02238 0.03040 -0.02897 0.14650
8 -0.02983 -0.00030 -0.00821 -0.02656 0.01797 -0.16719
9 0.01388 0.01105 0.00096 0.00227 0.00589 0.00164
10 0.01608 0.00055 0.00635 -0.02454 0.00473 -0.08509
11 -0.00352 0.00288 -0.00439 0.02591 -0.00817 0.11180
12 -0.00242 -0.00144 0.00058 -0.00100 0.00055 -0.00764
13 0.04002 0.08047 0.02326 0.01588 0.08707 -0.00505
14 0.16922 0.01348 0.02865 -0.08731 -0.06075 0.03444
15 -0.01169 -0.02444 -0.00645 -0.00260 -0.02317 -0.00060
16 0.04326 -0.09382 -0.02909 0.02739 -0.06423 -0.02016
17 -0.06652 -0.06181 -0.02980 0.03214 -0.00241 -0.02293
18 -0.01702 0.01980 0.00543 -0.00308 0.01723 0.00653
19 -0.10291 0.01888 0.00100 -0.03046 0.05649 0.01517
20 0.03483 0.05895 0.02757 -0.00042 -0.04124 0.00602
21 0.03371 -0.00445 0.00024 0.00991 -0.01893 -0.00431
22 0.03794 0.01689 0.00660 0.05862 -0.03076 -0.01197
23 0.01172 -0.11201 -0.04700 0.05655 0.08112 -0.00751
24 -0.01161 0.00025 -0.00010 -0.02327 0.01040 0.00329
25 -0.00297 -0.03747 -0.01196 -0.14194 0.08857 0.03610
26 -0.03587 0.02512 0.01097 -0.11471 -0.03084 0.01455
27 0.00190 0.01268 0.00345 0.03883 -0.02321 -0.01118
28 -0.02746 -0.00779 0.00194 0.02316 -0.14977 -0.03447
29 -0.03447 0.01088 -0.00500 0.08372 0.07483 -0.00383
30 0.00762 0.00266 0.00081 -0.00545 0.03926 0.00764
31 -0.01449 0.10755 -0.36082 0.00402 -0.03279 0.04623
32 -0.06385 -0.03594 0.03284 0.03227 -0.01614 0.05811
33 -0.06627 -0.18403 0.53001 0.03458 0.03097 -0.00869
34 -0.04027 -0.09900 0.28683 0.01488 0.02143 -0.01530
35 0.03348 0.13448 -0.33167 -0.02539 0.00967 -0.07842
36 -0.06000 -0.16321 0.42881 0.02753 0.01195 0.02621
37 0.00831 0.36180 0.10282 0.00979 0.10261 0.03376
38 -0.08983 0.23824 0.05659 0.03538 0.09917 0.00761
39 -0.01289 -0.04750 -0.01214 -0.04051 0.00192 -0.02404
40 0.03158 -0.00705 -0.00232 0.07455 -0.02062 -0.01012
41 -0.31484 0.41385 0.13352 0.00982 -0.17608 -0.00776
42 -0.03198 -0.04915 -0.01800 0.00568 0.00970 0.01150
43 0.12042 0.12039 0.03273 0.35394 0.01267 -0.03846
44 0.03550 0.13424 0.04077 0.21575 -0.09009 -0.03730
45 -0.03558 -0.03239 -0.00700 -0.10152 -0.00467 0.01474
46 0.30413 0.07047 0.04452 0.19194 0.27153 0.02604
47 -0.21841 -0.02256 -0.02623 0.00286 -0.15302 -0.03651
48 -0.07738 -0.03276 -0.03367 -0.05431 -0.07383 -0.00026
43 44 45 46 47 48
Frequency 3038.03 3098.14 3104.09 3112.48 3166.91 3180.53
1 -0.00001 -0.00004 -0.00000 -0.00013 -0.00001 -0.00017
2 -0.00001 -0.00004 0.00001 -0.00017 -0.00001 0.00013
3 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00001
4 0.00022 0.00032 -0.00137 0.00982 0.01867 0.07591
5 -0.00005 0.00328 -0.00065 0.01612 -0.01034 -0.04754
6 0.00013 -0.00863 0.00400 -0.05993 -0.00468 -0.00480
7 0.00008 0.00047 0.00135 -0.00030 0.00120 0.00216
8 -0.00025 -0.00033 -0.00139 -0.00116 0.00003 -0.00086
9 -0.00001 -0.00001 -0.00012 0.00047 -0.00031 -0.00050
10 -0.00016 -0.00009 -0.00030 -0.00017 -0.00058 -0.00048
11 0.00018 0.00013 0.00100 0.00019 0.00026 0.00024
12 -0.00002 -0.00002 -0.00004 0.00005 0.00012 0.00024
13 0.00004 -0.00025 0.00136 0.00013 0.00201 -0.00085
14 0.00050 -0.00088 0.00018 0.00054 -0.00169 0.00020
15 -0.00018 -0.00004 -0.00043 -0.00011 -0.00044 0.00020
16 -0.00016 0.00581 0.03965 0.00177 -0.00000 -0.00002
17 0.00075 -0.00870 -0.06679 -0.00303 -0.00232 -0.00029
18 0.00024 -0.00268 -0.01932 -0.00088 -0.00023 -0.00008
19 -0.00052 0.00042 -0.00036 -0.00007 0.00016 0.00014
20 0.00071 0.00037 0.00001 0.00005 0.00009 0.00021
21 0.00003 -0.00018 0.00030 0.00010 -0.00010 -0.00002
22 -0.07356 -0.01579 0.00094 0.00231 -0.00129 0.00029
23 -0.00249 -0.00180 0.00089 0.00032 -0.00137 0.00035
24 0.02754 0.00583 -0.00040 -0.00088 0.00054 -0.00010
25 0.00762 -0.04054 0.00578 0.00687 -0.00919 0.00137
26 -0.01077 0.06550 -0.00805 -0.01066 0.01090 -0.00176
27 -0.00198 0.01116 -0.00144 -0.00185 0.00260 -0.00049
28 0.00120 -0.00357 -0.00148 -0.00187 0.03620 -0.00851
29 0.00011 -0.01070 0.00034 -0.00250 0.07029 -0.01646
30 -0.00023 0.00043 0.00033 0.00056 -0.00678 0.00145
31 -0.00125 0.07080 -0.02460 0.43397 -0.08619 -0.47265
32 0.00098 -0.06068 0.02171 -0.37196 0.07596 0.41590
33 -0.00097 0.04324 -0.01540 0.26715 -0.05724 -0.30774
34 -0.00059 -0.07274 0.03768 -0.53941 -0.13344 -0.43939
35 0.00015 0.02597 -0.01453 0.19472 0.04508 0.14995
36 0.00039 0.05772 -0.03058 0.43651 0.11329 0.37100
37 0.00516 -0.06346 -0.48369 -0.02174 -0.01027 -0.00158
38 -0.00888 0.10166 0.78048 0.03433 0.02023 0.00233
39 -0.00130 0.03149 0.23092 0.00988 0.00596 0.00054
40 0.87993 0.16443 -0.01161 -0.02512 0.01320 -0.00237
41 0.00044 0.00384 0.00123 -0.00123 0.00260 0.00003
42 -0.32997 -0.06222 0.00429 0.00910 -0.00529 0.00119
43 -0.09401 0.46888 -0.06636 -0.07804 0.07520 -0.01107
44 0.15354 -0.76578 0.09594 0.12449 -0.11768 0.01626
45 0.02596 -0.12873 0.01823 0.02180 -0.02119 0.00302
46 -0.00814 0.06771 0.00126 0.01422 -0.41761 0.09931
47 -0.01122 0.13805 -0.00060 0.02621 -0.81159 0.19307
48 -0.00011 -0.01171 -0.00167 -0.00120 0.07685 -0.01914
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -43.364 || -0.271 0.230 0.089
2 -36.809 || -0.167 -0.075 -0.234
3 -27.400 || -0.151 -0.195 0.276
4 23.499 || -0.078 -0.246 -0.333
5 25.897 || -0.126 -0.001 -0.107
6 33.452 || 0.193 0.081 -0.328
7 63.800 || -0.138 0.141 0.097
8 67.502 || 0.230 -0.273 0.256
9 140.128 || -0.169 -0.074 -0.159
10 185.577 || 0.018 0.021 -0.110
11 223.517 || 0.059 0.075 -0.027
12 306.883 || -1.321 -0.678 0.190
13 369.319 || 0.200 0.447 0.092
14 411.628 || 0.113 -0.082 -0.593
15 483.510 || 0.128 -0.034 -0.008
16 547.781 || 0.238 0.403 0.276
17 606.492 || -0.376 -0.271 0.227
18 635.725 || 1.402 0.857 0.093
19 701.621 || 0.176 0.273 0.674
20 726.500 || -0.938 -0.681 0.725
21 746.486 || 0.184 -0.031 0.279
22 805.013 || -0.439 -0.115 0.477
23 879.461 || -0.474 -0.019 0.158
24 914.320 || 0.391 0.105 -0.117
25 930.064 || 1.208 0.464 -0.072
26 958.137 || 0.592 0.409 -0.118
27 995.671 || -0.177 -0.207 0.070
28 1006.321 || 0.329 0.215 -0.096
29 1034.683 || 0.114 0.349 -0.118
30 1120.032 || -0.112 0.386 -0.060
31 1146.679 || 0.996 -0.155 -0.120
32 1189.390 || -0.563 -0.413 0.065
33 1259.791 || 1.047 0.453 0.223
34 1284.205 || 0.370 0.741 -0.265
35 1295.755 || 1.211 -0.115 -0.575
36 1343.056 || 0.299 -0.106 -0.161
37 1386.349 || -0.576 -0.429 0.125
38 1454.143 || -1.162 -0.331 0.199
39 1475.037 || -0.654 -0.416 0.266
40 1514.816 || 1.616 -0.212 -0.351
41 1582.308 || -1.810 0.063 0.451
42 1673.540 || 2.900 -0.960 -0.391
43 3038.027 || -1.402 0.326 0.502
44 3098.136 || -0.996 1.229 0.191
45 3104.090 || 0.503 -0.714 -0.256
46 3112.476 || 0.355 -0.160 -0.547
47 3166.908 || 0.183 0.688 -0.071
48 3180.534 || 0.457 -0.224 -0.089
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -43.364 || 0.005830 0.135 5.684 1.458
2 -36.809 || 0.003838 0.089 3.741 0.959
3 -27.400 || 0.005924 0.137 5.775 1.481
4 23.499 || 0.007693 0.177 7.499 1.923
5 25.897 || 0.001182 0.027 1.152 0.296
6 33.452 || 0.006556 0.151 6.391 1.639
7 63.800 || 0.002097 0.048 2.044 0.524
8 67.502 || 0.008383 0.193 8.172 2.096
9 140.128 || 0.002575 0.059 2.510 0.644
10 185.577 || 0.000559 0.013 0.545 0.140
11 223.517 || 0.000424 0.010 0.413 0.106
12 306.883 || 0.097122 2.241 94.680 24.281
13 369.319 || 0.010759 0.248 10.488 2.690
14 411.628 || 0.016064 0.371 15.660 4.016
15 483.510 || 0.000762 0.018 0.743 0.191
16 547.781 || 0.012794 0.295 12.472 3.198
17 606.492 || 0.011561 0.267 11.270 2.890
18 635.725 || 0.117473 2.710 114.519 29.368
19 701.621 || 0.024292 0.560 23.681 6.073
20 726.500 || 0.081051 1.870 79.013 20.263
21 746.486 || 0.004885 0.113 4.763 1.221
22 805.013 || 0.018786 0.433 18.314 4.697
23 879.461 || 0.010853 0.250 10.580 2.713
24 914.320 || 0.007704 0.178 7.511 1.926
25 930.064 || 0.072814 1.680 70.983 18.204
26 958.137 || 0.023050 0.532 22.470 5.763
27 995.671 || 0.003429 0.079 3.343 0.857
28 1006.321 || 0.007080 0.163 6.902 1.770
29 1034.683 || 0.006451 0.149 6.289 1.613
30 1120.032 || 0.007150 0.165 6.970 1.787
31 1146.679 || 0.044661 1.030 43.538 11.165
32 1189.390 || 0.021347 0.493 20.810 5.337
33 1259.791 || 0.058544 1.351 57.071 14.636
34 1284.205 || 0.032777 0.756 31.953 8.194
35 1295.755 || 0.078465 1.810 76.492 19.616
36 1343.056 || 0.005470 0.126 5.332 1.368
37 1386.349 || 0.023046 0.532 22.466 5.761
38 1454.143 || 0.065049 1.501 63.413 16.262
39 1475.037 || 0.029112 0.672 28.380 7.278
40 1514.816 || 0.120448 2.779 117.419 30.112
41 1582.308 || 0.151029 3.484 147.231 37.757
42 1673.540 || 0.410977 9.482 400.641 102.744
43 3038.027 || 0.100716 2.324 98.183 25.179
44 3098.136 || 0.110000 2.538 107.234 27.500
45 3104.090 || 0.035916 0.829 35.012 8.979
46 3112.476 || 0.019524 0.450 19.033 4.881
47 3166.908 || 0.022194 0.512 21.636 5.549
48 3180.534 || 0.011579 0.267 11.288 2.895
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.2749D-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 1.41013D+00
2 1.03576D+00 1.96973D+00
3 1.29464D+00 1.69577D+00 2.73092D+00
4 -2.07381D+00 -7.02216D-01 -9.81367D-01 4.39335D+01
5 -6.93813D-01 -2.36919D+00 -1.18939D+00 -1.17615D+01 3.38696D+01
6 -1.22483D+00 -1.60835D+00 -3.32306D+00 -5.50333D+00 -5.60419D+00 3.32765D+01
7 -2.59750D-01 -3.31392D-01 -2.43679D-02 -9.38097D+00 -3.07297D+00 2.56062D+00 5.21217D+01
8 -4.00726D-01 -7.97127D-01 -2.43809D-01 -1.77408D+00 -7.43778D+00 2.36744D+00 -1.61724D+01 5.38327D+01
9 -5.89013D-01 -1.04815D+00 9.81709D-02 1.89982D+00 1.90545D+00 -7.58295D+00 -6.04040D+00 -5.26157D+00 2.13582D+01
10 2.29667D-02 -7.92459D-02 -5.96064D-02 1.40942D+00 1.12033D+00 -2.15154D-01 -2.05003D+01 1.79126D+01 -4.80474D-01 1.99002D+01
11 2.24789D-02 6.55356D-02 8.27920D-02 1.61972D+00 -4.85586D+00 1.30900D+00 1.78941D+01 -3.08268D+01 2.19949D+00 -1.90696D+01
12 6.64632D-02 1.50103D-01 6.60756D-02 -4.64548D-01 1.52214D+00 6.64418D-01 -5.31349D-01 2.34159D+00 -5.27309D+00 2.78073D-01
13 -9.11275D-02 -1.07464D-01 -3.89272D-02 -2.76247D-01 -3.05817D-02 4.39927D-01 -1.47442D+01 -2.84661D+00 3.85609D+00 -3.93510D+00
14 -2.32232D-02 -2.19676D-02 -7.77519D-02 -1.93129D+00 2.88244D-01 1.31342D+00 -5.10434D-01 -9.22215D+00 2.10759D-01 3.15983D+00
15 1.08722D-01 1.01336D-01 6.41362D-03 1.12777D+00 5.71100D-01 6.70498D-01 2.90908D+00 9.27083D-01 -7.30644D+00 4.93866D-01
16 6.70438D-02 7.59082D-02 5.47124D-02 -5.52314D-01 -5.29054D-02 1.47155D-01 -2.88342D+00 -1.63087D+00 5.87492D-01 3.74113D-01
17 4.36450D-02 5.93426D-02 7.74832D-02 -5.31807D-02 -2.38799D-01 -3.82117D-01 -2.25996D+00 1.67537D+00 7.06365D-01 8.10965D-01
18 5.53582D-03 -4.97736D-03 -1.97553D-02 2.39577D-01 9.08210D-02 1.41224D-01 1.00041D+00 1.87891D-01 -1.41529D-02 -3.00857D-01
19 -6.35236D-02 -9.48758D-02 -7.25418D-02 2.59923D-01 3.25162D-01 2.35897D-01 7.61749D-01 -1.25343D+00 -1.15927D-01 -2.46350D-01
20 -2.02655D-02 -4.58902D-02 -1.01837D-01 2.37854D-01 4.17534D-01 4.37580D-01 3.13349D-01 -1.30727D+00 -2.83378D-01 -4.39280D-01
21 1.85241D-02 2.52234D-02 3.44692D-02 -1.48917D-01 -1.15524D-01 -1.52542D-01 6.25683D-02 3.57702D-01 5.61916D-01 4.41426D-02
22 2.17799D-02 3.16616D-02 3.92335D-02 -2.05818D-01 -2.42765D-01 -1.55755D-01 -2.00700D-01 4.42904D-01 3.71842D-02 1.88568D-01
23 -1.00857D-02 3.89421D-02 3.47627D-02 -2.06044D-01 -2.01642D-01 -7.50468D-02 -7.66442D-01 3.65808D-03 9.64276D-02 4.10790D-01
24 -6.96637D-03 3.11032D-03 -8.13539D-03 2.64428D-02 5.00946D-02 3.69158D-02 -6.22902D-02 -9.68874D-02 -5.85357D-02 1.13208D-01
25 -3.77492D-03 -3.31681D-02 -9.12917D-03 8.22471D-02 2.95725D-02 -5.89667D-02 1.11923D+00 1.07809D-01 9.38708D-02 -5.20125D-01
26 -1.64606D-02 -1.03722D-02 2.04929D-02 6.10447D-02 -2.42471D-03 -1.69882D-02 7.51265D-01 -5.98850D-01 -1.08782D-01 -4.39622D-02
27 9.33223D-03 4.29917D-02 5.99465D-02 -2.27385D-01 -2.49429D-01 -1.83581D-01 -6.24550D-01 2.93842D-01 8.19998D-01 3.70190D-01
28 8.55102D-03 3.58761D-02 6.18634D-02 -2.80577D-01 -1.66799D-01 3.13307D-02 -2.72198D+00 2.95854D+00 3.37689D-01 1.93175D-01
29 -4.80712D-02 -7.01111D-02 -5.00405D-02 -6.47287D-03 6.54841D-02 -1.06814D-01 1.40974D+00 3.17638D-01 -1.97563D-01 -7.53257D-01
30 -2.33740D-02 -3.56348D-03 8.55035D-03 9.72512D-02 9.23534D-02 -1.27981D-01 4.31103D-01 -6.74670D-01 -5.28043D-01 1.78329D-01
31 -1.12934D+00 -1.37509D-01 -1.33419D+00 -5.13568D+01 3.32538D+01 -2.28211D+01 3.47362D+00 -1.03234D+00 1.66588D+00 -1.49602D-01
32 -2.73818D+00 6.15302D-01 -2.65088D+00 3.33106D+01 -4.05356D+01 2.30042D+01 6.80397D+00 -2.14318D+00 1.71672D+00 -6.73710D-01
33 -2.69999D+00 1.00541D-01 -2.46154D+00 -2.20069D+01 2.29740D+01 -2.95376D+01 -3.35825D+00 8.79100D-01 -4.87728D-01 1.75029D-01
34 1.18809D+00 -1.68039D+00 -2.65733D+00 -5.76746D+01 1.76594D+01 3.81557D+01 -3.32117D+00 9.78774D-01 2.30309D+00 6.29625D-01
35 5.82035D-01 -1.47840D+00 -2.54320D+00 1.75970D+01 -1.84447D+01 -1.16461D+01 -6.25152D+00 1.78789D+00 5.42839D+00 1.19858D-03
36 6.64272D-01 -2.05702D+00 -2.89070D+00 3.77878D+01 -1.09550D+01 -4.39637D+01 4.72779D+00 -1.54240D+00 -2.27162D+00 -6.76664D-01
37 1.40162D-02 5.05680D-02 1.04087D-02 2.78132D-03 -3.16879D-02 1.48031D-02 -6.73187D-01 6.82801D-02 -1.62878D-01 -3.19389D-02
38 -9.90173D-03 -2.16281D-02 -1.03547D-03 9.15964D-02 1.04643D-01 1.68973D-02 1.60801D+00 -1.08630D+00 -5.05771D-02 -1.22035D-01
39 4.61221D-02 9.05220D-02 5.83604D-02 -3.79703D-01 -2.91605D-01 -9.03069D-02 -8.81846D-01 6.84891D-01 -5.52239D-01 2.05059D-01
40 -5.44439D-02 -5.16728D-02 -3.93287D-02 1.43885D-01 1.93700D-01 1.71978D-01 3.52889D-01 -2.85414D-01 -3.10313D-01 -3.36711D-01
41 2.56092D-02 2.84337D-02 2.15235D-02 1.94905D-03 -6.09058D-02 -7.13767D-03 -1.42543D-03 2.90869D-02 3.26576D-02 2.78681D-02
42 -2.54591D-02 -6.84766D-02 -7.30701D-02 4.02530D-01 3.33704D-01 2.39992D-01 7.71482D-01 -6.21814D-01 -7.91420D-01 -4.72866D-01
43 -2.69271D-02 -4.35657D-02 -3.25014D-03 8.53456D-02 2.19670D-01 1.20270D-02 2.39654D-01 8.77301D-01 -6.58442D-02 6.14765D-02
44 2.81813D-02 2.08521D-02 3.55650D-02 -1.07719D-01 -7.67298D-02 -7.39010D-02 -4.97194D-01 2.76808D-01 9.28017D-03 2.41646D-01
45 -1.69459D-02 -2.09055D-02 -2.82054D-02 2.16359D-02 -5.28521D-02 2.31691D-03 1.06808D-01 -3.29387D-01 5.19090D-01 -2.64741D-01
46 -1.26296D-01 -3.85264D-02 -1.59244D-02 -4.70890D-01 -5.59747D-03 4.85667D-01 6.59439D-02 -1.39154D-02 -3.09286D-01 -9.60403D-02
47 -4.45736D-02 7.03101D-02 9.90998D-02 4.62918D-02 -2.56894D-02 9.66655D-02 -9.21889D-01 5.74446D-02 3.93513D-01 4.33297D-01
48 1.44296D-02 -3.12442D-02 -1.07728D-01 3.93838D-01 1.80559D-01 2.90969D-01 7.80984D-02 -4.09363D-01 -1.00439D+00 -4.23836D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 3.09280D+01
12 -3.01447D+00 2.46414D+00
13 3.49918D+00 3.53402D-01 4.65889D+01
14 2.05234D-01 -6.55632D-01 -2.71926D+00 5.28265D+01
15 -3.66439D-01 1.34345D+00 -9.85684D+00 2.51518D-01 1.41465D+01
16 -7.18849D-01 1.68650D-01 -1.07297D+01 -2.52159D+00 1.01528D+00 4.75325D+01
17 -1.23116D+00 4.32088D-02 -5.55723D+00 -1.90410D+01 1.18573D+00 -4.56034D+00 5.07195D+01
18 2.90326D-01 -5.59446D-02 8.45148D-01 -6.02317D-01 -5.71427D+00 -1.05924D+01 4.86913D+00 1.51374D+01
19 6.18323D-01 -1.21058D-01 -2.53119D+00 -4.80866D+00 8.67068D-01 -2.22995D+01 -1.43940D-01 5.01127D+00 3.61394D+01
20 8.73946D-01 -9.56157D-02 -3.06066D+00 1.32194D+00 -4.23788D-01 -4.11219D-01 -7.02016D+00 -4.96879D-02 -6.84201D+00 2.92049D+01
21 -1.34233D-01 -7.66251D-03 7.92700D-01 1.70795D+00 1.44804D+00 5.36256D+00 -4.34328D-01 -5.80632D+00 -9.54621D+00 2.53693D+00
22 -3.79584D-01 7.60934D-02 2.06246D-01 -2.52912D-01 1.76912D-01 -2.65386D+00 2.64293D+00 5.82791D-01 -1.07242D+01 7.14738D+00
23 -4.08219D-01 3.58938D-02 1.43511D+00 -3.40808D+00 3.19188D-01 2.96301D+00 1.11905D+00 -8.58832D-01 6.67454D+00 -1.90033D+01
24 -5.75680D-02 -4.57506D-03 -1.39015D-01 1.59981D-02 -7.39143D-01 5.82030D-01 -8.81019D-01 -4.29407D-01 2.18502D+00 -1.60800D+00
25 3.85514D-01 -1.62917D-02 -3.51907D+00 4.59655D+00 9.38655D-01 -2.60813D+00 -2.04861D+00 5.41035D-01 4.26325D+00 -1.25360D+00
26 2.75506D-01 7.36729D-03 1.48002D+00 1.75681D+00 -6.00110D-01 -9.64725D-01 -1.11876D+00 2.66250D-01 1.74890D+00 -4.08851D+00
27 -4.86034D-01 -1.15751D-01 1.68922D+00 -7.58072D-01 5.96765D-01 1.15846D-01 -3.66539D-02 -6.95503D-01 1.35230D-03 1.09628D+00
28 -6.87080D-01 2.19348D-01 -1.16232D+01 4.80373D+00 2.23676D+00 3.37564D+00 1.15437D+00 -8.86493D-01 -2.89186D+00 2.29870D+00
29 4.39755D-01 3.97830D-02 7.66584D+00 -2.07827D+01 -1.71673D+00 -1.34005D+00 -4.93390D+00 4.55037D-01 1.92914D+00 -5.64389D-01
30 4.24632D-02 3.19926D-01 1.97893D+00 -1.15252D+00 -5.68021D+00 -7.50568D-01 -4.82139D-01 1.02690D+00 3.48164D-01 -5.08978D-01
31 -7.14737D-01 -1.38262D-02 -2.44272D-01 -6.34534D-02 -5.15925D-02 2.87617D-01 1.75304D-01 -1.34834D-01 -1.36524D-01 -1.29028D-01
32 -2.20015D+00 6.30947D-01 -7.14612D-01 -3.01671D-01 -7.95831D-02 -3.38119D-01 -2.06677D-01 -6.68818D-02 5.16295D-02 2.48282D-01
33 1.07488D+00 -1.36630D-01 1.74735D-01 -6.84422D-02 2.11605D-01 -2.75452D-01 -2.51115D-01 1.55527D-01 1.39687D-01 3.14600D-01
34 1.99783D-01 -5.39149D-01 -9.38825D-02 -7.35185D-01 1.98508D-01 -1.10728D-01 2.62980D-01 6.11452D-02 -1.12711D-01 -2.04768D-01
35 5.47374D-01 -5.21817D-01 1.24919D-01 -1.14415D+00 1.05785D-02 4.22078D-02 5.37452D-01 -1.15418D-01 -2.43744D-01 -5.34047D-01
36 -3.30863D-01 6.45183D-01 -1.72412D-01 8.11380D-01 -7.74365D-05 -1.96749D-01 -4.39539D-01 3.83805D-02 2.02600D-01 4.45949D-01
37 -4.22649D-01 4.42002D-02 3.27118D+00 -3.15075D+00 -9.16569D-01 -3.38444D+01 3.14527D+01 1.07360D+01 -4.49958D+00 6.40696D+00
38 1.05144D+00 -9.19310D-02 3.66568D+00 -7.38272D+00 -1.98461D+00 3.00583D+01 -6.68279D+01 -1.52504D+01 -6.10811D-02 1.94833D+00
39 -5.22739D-01 6.77484D-02 1.93199D+00 8.48215D-01 1.49900D+00 8.37484D+00 -1.71815D+01 -1.59821D+01 3.71030D+00 4.51755D-01
40 3.34100D-01 3.53604D-02 -3.10004D-01 -1.43072D-01 -2.73904D-01 1.72852D-01 1.29541D+00 1.12685D+00 -3.55000D+00 1.46914D+00
41 3.22915D-02 -1.13724D-02 1.56342D-01 -5.35593D-01 1.51796D-01 1.20965D+00 -9.86065D-01 -5.02878D-01 7.71201D+00 -3.51605D-01
42 6.79846D-01 6.82207D-02 -1.20399D+00 -6.72851D-01 -5.07931D-01 1.52064D+00 1.08328D+00 2.34668D+00 4.48502D-01 -3.96594D+00
43 -4.03461D-01 2.48560D-02 -1.33967D+00 -3.46835D-01 1.09497D+00 -2.70643D-01 -4.66898D-01 2.18053D-01 -3.17786D-01 -3.88985D-02
44 -2.42069D-01 3.21603D-02 1.81451D-01 1.09568D+00 5.55818D-02 -5.26961D-01 -1.73001D-01 2.15714D-01 -1.35881D+00 -1.25215D+00
45 3.64489D-01 -1.81763D-01 8.63748D-01 -1.04246D-01 2.07700D+00 3.83486D-01 4.38406D-02 -1.37613D-01 8.33821D-01 2.79862D-01
46 1.31966D-01 3.88213D-02 3.29625D+00 3.52640D+00 -6.39589D-01 1.98680D-01 1.14902D+00 4.03080D-01 -3.02483D-01 -2.15828D-01
47 -1.93649D-01 -8.87809D-02 -4.18341D+00 -5.32382D+00 9.35524D-01 1.36637D+00 -8.08678D-01 -4.46274D-01 1.74590D-01 3.16068D-01
48 6.04333D-01 1.29172D-01 -1.41368D+00 -1.14900D+00 2.27116D-01 1.38867D+00 4.33520D-01 1.33783D+00 -9.28588D-01 -6.75715D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 8.33067D+00
22 2.48454D+00 5.01298D+01
23 -1.97683D+00 -3.63664D-01 4.66968D+01
24 -5.01842D+00 -1.37482D+01 -1.01142D+00 1.63120D+01
25 -1.19770D+00 -1.25241D+01 -2.56524D+00 2.92592D+00 5.31738D+01
26 -5.04483D-01 -8.13192D+00 -2.08449D+01 3.14614D+00 -3.19881D+00 5.45697D+01
27 1.79954D+00 2.16506D+00 1.01562D+00 -6.32090D+00 -1.19070D+01 3.22429D-01 1.35214D+01
28 1.11680D+00 -2.21866D+00 -6.35024D+00 5.03820D-01 -2.70139D+01 1.79993D+00 5.51076D+00 5.35475D+01
29 -9.58337D-01 -2.31847D+00 1.62664D+00 9.41686D-01 -3.09015D+00 -1.00914D+01 5.70717D-01 3.86963D+00 5.71274D+01
30 -8.25038D-01 1.01737D+00 1.84485D+00 5.39957D-01 5.48377D+00 -7.31851D-01 -6.44842D+00 -1.08607D+01 -5.19067D-02 1.33633D+01
31 1.10613D-01 -3.39760D-03 -1.84113D-02 -4.10807D-02 -5.73896D-02 5.21119D-02 1.50581D-01 -1.50830D-01 -6.04392D-02 2.35273D-01
32 5.23449D-02 2.11734D-01 6.35962D-02 2.10503D-02 -4.64879D-01 -3.00179D-01 7.34623D-02 2.81296D-02 2.11917D-01 -1.55845D-01
33 -6.29804D-02 -4.51650D-02 -2.58619D-01 -3.80532D-02 -1.12395D-02 -2.20198D-01 -3.66630D-02 4.44035D-02 3.83286D-01 8.60133D-02
34 -1.10163D-02 6.71683D-02 -6.36305D-02 -1.81650D-02 1.52198D-01 3.66231D-02 4.94993D-02 -8.50289D-02 -3.64830D-02 8.86165D-02
35 8.61297D-02 2.91720D-02 1.33998D-01 2.03523D-02 2.15324D-01 2.14475D-01 4.99284D-02 1.80973D-01 -2.61180D-01 -6.70809D-02
36 -4.46478D-02 5.86860D-02 -9.46499D-02 -2.43603D-02 -1.60352D-01 -2.39187D-01 3.51344D-02 -2.79176D-01 3.02741D-01 1.37872D-01
37 1.92718D+00 -1.57675D+00 -8.43784D-02 1.44730D+00 -3.23633D-01 -1.62246D-01 -2.31822D-01 -1.22256D-01 -7.41916D-01 5.98689D-01
38 4.37908D-01 -7.56922D-02 1.05722D+00 -2.38606D-01 1.78129D-02 1.23795D-01 1.82528D-01 -1.55343D+00 -8.90645D-01 1.13464D-01
39 -1.32240D+00 2.12074D-01 -1.47190D+00 2.65608D+00 6.13911D-01 5.60552D-01 -1.06949D+00 -5.12351D-01 1.80851D-01 1.69649D+00
40 1.02336D+00 -7.60627D+01 -1.91151D+00 2.44655D+01 -4.25482D+00 9.22957D-02 2.26449D+00 7.88692D-01 -1.11804D+00 6.52948D-01
41 -2.90794D+00 -3.27764D-01 -1.56113D+01 1.55161D-01 -8.33281D+00 4.42106D-01 2.96020D+00 -3.63551D-01 -1.20687D+00 1.10708D-01
42 -4.36521D-01 2.49540D+01 3.05082D+00 -2.06331D+01 1.74083D+00 -7.70320D-01 1.36359D+00 8.92885D-01 8.22187D-01 1.64203D+00
43 5.24510D-01 2.87839D+00 -3.15772D+00 -5.41365D-01 -3.56209D+01 3.10310D+01 7.04472D+00 -4.11374D+00 8.38304D+00 1.26076D+00
44 5.95048D-01 5.39409D+00 -5.47308D+00 -1.63167D+00 3.24314D+01 -6.94119D+01 -9.09808D+00 -5.96101D-01 9.36595D-01 1.38727D-01
45 1.31355D+00 -1.15528D+00 5.65046D-01 1.21578D+00 7.42813D+00 -8.34151D+00 -1.17617D+01 1.29355D+00 -2.49007D+00 1.45606D-01
46 -1.54843D-01 -1.43614D+00 8.25472D-01 9.38267D-01 -2.56729D+00 -8.50639D+00 4.99594D-01 -3.22398D+01 -3.11585D+01 4.37104D+00
47 7.17537D-03 -1.91218D-01 5.63378D-01 -3.58460D-02 4.04836D-01 3.26357D-01 -2.65270D-01 -3.09458D+01 -7.86814D+01 5.45666D+00
48 -7.85273D-01 1.11439D+00 9.07930D-02 1.97461D+00 1.48195D+00 2.74401D+00 9.17171D-01 4.25835D+00 4.60842D+00 -9.58941D+00
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.87419D+02
32 -1.19912D+02 1.55004D+02
33 8.88570D+01 -7.57753D+01 1.05747D+02
34 -1.22512D+01 3.74784D+00 1.31236D+01 2.13928D+02
35 1.25590D+01 -3.07527D+00 -1.04769D+01 -5.63254D+01 7.07761D+01
36 -1.00927D+01 4.60794D+00 1.25721D+01 -1.35773D+02 4.92530D+01 1.60934D+02
37 -1.06176D-01 9.83303D-02 -8.69262D-02 -1.03318D-02 7.31306D-02 -1.28504D-02 1.29809D+02
38 1.73171D-01 2.35655D-01 -4.67380D-02 1.70077D-02 -1.73304D-01 1.66372D-01 -1.15614D+02 2.49135D+02
39 1.10561D-01 1.52382D-01 -7.64782D-02 2.29839D-02 1.28766D-01 -1.85279D-02 -4.59757D+01 5.82895D+01 4.43317D+01
40 -2.37636D-01 1.20718D-01 2.62350D-02 -7.39777D-02 -4.28451D-02 3.88107D-03 -7.00729D-01 5.67778D-02 4.81906D-01 2.87735D+02
41 -1.00379D-01 3.22760D-01 -5.46926D-02 3.77247D-02 -4.74310D-02 1.10380D-02 5.68091D-01 6.43510D-01 -1.58197D-01 5.26578D-02
42 -2.63369D-01 -7.99412D-02 8.80643D-04 2.89075D-02 -2.24370D-01 -7.44936D-02 1.48861D-01 1.94937D-02 5.99122D-01 -9.90464D+01
43 -2.23670D-01 2.36859D-01 -1.45065D-01 1.95470D-01 -2.44568D-01 -1.78259D-01 1.00129D+00 -1.27155D+00 -9.88057D-01 1.43097D+00
44 1.67469D-01 -3.39032D-02 2.24489D-01 8.49426D-02 -5.84972D-02 1.22049D-01 5.25679D-01 -6.28645D-01 -6.88802D-01 -2.89047D-02
45 1.14639D-01 -6.29827D-02 9.62771D-02 -1.01881D-01 -1.86936D-02 1.30097D-01 -9.20933D-01 5.03864D-01 -1.44392D+00 -1.57553D+00
46 -1.07283D+00 3.31454D-01 8.64652D-01 -1.90028D-01 1.94647D-01 1.90678D-02 3.67870D-01 7.20256D-01 1.62735D-01 -1.05818D+00
47 -2.62892D-01 9.38265D-01 -7.06762D-01 -2.18333D-01 2.17708D-01 -3.16208D-01 -7.48037D-01 -1.53826D+00 -2.09369D-01 2.21061D-01
48 1.25862D+00 -5.06950D-01 -7.77930D-01 -3.80327D-01 -9.37487D-02 -3.63568D-02 3.28095D-01 -6.81433D-01 1.42173D+00 -2.84655D-01
41 42 43 44 45 46 47 48
----- ----- ----- ----- -----
41 6.09943D+01
42 2.74276D-01 6.01136D+01
43 5.25309D-01 -1.44066D+00 1.29399D+02
44 9.63698D-01 1.15169D-01 -1.22796D+02 2.55186D+02
45 -1.51718D-01 -2.46385D+00 -2.88975D+01 3.39239D+01 3.15638D+01
46 -1.53298D+00 7.20275D-01 8.19006D-01 4.21827D-01 -1.19731D+00 1.17704D+02
47 -9.16274D-02 1.47023D-01 -5.36086D-01 1.02812D+00 4.64459D-01 1.18265D+02 2.88194D+02
48 2.34439D-02 -1.26496D-01 -1.37635D+00 -2.55141D-01 -4.12832D+00 -1.99328D+01 -2.08035D+01 2.66498D+01
center of mass
--------------
x = -0.11055790 y = 0.00267433 z = -0.02899591
moments of inertia (a.u.)
------------------
1112.066377378576 -699.735358717887 319.736152230008
-699.735358717887 2331.694294100351 4.477247894871
319.736152230008 4.477247894871 3169.651514779859
Rotational Constants
--------------------
A= 0.079419 cm-1 ( 0.114263 K)
B= 0.022957 cm-1 ( 0.033029 K)
C= 0.018620 cm-1 ( 0.026790 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 71.639 kcal/mol ( 0.114164 au)
Thermal correction to Energy = 77.205 kcal/mol ( 0.123034 au)
Thermal correction to Enthalpy = 77.797 kcal/mol ( 0.123978 au)
Total Entropy = 95.386 cal/mol-K
- Translational = 40.967 cal/mol-K (mol. weight = 153.0107)
- Rotational = 30.229 cal/mol-K (symmetry # = 1)
- Vibrational = 24.190 cal/mol-K
Cv (constant volume heat capacity) = 32.278 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 26.319 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 0.03096 -0.03122 0.07634 0.01454 0.02712 0.04194
2 -0.01853 0.11165 -0.01118 -0.00006 0.01401 -0.01406
3 -0.06955 -0.00932 0.07070 -0.00421 -0.09926 -0.00798
4 -0.00928 -0.01032 0.08269 -0.02353 0.03896 0.01049
5 0.02113 0.09353 0.01524 0.00862 -0.05635 0.00718
6 -0.07747 -0.00733 0.04413 0.01285 -0.04696 -0.00587
7 0.00467 0.01555 0.07055 -0.00405 0.03981 -0.02200
8 0.00462 0.08260 0.00684 0.00409 -0.02462 0.02312
9 -0.09759 -0.00513 0.01594 0.02194 0.01752 -0.00420
10 0.00303 0.03517 0.06518 -0.00205 0.04309 -0.04787
11 0.00022 0.09763 0.00208 0.00377 -0.01854 0.00329
12 -0.14776 -0.00402 0.00542 -0.00751 0.07436 -0.00568
13 0.01609 0.01573 0.06692 0.00791 0.03736 -0.02108
14 -0.00196 0.05483 0.00678 0.00113 -0.00886 0.06087
15 -0.05660 -0.00446 0.00290 0.06488 0.00871 -0.00095
16 0.01543 0.04052 0.05968 0.01193 0.04121 -0.05363
17 -0.00322 0.04108 0.00795 0.00014 -0.00472 0.07940
18 -0.07255 -0.00228 -0.02549 0.07736 0.07034 0.00093
19 0.02665 0.04320 0.05537 0.02415 0.03918 -0.05601
20 -0.01027 0.01472 0.00741 -0.00287 0.01171 0.11531
21 -0.03720 -0.00145 -0.04010 0.11733 0.06862 0.00405
22 0.03730 0.01835 0.05948 0.03056 0.03316 -0.02238
23 -0.01442 0.00235 0.00665 -0.00448 0.02096 0.13222
24 0.01753 -0.00302 -0.02378 0.14523 -0.00182 0.00521
25 0.03535 -0.00683 0.06765 0.02375 0.02981 0.01042
26 -0.01017 0.01426 0.00753 -0.00287 0.01158 0.11591
27 0.03643 -0.00519 0.00413 0.13544 -0.06489 0.00351
28 0.02540 -0.00832 0.07122 0.01307 0.03175 0.01137
29 -0.00459 0.04065 0.00719 -0.00021 -0.00216 0.08010
30 -0.00052 -0.00593 0.01769 0.09516 -0.06009 0.00042
31 -0.02136 -0.02318 0.09034 -0.03859 0.03965 0.02613
32 0.03812 0.07805 0.02764 0.01195 -0.08547 0.02664
33 -0.03775 -0.00792 0.04856 0.03958 -0.08518 -0.00433
34 -0.03006 -0.00482 0.08756 -0.04420 0.04429 0.00119
35 0.03831 0.10845 0.02348 0.01351 -0.08984 -0.01415
36 -0.10900 -0.00727 0.04629 -0.01331 -0.02651 -0.00762
37 0.00448 0.05819 0.05782 0.00383 0.04622 -0.07788
38 0.00270 0.05216 0.00996 0.00212 -0.01706 0.06409
39 -0.11509 -0.00122 -0.03601 0.05377 0.12132 -0.00017
40 0.04849 0.01814 0.05604 0.04221 0.03070 -0.02097
41 -0.02207 -0.01763 0.00485 -0.00732 0.03763 0.15960
42 0.04781 -0.00257 -0.03289 0.17649 -0.00924 0.00756
43 0.04302 -0.02528 0.07078 0.02827 0.02539 0.03537
44 -0.01270 0.00327 0.00755 -0.00402 0.01768 0.13085
45 0.07966 -0.00631 0.01542 0.15888 -0.11774 0.00458
46 0.02633 -0.02770 0.07674 0.01037 0.02865 0.03686
47 -0.00383 0.05034 0.00628 0.00045 -0.00483 0.06703
48 0.01350 -0.00761 0.03940 0.08703 -0.10862 -0.00094
7 8 9 10 11 12
P.Frequency 43.69 59.52 140.12 184.34 223.89 306.30
1 -0.08602 -0.06897 -0.01059 -0.05925 -0.02241 -0.00898
2 0.00169 0.04484 -0.01664 -0.09338 -0.03711 -0.01051
3 0.05583 -0.02911 0.01186 0.00256 -0.00538 -0.00596
4 0.04647 0.02612 0.02468 -0.07924 0.08099 -0.07310
5 -0.02161 -0.05845 -0.00770 0.02929 -0.04517 -0.00503
6 -0.00940 -0.00472 -0.01896 -0.06532 -0.05232 0.03161
7 0.01367 0.02568 -0.00413 0.01315 -0.00528 0.01512
8 -0.02707 -0.04297 0.00990 0.02360 0.03690 -0.01080
9 -0.05192 0.02706 -0.01866 -0.01912 -0.00504 0.05991
10 -0.00702 0.01359 0.01310 0.07932 -0.07783 -0.00217
11 -0.04640 -0.05212 0.03053 0.08033 -0.01925 -0.03725
12 -0.09278 0.03426 0.11136 0.04662 0.01933 -0.02117
13 0.02122 0.02516 -0.02594 0.02441 0.00877 0.04321
14 -0.00538 -0.02031 0.00405 0.00684 0.10173 0.01528
15 -0.02762 0.02431 -0.11176 0.01677 0.02971 0.08693
16 0.01899 -0.02232 -0.02563 0.02634 0.06908 0.01051
17 0.00405 -0.00346 0.00252 0.01098 0.06841 0.01761
18 0.04651 -0.06634 -0.11208 0.02854 -0.00242 -0.09401
19 0.02643 -0.03046 0.01265 0.01162 0.07766 0.06304
20 0.02668 0.02548 0.00444 0.01845 -0.01683 0.04219
21 0.08339 -0.09226 0.00915 -0.01480 -0.02234 0.02070
22 0.03754 0.01153 0.03889 0.01285 0.01020 0.02774
23 0.04190 0.03131 -0.00289 0.02445 -0.05549 0.00062
24 0.03436 -0.01538 0.11676 -0.03966 -0.01728 0.05345
25 0.03791 0.05991 0.00646 0.03255 -0.04878 -0.03364
26 0.02878 0.02271 -0.00125 0.02184 -0.01687 0.00713
27 -0.03925 0.06930 0.03369 0.00712 0.01979 -0.12303
28 0.03094 0.06630 -0.02388 0.03563 -0.04159 0.00223
29 0.00620 -0.00494 0.00090 0.01303 0.07101 0.00777
30 -0.06838 0.08800 -0.08220 0.02398 0.04581 0.02668
31 0.07780 0.02676 0.04930 -0.12226 0.14163 -0.14403
32 -0.03843 -0.10899 -0.00133 0.04341 -0.04551 -0.02161
33 -0.07808 -0.07213 -0.04716 0.01801 -0.14866 0.11964
34 0.11134 0.06783 0.04675 -0.11223 0.13642 -0.12468
35 -0.01320 -0.07015 -0.01805 0.08124 -0.11254 0.04903
36 0.06355 0.04895 0.01081 -0.12672 0.04093 -0.05184
37 0.01015 -0.05499 -0.05328 0.03493 0.12309 -0.05929
38 -0.01188 -0.00655 0.00525 0.00682 0.11033 0.04079
39 0.07991 -0.12494 -0.18210 0.05926 -0.02152 -0.31434
40 0.04454 0.01083 0.09438 -0.00685 0.00152 0.08823
41 0.06557 0.04398 -0.01132 0.03073 -0.11250 -0.02396
42 0.05239 -0.01830 0.26460 -0.09185 -0.03869 0.21285
43 0.04372 0.09391 0.01727 0.04006 -0.10579 -0.06774
44 0.03799 0.03457 -0.00268 0.02517 -0.05338 0.00692
45 -0.07396 0.12293 0.07903 0.01557 0.03162 -0.24768
46 0.03215 0.10506 -0.03165 0.04291 -0.08256 -0.00273
47 0.00010 -0.01876 0.00214 0.01005 0.09584 0.01464
48 -0.12382 0.15290 -0.11225 0.04094 0.06473 0.08307
13 14 15 16 17 18
P.Frequency 369.00 411.77 483.12 546.95 606.51 635.46
1 -0.00105 0.00574 0.00146 -0.01836 -0.00470 -0.03117
2 0.00899 0.01025 -0.00822 -0.02775 -0.00704 -0.03756
3 -0.00229 0.00717 -0.00093 -0.03881 -0.00936 -0.04403
4 -0.09770 -0.00204 0.01994 0.00303 0.00582 0.09462
5 0.02149 0.01723 0.01422 -0.05010 -0.00481 0.13370
6 0.05223 -0.01684 -0.02319 0.15441 0.03480 0.07819
7 -0.03818 -0.02968 -0.08606 -0.02342 -0.00229 0.07260
8 -0.01979 0.00013 0.07569 0.01366 0.01927 0.06677
9 0.01450 -0.04671 0.02132 0.08971 0.01793 0.04128
10 -0.10425 -0.04396 -0.08793 0.05387 -0.01251 -0.06432
11 -0.06372 -0.00075 0.08645 0.06011 0.00559 -0.02437
12 0.03873 0.04251 -0.00054 -0.06351 -0.00749 0.00857
13 -0.01279 -0.02748 -0.01924 -0.05033 -0.00682 0.05159
14 0.01655 -0.01340 -0.05086 0.01955 -0.05569 -0.00148
15 -0.03848 -0.09184 0.07774 -0.04298 -0.04173 -0.01439
16 0.05841 -0.02056 -0.00143 -0.01566 0.09404 -0.01440
17 0.00027 -0.01356 -0.08125 0.01343 -0.07504 0.02008
18 0.02003 -0.05506 0.00512 -0.03570 -0.00899 -0.00467
19 0.04794 0.04719 -0.00940 0.00846 0.10678 -0.02893
20 -0.02784 -0.01962 -0.02540 -0.04548 0.11667 0.01181
21 -0.04663 0.15901 -0.03911 0.04357 -0.01155 0.01441
22 0.08676 -0.00307 0.07055 0.03482 -0.02776 -0.04916
23 -0.00142 0.00022 0.01559 -0.00790 0.05541 -0.00187
24 -0.02929 -0.07747 0.01973 -0.03111 -0.02986 0.01381
25 0.06897 0.02069 0.04896 0.01533 -0.07473 0.02802
26 0.01896 -0.00279 0.01475 0.01886 0.06840 -0.05301
27 0.03177 -0.04017 -0.04846 0.01434 0.04454 0.00447
28 0.03331 0.05247 0.04933 -0.00016 -0.07054 0.02633
29 0.03664 -0.00222 -0.03850 0.05613 -0.09020 -0.05173
30 -0.06189 0.09906 0.01174 -0.01532 0.01143 -0.01315
31 -0.18147 0.00460 0.17357 0.05557 0.01424 0.01059
32 0.01640 0.03534 0.06285 -0.08895 -0.01551 0.06700
33 0.17561 -0.00513 -0.19426 0.02395 0.00721 0.11410
34 -0.17172 0.00381 0.08609 -0.00041 0.00508 0.01742
35 0.09876 0.03043 -0.16225 -0.19867 -0.03388 0.16486
36 -0.06767 -0.01637 0.13089 0.21461 0.04576 -0.03085
37 0.13127 -0.04506 -0.01208 0.04124 0.05141 -0.05561
38 0.02011 -0.01191 -0.06969 0.03303 -0.11390 -0.00639
39 0.11379 -0.11114 -0.05191 0.01548 0.03226 -0.00108
40 0.07402 -0.04609 0.08682 0.01646 -0.01350 -0.06569
41 -0.00060 0.02942 0.04254 0.00945 -0.08153 0.03400
42 -0.06095 -0.19472 0.06145 -0.08008 0.01160 -0.03024
43 0.05847 0.01959 0.03640 -0.01720 0.01806 0.06597
44 0.00018 -0.00381 0.01951 -0.01041 0.11520 -0.01968
45 0.09796 -0.03965 -0.13548 0.06364 0.10673 -0.04771
46 0.03370 0.11514 0.10921 0.01905 -0.00541 -0.02164
47 0.03025 -0.01833 -0.07763 0.04820 -0.11988 -0.02970
48 -0.10621 0.27699 -0.06632 0.01029 0.04286 -0.04090
19 20 21 22 23 24
P.Frequency 701.43 727.09 745.78 805.13 879.49 914.57
1 0.00720 0.00746 0.00317 -0.00477 0.00085 -0.00674
2 0.00696 0.00574 0.00348 -0.00631 -0.00081 0.00904
3 0.01207 0.01276 -0.00442 -0.02126 -0.00049 0.00300
4 -0.03456 -0.05062 -0.04137 0.02206 -0.00857 0.07486
5 -0.02903 -0.05421 -0.05548 0.04674 0.02312 -0.13885
6 -0.02862 -0.02858 0.07553 0.09719 -0.00321 0.03078
7 -0.01074 -0.00769 -0.05263 -0.07541 -0.00873 0.02227
8 0.01030 0.04585 -0.01327 -0.07101 -0.01900 0.07028
9 0.01842 0.05530 -0.08002 -0.15214 -0.00278 -0.06908
10 -0.01250 -0.02865 -0.00435 0.02114 0.00452 -0.03477
11 0.01257 0.02502 0.03426 0.00504 -0.00713 0.05862
12 -0.00417 -0.01800 0.01208 0.03625 0.00358 0.00062
13 0.04026 0.04093 0.02422 0.01992 -0.00117 0.02380
14 -0.00638 0.01347 0.00970 -0.00505 -0.00378 0.00835
15 0.08810 -0.01585 -0.07219 0.10068 0.02235 0.02302
16 -0.00654 -0.00344 0.03518 -0.00171 -0.01638 -0.00327
17 0.02440 0.05185 0.07266 0.00913 0.02297 -0.02546
18 -0.06662 0.01405 0.04171 0.01655 -0.08660 -0.00074
19 0.03419 0.00707 0.01460 0.01821 0.00367 -0.02320
20 0.02136 0.05772 0.06537 0.01769 0.00224 -0.02976
21 0.07312 0.01077 -0.05451 0.00803 0.03536 0.01249
22 -0.04632 -0.06515 -0.04795 -0.00216 -0.02888 0.00522
23 -0.00391 -0.01833 -0.00960 -0.01194 -0.00703 0.01221
24 -0.05304 -0.02839 0.06312 -0.04047 -0.07675 -0.01936
25 0.05032 0.04452 0.02963 -0.00198 0.00565 -0.00491
26 -0.02190 -0.09141 -0.07211 -0.00145 -0.00009 0.01466
27 0.10777 -0.03820 -0.01133 -0.01352 -0.00936 -0.01564
28 -0.00581 0.02668 0.04769 -0.01498 0.01948 -0.00230
29 -0.02578 -0.03775 -0.04330 0.01370 -0.00831 -0.01590
30 -0.07720 -0.07007 0.07218 -0.04493 0.08005 0.01503
31 0.00001 -0.01105 0.02244 0.11951 0.03387 -0.18583
32 -0.01597 -0.04564 -0.03219 0.10183 0.02964 -0.12826
33 -0.06196 -0.07548 0.01250 0.01958 -0.05808 0.44657
34 -0.01344 -0.01799 -0.01255 0.06474 0.01451 -0.14200
35 -0.07309 -0.13354 -0.10186 0.06012 -0.00040 0.09265
36 0.01678 0.04614 0.13195 0.14025 0.03407 -0.32035
37 -0.09341 -0.00949 -0.00179 -0.06234 0.16985 -0.02249
38 0.03383 0.03024 0.06048 0.03075 -0.01620 -0.02484
39 -0.28047 0.08201 0.01360 -0.18397 0.43588 -0.04552
40 -0.14205 0.04555 -0.09738 0.06141 0.16177 0.04017
41 -0.00640 0.02134 -0.01178 -0.02338 -0.00774 0.03882
42 -0.30900 0.26299 -0.06851 0.12887 0.43600 0.07446
43 0.03708 0.21461 0.01095 0.05653 0.04736 0.04743
44 0.00177 -0.05714 -0.02446 -0.01505 0.00991 0.02224
45 -0.08202 0.38036 -0.35736 0.27715 0.08023 0.12112
46 -0.08715 0.06591 -0.07434 0.01948 -0.11261 -0.05275
47 -0.01282 -0.02096 -0.00678 0.01089 0.00561 -0.00089
48 -0.37341 0.34910 -0.18156 0.12103 -0.48037 -0.11061
25 26 27 28 29 30
P.Frequency 930.20 958.04 995.69 1006.37 1035.71 1120.98
1 -0.00017 0.00268 -0.00619 -0.00013 0.00718 -0.00221
2 0.00218 -0.00073 0.00223 0.00036 -0.00286 0.00138
3 -0.00066 0.00125 -0.00016 0.00076 -0.00005 -0.00040
4 0.00765 -0.02813 0.07355 0.00166 -0.06163 0.00392
5 -0.01468 0.01033 0.00734 0.00116 -0.01121 0.00793
6 0.01123 -0.00087 -0.02811 -0.00613 0.03022 -0.00948
7 -0.01430 0.01455 -0.05486 0.00524 0.06836 -0.02520
8 -0.01218 0.00267 -0.04962 -0.00165 0.06209 -0.02575
9 -0.04187 0.00375 0.04792 0.00652 -0.05911 0.01479
10 -0.00654 -0.00098 0.01918 0.00182 -0.01745 0.01565
11 0.01379 -0.00812 0.01090 -0.00091 -0.00991 -0.01116
12 0.00708 0.00111 -0.01158 -0.00122 0.01104 -0.00118
13 0.01528 0.01905 -0.09472 -0.00057 0.07140 -0.00868
14 -0.00619 0.00189 -0.01474 -0.00189 0.00629 0.03763
15 0.06737 -0.00276 0.02088 -0.01263 -0.00105 -0.00489
16 -0.00118 0.00333 -0.05028 -0.05482 -0.04551 0.08627
17 0.03915 0.04357 0.02016 0.14378 -0.03994 -0.02798
18 -0.11912 -0.00908 -0.00140 0.04389 -0.01147 -0.01244
19 -0.00071 -0.00663 0.04273 -0.00191 -0.03541 -0.04418
20 -0.02309 -0.03494 0.12557 -0.04226 0.05122 -0.04779
21 0.00731 -0.00223 -0.01021 0.00040 0.01376 0.01173
22 0.00239 0.03805 0.08829 0.10165 0.10820 0.00171
23 0.02072 0.02107 -0.00120 -0.00528 0.02904 0.09546
24 0.06963 0.07137 -0.00203 -0.06294 -0.03198 -0.01365
25 -0.00562 -0.04299 0.02698 -0.01069 -0.01394 0.04727
26 0.00860 0.01808 -0.10284 0.04824 -0.05133 -0.05694
27 0.00801 -0.10178 -0.01715 0.03154 0.01719 -0.00168
28 -0.01583 -0.00452 -0.02001 -0.05681 -0.04716 -0.08151
29 -0.04027 -0.05207 -0.00412 -0.14456 0.00392 -0.03419
30 -0.05196 0.05152 0.01346 0.00327 0.01093 0.02171
31 -0.00549 0.00786 0.02477 0.00420 -0.08397 0.08968
32 0.00378 -0.01965 0.10400 0.01001 -0.19459 0.14212
33 0.05527 -0.09422 0.16855 0.00085 -0.17216 0.03706
34 -0.00513 0.01985 -0.06653 -0.00715 0.10029 -0.03903
35 0.00450 -0.04098 0.07109 -0.02136 0.00207 -0.07531
36 -0.01163 0.07802 -0.22425 -0.00637 0.21868 -0.02630
37 0.26218 0.01036 -0.05560 -0.05479 -0.14118 0.20891
38 0.01014 0.06075 -0.01345 0.18422 -0.15294 0.08995
39 0.53568 -0.05174 0.10434 -0.08219 0.14911 -0.15658
40 -0.12036 -0.13419 0.02385 0.16722 0.09575 0.03583
41 0.02279 0.02989 0.02423 -0.04126 0.12821 0.46883
42 -0.25911 -0.38744 -0.18066 0.11461 -0.07033 0.06326
43 0.03112 0.18547 -0.10014 0.01935 -0.27009 0.14002
44 0.05840 0.04406 -0.20526 0.09004 -0.21286 0.00560
45 -0.14818 0.56325 0.09861 -0.15658 0.01331 -0.06958
46 0.09389 -0.08018 -0.05509 0.04026 -0.20067 -0.36441
47 -0.06128 -0.04608 0.00064 -0.19038 0.09036 0.11296
48 0.32670 -0.28704 -0.05535 0.07595 0.06297 0.11239
31 32 33 34 35 36
P.Frequency 1146.43 1189.20 1260.70 1284.35 1295.93 1343.60
1 0.00998 0.00056 0.00165 -0.00228 -0.00138 -0.00002
2 -0.00616 -0.00087 0.00298 0.00061 -0.00002 0.00003
3 -0.00101 -0.00080 0.01226 -0.00278 -0.00318 -0.00002
4 0.01016 0.00549 0.04015 -0.04735 -0.03118 -0.00442
5 0.00157 0.00008 0.08275 -0.02683 -0.03034 -0.00275
6 0.00041 -0.00509 0.01983 0.01729 0.00260 0.00434
7 0.00960 -0.01159 0.02686 0.09302 0.06634 0.00934
8 -0.00313 -0.00569 0.01294 0.07836 0.05665 0.00873
9 -0.00420 0.00873 -0.04962 -0.05391 -0.02529 -0.00706
10 -0.00140 -0.00046 0.00681 0.02275 -0.00202 0.00417
11 0.01719 0.00409 -0.01472 -0.04957 -0.02054 -0.00775
12 -0.00424 -0.00172 0.00785 0.00860 0.00516 0.00121
13 -0.10638 0.01563 -0.04693 -0.10896 -0.05877 -0.02201
14 0.00640 0.00553 -0.02029 0.08866 -0.07959 0.01009
15 0.02873 -0.00399 0.01940 0.03461 0.01151 0.00832
16 0.01307 -0.05004 0.00400 -0.08249 0.06848 0.06183
17 0.00299 -0.02605 0.00084 -0.05223 0.01647 0.03722
18 0.00393 0.00675 0.00164 0.01689 -0.01345 -0.01620
19 0.01826 0.01921 -0.00346 0.08120 -0.11595 0.00985
20 0.00048 0.01437 0.01794 -0.01257 0.08208 -0.00395
21 -0.00502 -0.00585 0.00085 -0.02175 0.03598 -0.00779
22 -0.01823 0.02622 -0.00039 -0.00983 0.02371 -0.00530
23 0.01334 -0.04537 -0.01290 0.04155 -0.08560 -0.08673
24 0.00137 0.00130 0.00012 0.00146 -0.00138 0.00533
25 0.02799 0.04723 0.01875 -0.00380 0.06617 0.03046
26 -0.02680 0.02042 -0.00552 -0.04840 0.02544 0.01063
27 -0.00686 -0.01480 -0.00733 0.00348 -0.02287 -0.00925
28 -0.00741 -0.04586 -0.01474 0.01065 -0.05702 -0.08304
29 -0.01326 0.02072 0.01173 -0.01891 0.02807 0.03130
30 0.00049 0.01354 0.00269 -0.00294 0.01423 0.02036
31 -0.32436 -0.01294 -0.24165 0.17617 0.12613 0.01471
32 -0.50367 -0.01981 -0.39515 0.24217 0.19346 0.00753
33 -0.16670 -0.00565 -0.18522 0.04802 0.06873 -0.01183
34 0.29845 0.04833 -0.36864 -0.02753 0.05096 -0.01308
35 0.47309 0.06566 -0.58720 -0.09602 0.02607 0.00304
36 0.15078 0.01954 -0.18922 0.06861 0.07720 -0.00818
37 0.14941 -0.19150 0.07765 0.05218 0.27044 -0.46097
38 0.11900 -0.13853 0.05866 0.03742 0.16839 -0.32997
39 -0.08956 0.10726 -0.03431 0.00462 -0.09954 0.13283
40 -0.00476 0.00141 0.00354 -0.00519 0.00801 -0.01013
41 0.08394 -0.31664 -0.02843 0.00286 -0.18375 0.46839
42 0.03201 -0.05924 0.01048 0.00255 -0.03548 -0.00317
43 0.13043 0.51588 0.07813 0.19120 0.02774 0.15192
44 0.03969 0.32624 0.03385 0.07913 -0.00359 0.08997
45 -0.03374 -0.13036 -0.01936 -0.05586 0.00204 -0.03615
46 0.05689 -0.44845 -0.00330 0.13572 0.05188 0.29123
47 -0.05198 0.23879 0.00682 -0.09108 -0.03075 -0.17129
48 -0.01464 0.11625 0.01539 -0.04999 -0.00049 -0.06871
37 38 39 40 41 42
P.Frequency 1386.94 1453.65 1474.47 1514.13 1582.40 1673.56
1 0.00057 0.00041 -0.00130 -0.00028 -0.00022 -0.00010
2 0.00010 0.00034 -0.00162 0.00015 -0.00046 0.00067
3 0.00097 0.00124 -0.00327 -0.00019 -0.00030 0.00016
4 0.00696 0.00082 0.01661 -0.00396 0.00651 -0.01621
5 0.00881 -0.01206 0.03970 -0.00015 0.00134 0.00318
6 0.00752 0.02691 -0.06872 -0.00615 -0.00436 0.00235
7 -0.05090 -0.02528 -0.02525 0.03040 -0.02895 0.14647
8 -0.03028 -0.00036 -0.00672 -0.02677 0.01792 -0.16712
9 0.01373 0.01085 0.00136 0.00225 0.00583 0.00181
10 0.01576 -0.00008 0.00735 -0.02460 0.00472 -0.08504
11 -0.00316 0.00327 -0.00538 0.02597 -0.00818 0.11180
12 -0.00236 -0.00153 0.00060 -0.00092 0.00054 -0.00743
13 0.04020 0.07946 0.02643 0.01579 0.08687 -0.00505
14 0.16858 0.01133 0.02939 -0.08762 -0.06059 0.03449
15 -0.01175 -0.02414 -0.00743 -0.00244 -0.02317 -0.00038
16 0.04177 -0.09280 -0.03271 0.02727 -0.06412 -0.02029
17 -0.06736 -0.06044 -0.03156 0.03232 -0.00240 -0.02287
18 -0.01663 0.01957 0.00629 -0.00299 0.01719 0.00669
19 -0.10322 0.01931 0.00293 -0.03000 0.05634 0.01530
20 0.03586 0.05764 0.02884 -0.00068 -0.04131 0.00607
21 0.03387 -0.00462 -0.00038 0.00987 -0.01895 -0.00415
22 0.03851 0.01683 0.00586 0.05832 -0.03083 -0.01209
23 0.01159 -0.10967 -0.05153 0.05686 0.08118 -0.00764
24 -0.01182 0.00018 0.00024 -0.02320 0.01038 0.00345
25 -0.00424 -0.03831 -0.01047 -0.14185 0.08883 0.03618
26 -0.03623 0.02347 0.01416 -0.11476 -0.03074 0.01478
27 0.00220 0.01277 0.00326 0.03879 -0.02333 -0.01111
28 -0.02611 -0.00764 0.00085 0.02334 -0.14982 -0.03438
29 -0.03461 0.01193 -0.00550 0.08366 0.07459 -0.00393
30 0.00750 0.00258 0.00093 -0.00544 0.03935 0.00774
31 -0.01849 0.12300 -0.35714 -0.00229 -0.03194 0.04371
32 -0.06782 -0.03448 0.03114 0.03432 -0.01763 0.05937
33 -0.06603 -0.20304 0.52291 0.04575 0.02791 -0.00399
34 -0.04097 -0.11141 0.28404 0.02031 0.01941 -0.01132
35 0.02933 0.14253 -0.32317 -0.03246 0.01067 -0.07983
36 -0.05918 -0.17906 0.42186 0.03609 0.00935 0.03096
37 0.01709 0.35608 0.11534 0.00980 0.10208 0.03518
38 -0.08367 0.23548 0.06544 0.03516 0.09900 0.00726
39 -0.01508 -0.04770 -0.01452 -0.03986 0.00075 -0.02043
40 0.03180 -0.00610 -0.00401 0.07528 -0.02100 -0.00960
41 -0.32274 0.41197 0.15266 0.00859 -0.17903 -0.00762
42 -0.03341 -0.04816 -0.01886 0.00723 0.00878 0.01288
43 0.11954 0.12057 0.03322 0.35169 0.01180 -0.03916
44 0.03602 0.13337 0.04307 0.21407 -0.09045 -0.03778
45 -0.03745 -0.03254 -0.00612 -0.10040 -0.00540 0.01539
46 0.30012 0.07170 0.04458 0.19161 0.27105 0.02505
47 -0.21545 -0.02191 -0.02761 0.00316 -0.15301 -0.03595
48 -0.07822 -0.03326 -0.03391 -0.05470 -0.07453 0.00128
43 44 45 46 47 48
P.Frequency 3037.46 3098.34 3103.20 3113.00 3166.81 3180.90
1 -0.00002 -0.00004 0.00000 -0.00013 -0.00001 -0.00017
2 -0.00001 -0.00004 0.00000 -0.00017 -0.00001 0.00013
3 -0.00001 -0.00000 -0.00000 0.00001 -0.00004 0.00001
4 -0.00022 0.00018 -0.00069 0.01015 0.01937 0.07572
5 0.00017 0.00336 -0.00077 0.01594 -0.01082 -0.04748
6 0.00028 -0.00858 0.00322 -0.05997 -0.00459 -0.00460
7 0.00001 0.00038 0.00145 -0.00022 0.00123 0.00216
8 -0.00020 -0.00024 -0.00146 -0.00128 0.00003 -0.00084
9 0.00000 -0.00000 -0.00013 0.00048 -0.00033 -0.00050
10 -0.00014 -0.00006 -0.00031 -0.00022 -0.00058 -0.00047
11 0.00015 0.00007 0.00102 0.00027 0.00027 0.00026
12 -0.00001 -0.00000 -0.00006 0.00007 0.00012 0.00020
13 -0.00000 -0.00034 0.00139 0.00013 0.00200 -0.00085
14 0.00050 -0.00088 0.00013 0.00053 -0.00169 0.00022
15 -0.00015 -0.00000 -0.00046 -0.00011 -0.00045 0.00017
16 -0.00041 0.00374 0.03996 0.00163 -0.00011 -0.00024
17 0.00117 -0.00520 -0.06721 -0.00270 -0.00214 0.00017
18 0.00036 -0.00167 -0.01948 -0.00080 -0.00017 0.00003
19 -0.00051 0.00045 -0.00033 -0.00006 0.00014 0.00013
20 0.00068 0.00036 0.00001 0.00002 0.00012 0.00019
21 0.00003 -0.00020 0.00027 0.00008 -0.00010 -0.00001
22 -0.07362 -0.01573 -0.00027 0.00205 -0.00156 0.00003
23 -0.00253 -0.00187 0.00080 0.00031 -0.00138 0.00038
24 0.02757 0.00580 0.00005 -0.00081 0.00064 0.00003
25 0.00756 -0.04080 0.00378 0.00671 -0.00928 0.00138
26 -0.01065 0.06586 -0.00479 -0.01035 0.01102 -0.00176
27 -0.00196 0.01123 -0.00089 -0.00180 0.00264 -0.00049
28 0.00112 -0.00357 -0.00158 -0.00180 0.03608 -0.00883
29 -0.00012 -0.01085 -0.00015 -0.00243 0.07014 -0.01709
30 -0.00017 0.00048 0.00028 0.00051 -0.00675 0.00150
31 -0.00022 0.07108 -0.02179 0.43250 -0.09158 -0.47290
32 0.00007 -0.06100 0.01999 -0.37059 0.08037 0.41640
33 0.00035 0.04358 -0.01382 0.26636 -0.06107 -0.30797
34 0.00263 -0.07149 0.02830 -0.54143 -0.13647 -0.43661
35 -0.00094 0.02587 -0.01122 0.19567 0.04639 0.14919
36 -0.00222 0.05671 -0.02237 0.43870 0.11549 0.36849
37 0.00798 -0.03810 -0.48631 -0.01947 -0.00882 0.00190
38 -0.01362 0.06109 0.78486 0.03077 0.01819 -0.00295
39 -0.00289 0.01921 0.23212 0.00884 0.00535 -0.00102
40 0.88013 0.16379 0.00214 -0.02233 0.01677 0.00124
41 0.00005 0.00328 0.00158 -0.00120 0.00234 0.00012
42 -0.32992 -0.06210 -0.00086 0.00778 -0.00675 0.00005
43 -0.09357 0.47191 -0.04266 -0.07612 0.07637 -0.01083
44 0.15211 -0.77012 0.05740 0.12129 -0.11921 0.01613
45 0.02605 -0.12962 0.01203 0.02120 -0.02165 0.00318
46 -0.00728 0.06832 0.00471 0.01360 -0.41657 0.10321
47 -0.00892 0.13948 0.00552 0.02524 -0.80953 0.20075
48 -0.00010 -0.01173 -0.00201 -0.00091 0.07658 -0.01979
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.199 0.080 0.351
2 0.000 || -0.146 -0.213 0.001
3 0.000 || -0.243 0.005 0.076
4 0.000 || -0.048 0.006 -0.372
5 0.000 || -0.213 -0.114 -0.246
6 0.000 || 0.216 -0.380 -0.001
7 43.694 || -0.087 -0.057 0.191
8 59.524 || 0.155 -0.215 0.279
9 140.124 || -0.144 -0.089 -0.166
10 184.342 || 0.009 0.029 -0.103
11 223.892 || 0.075 0.094 -0.016
12 306.303 || -1.326 -0.674 0.196
13 369.005 || 0.201 0.447 0.100
14 411.774 || 0.117 -0.069 -0.594
15 483.118 || 0.128 -0.036 -0.008
16 546.948 || 0.234 0.406 0.272
17 606.510 || -0.373 -0.267 0.231
18 635.465 || 1.399 0.857 0.093
19 701.427 || 0.147 0.265 0.693
20 727.092 || -0.944 -0.686 0.712
21 745.777 || 0.181 -0.028 0.272
22 805.129 || -0.452 -0.119 0.473
23 879.487 || -0.477 -0.024 0.156
24 914.566 || 0.368 0.097 -0.110
25 930.205 || 1.206 0.469 -0.069
26 958.044 || 0.594 0.408 -0.117
27 995.687 || -0.176 -0.208 0.061
28 1006.369 || 0.330 0.219 -0.091
29 1035.709 || 0.100 0.346 -0.125
30 1120.983 || -0.079 0.380 -0.060
31 1146.430 || 1.000 -0.162 -0.122
32 1189.198 || -0.563 -0.414 0.062
33 1260.699 || 1.048 0.434 0.229
34 1284.347 || 0.414 0.749 -0.274
35 1295.926 || 1.210 -0.130 -0.572
36 1343.603 || 0.281 -0.106 -0.154
37 1386.938 || -0.565 -0.433 0.124
38 1453.648 || -1.118 -0.314 0.185
39 1474.466 || -0.752 -0.418 0.284
40 1514.135 || 1.611 -0.215 -0.347
41 1582.403 || -1.808 0.064 0.449
42 1673.561 || 2.898 -0.960 -0.388
43 3037.459 || -1.411 0.331 0.506
44 3098.340 || -1.022 1.263 0.205
45 3103.201 || 0.448 -0.648 -0.246
46 3112.995 || 0.349 -0.150 -0.545
47 3166.811 || 0.178 0.692 -0.067
48 3180.904 || 0.445 -0.223 -0.083
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.007334 0.169 7.150 1.834
2 0.000 || 0.002898 0.067 2.825 0.724
3 0.000 || 0.002810 0.065 2.739 0.702
4 0.000 || 0.006104 0.141 5.951 1.526
5 0.000 || 0.005149 0.119 5.020 1.287
6 0.000 || 0.008287 0.191 8.078 2.072
7 43.694 || 0.002044 0.047 1.993 0.511
8 59.524 || 0.006408 0.148 6.247 1.602
9 140.124 || 0.002435 0.056 2.373 0.609
10 184.342 || 0.000502 0.012 0.489 0.125
11 223.892 || 0.000634 0.015 0.618 0.159
12 306.303 || 0.097591 2.252 95.137 24.398
13 369.005 || 0.010846 0.250 10.574 2.712
14 411.774 || 0.016084 0.371 15.679 4.021
15 483.118 || 0.000772 0.018 0.752 0.193
16 546.948 || 0.012712 0.293 12.392 3.178
17 606.510 || 0.011442 0.264 11.155 2.861
18 635.465 || 0.117100 2.702 114.155 29.275
19 701.427 || 0.024819 0.573 24.195 6.205
20 727.092 || 0.080974 1.868 78.938 20.244
21 745.777 || 0.004668 0.108 4.551 1.167
22 805.129 || 0.019151 0.442 18.669 4.788
23 879.487 || 0.010935 0.252 10.660 2.734
24 914.566 || 0.006788 0.157 6.618 1.697
25 930.205 || 0.072749 1.678 70.919 18.187
26 958.044 || 0.023112 0.533 22.531 5.778
27 995.687 || 0.003376 0.078 3.291 0.844
28 1006.369 || 0.007160 0.165 6.980 1.790
29 1035.709 || 0.006299 0.145 6.141 1.575
30 1120.983 || 0.006694 0.154 6.525 1.673
31 1146.430 || 0.045101 1.041 43.967 11.275
32 1189.198 || 0.021327 0.492 20.791 5.332
33 1260.699 || 0.058034 1.339 56.574 14.509
34 1284.347 || 0.035015 0.808 34.134 8.754
35 1295.926 || 0.078371 1.808 76.400 19.593
36 1343.603 || 0.004935 0.114 4.811 1.234
37 1386.938 || 0.022623 0.522 22.054 5.656
38 1453.648 || 0.059914 1.382 58.408 14.979
39 1474.466 || 0.035596 0.821 34.701 8.899
40 1514.135 || 0.119794 2.764 116.781 29.949
41 1582.403 || 0.150667 3.476 146.878 37.667
42 1673.561 || 0.410452 9.469 400.129 102.613
43 3037.459 || 0.102070 2.355 99.503 25.518
44 3098.340 || 0.116198 2.681 113.276 29.050
45 3103.201 || 0.029532 0.681 28.789 7.383
46 3112.995 || 0.019112 0.441 18.632 4.778
47 3166.811 || 0.022350 0.516 21.788 5.588
48 3180.904 || 0.011026 0.254 10.748 2.756
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 19133.3s wall: 19178.6s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
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 17.000 1.750
2 6.000 2.096
3 6.000 2.096
4 8.000 1.576
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 6.000 1.635
9 6.000 1.635
10 6.000 1.635
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.51510610 -3.40521403 -0.34671067 1.750
2 -2.99109321 -1.38511844 2.02592230 2.096
3 -1.87400483 1.01692054 0.82912608 2.096
4 -3.27815218 2.85728411 0.71356864 1.576
5 0.79019260 1.01600250 0.08662624 1.635
6 2.09945484 3.33998269 -0.15116651 1.635
7 4.63357211 3.57326723 -0.90839906 1.635
8 5.82592016 1.22939656 -1.31813962 1.635
9 4.67584827 -1.12691708 -0.90685242 1.635
10 2.14776614 -1.25104375 -0.24497162 1.635
11 -1.60571106 -2.57130481 2.95468231 1.172
12 -4.48890843 -0.83804943 3.31151163 1.172
13 1.02065649 5.01132153 0.35920732 1.172
14 7.75697185 1.19196573 -2.04128865 1.172
15 5.73017447 -2.86702453 -1.19582071 1.172
16 1.22480051 -3.06859040 -0.08595471 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 88, 0 ) 0
2 ( 60, 0 ) 0
3 ( 47, 0 ) 0
4 ( 66, 0 ) 0
5 ( 22, 0 ) 0
6 ( 43, 0 ) 0
7 ( 65, 0 ) 0
8 ( 42, 0 ) 0
9 ( 48, 0 ) 0
10 ( 42, 0 ) 0
11 ( 32, 0 ) 0
12 ( 30, 0 ) 0
13 ( 64, 0 ) 0
14 ( 71, 0 ) 0
15 ( 70, 0 ) 0
16 ( 55, 0 ) 0
number of -cosmo- surface points = 845
molecular surface = 163.694 angstrom**2
molecular volume = 90.056 angstrom**3
G(cav/disp) = 1.678 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 358
number of shells: 150
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Cl 1.00 88 19.0 590
C 0.70 49 18.0 434
O 0.60 49 17.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 799
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
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.12927E-06
Largest S eigenvalue : 4.72646E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.13D-06 2.80D-06 4.73D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C8Cl1H6O1 charge=-1 mult=1
Time after variat. SCF: 24567.7
Time prior to 1st pass: 24567.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246358
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -844.0056530523 -1.37D+03 3.90D-07 2.37D-09 24594.3
d= 0,ls=0.0,diis 2 -844.0056530522 1.28D-10 2.31D-07 3.74D-09 24620.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62242942
Stack Space remaining (MW): 62.26 62256892
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -844.0989528596 -9.33D-02 1.19D-02 2.68D-02 24652.5
d= 0,ls=0.0,diis 2 -844.1056649405 -6.71D-03 1.07D-03 3.68D-02 24684.7
d= 0,ls=0.0,diis 3 -844.1109302169 -5.27D-03 8.75D-04 2.43D-03 24717.1
d= 0,ls=0.0,diis 4 -844.1112862980 -3.56D-04 1.88D-04 1.03D-03 24749.5
d= 0,ls=0.0,diis 5 -844.1113557169 -6.94D-05 8.95D-05 2.05D-04 24781.8
d= 0,ls=0.0,diis 6 -844.1113821734 -2.65D-05 2.49D-05 1.88D-05 24814.4
d= 0,ls=0.0,diis 7 -844.1113911232 -8.95D-06 1.00D-05 1.47D-06 24846.5
d= 0,ls=0.0,diis 8 -844.1113922491 -1.13D-06 3.87D-06 2.68D-07 24878.8
d= 0,ls=0.0,diis 9 -844.1113923886 -1.40D-07 1.93D-06 2.81D-08 24910.9
Total DFT energy = -844.111392388638
One electron energy = -2232.857718066702
Coulomb energy = 928.498377234011
Exchange-Corr. energy = -82.713519910717
Nuclear repulsion energy = 530.775498272631
COSMO energy = 12.185970082138
Numeric. integr. density = 79.999962334099
Total iterative time = 343.1s
COSMO solvation results
-----------------------
gas phase energy = -844.005653052179
sol phase energy = -844.111392388638
(electrostatic) solvation energy = 0.105739336460 ( 66.35 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015669D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.653934 1 Cl s 1 0.411634 1 Cl s
Vector 2 Occ=2.000000D+00 E=-1.914439D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.552673 4 O s 97 0.463349 4 O s
105 0.041059 4 O s
Vector 3 Occ=2.000000D+00 E=-1.029196D+01
MO Center= -9.9D-01, 5.4D-01, 4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.565256 3 C s 68 0.452997 3 C s
76 0.065647 3 C s 72 0.031232 3 C s
Vector 4 Occ=2.000000D+00 E=-1.024913D+01
MO Center= -1.6D+00, -7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.565223 2 C s 39 0.453227 2 C s
47 0.072215 2 C s 43 0.027557 2 C s
Vector 5 Occ=2.000000D+00 E=-1.019413D+01
MO Center= 4.2D-01, 5.3D-01, 4.5D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.564429 5 C s 126 0.452018 5 C s
134 0.055242 5 C s 130 0.035855 5 C s
270 0.028285 10 C s 225 -0.027422 8 C s
Vector 6 Occ=2.000000D+00 E=-1.018893D+01
MO Center= 1.1D+00, -6.6D-01, -1.3D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.564160 10 C s 271 0.451945 10 C s
279 0.043828 10 C s 196 -0.039800 7 C s
275 0.038229 10 C s 125 -0.028350 5 C s
Vector 7 Occ=2.000000D+00 E=-1.017957D+01
MO Center= 2.5D+00, -5.9D-01, -4.8D-01, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.562788 9 C s 242 0.450974 9 C s
250 0.058333 9 C s 212 0.048051 8 C s
213 0.038603 8 C s 246 0.034024 9 C s
225 0.032627 8 C s
Vector 8 Occ=2.000000D+00 E=-1.017735D+01
MO Center= 1.1D+00, 1.8D+00, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.565109 6 C s 155 0.452792 6 C s
163 0.056864 6 C s 159 0.034544 6 C s
167 -0.027206 6 C s 254 -0.026145 9 C s
Vector 9 Occ=2.000000D+00 E=-1.017645D+01
MO Center= 3.1D+00, 6.4D-01, -7.0D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.563116 8 C s 213 0.451264 8 C s
221 0.066394 8 C s 225 -0.058209 8 C s
241 -0.048146 9 C s 242 -0.038468 9 C s
217 0.031548 8 C s 196 0.025010 7 C s
Vector 10 Occ=2.000000D+00 E=-1.013123D+01
MO Center= 2.5D+00, 1.9D+00, -4.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.565166 7 C s 184 0.453180 7 C s
196 -0.059037 7 C s 192 0.045488 7 C s
188 0.037981 7 C s 254 0.033399 9 C s
225 0.027963 8 C s
Vector 11 Occ=2.000000D+00 E=-9.480661D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.612197 1 Cl s 3 0.500769 1 Cl s
2 -0.327285 1 Cl s 1 -0.121775 1 Cl s
Vector 12 Occ=2.000000D+00 E=-7.245088D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.822911 1 Cl pz 8 0.733496 1 Cl py
7 0.553432 1 Cl px 12 0.222524 1 Cl pz
11 0.198347 1 Cl py 10 0.149657 1 Cl px
15 0.035359 1 Cl pz 14 0.031506 1 Cl py
Vector 13 Occ=2.000000D+00 E=-7.235482D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.906816 1 Cl pz 8 -0.769971 1 Cl py
7 -0.327900 1 Cl px 12 0.245130 1 Cl pz
11 -0.208140 1 Cl py 10 -0.088640 1 Cl px
15 0.038296 1 Cl pz 14 -0.032503 1 Cl py
Vector 14 Occ=2.000000D+00 E=-7.235276D+00
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.052935 1 Cl px 8 -0.625621 1 Cl py
10 0.284629 1 Cl px 11 -0.169116 1 Cl py
9 -0.150480 1 Cl pz 13 0.044434 1 Cl px
12 -0.040678 1 Cl pz 14 -0.026407 1 Cl py
Vector 15 Occ=2.000000D+00 E=-1.070743D+00
MO Center= -1.5D+00, 1.2D+00, 4.0D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.475612 4 O s 105 0.334909 4 O s
72 0.214242 3 C s 97 -0.163615 4 O s
96 -0.106186 4 O s 68 -0.095815 3 C s
76 0.093836 3 C s 103 -0.087990 4 O py
74 0.076280 3 C py 70 0.067466 3 C py
Vector 16 Occ=2.000000D+00 E=-8.738362D-01
MO Center= -1.7D+00, -1.2D+00, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.542516 1 Cl s 4 -0.304605 1 Cl s
43 0.247154 2 C s 6 0.211434 1 Cl s
3 -0.169059 1 Cl s 101 -0.093235 4 O s
275 0.091190 10 C s 39 -0.085782 2 C s
130 0.083911 5 C s 2 0.082784 1 Cl s
Vector 17 Occ=2.000000D+00 E=-8.564205D-01
MO Center= 1.0D+00, 1.4D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -0.236554 5 C s 5 0.227705 1 Cl s
275 -0.225931 10 C s 246 -0.196491 9 C s
159 -0.181088 6 C s 217 -0.168297 8 C s
4 -0.127658 1 Cl s 188 -0.125276 7 C s
6 0.090401 1 Cl s 126 0.087626 5 C s
Vector 18 Occ=2.000000D+00 E=-7.697686D-01
MO Center= 9.3D-01, 2.0D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.235851 5 C s 217 -0.236329 8 C s
246 -0.215252 9 C s 5 -0.192043 1 Cl s
72 0.192116 3 C s 101 -0.124801 4 O s
188 -0.113632 7 C s 105 -0.111714 4 O s
4 0.108239 1 Cl s 43 0.102980 2 C s
Vector 19 Occ=2.000000D+00 E=-7.408831D-01
MO Center= 1.3D+00, 5.8D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.289011 6 C s 275 -0.233180 10 C s
188 0.214875 7 C s 246 -0.198598 9 C s
163 0.120093 6 C s 5 0.118916 1 Cl s
155 -0.109097 6 C s 250 -0.092837 9 C s
196 0.091093 7 C s 43 -0.090103 2 C s
Vector 20 Occ=2.000000D+00 E=-7.157017D-01
MO Center= -4.7D-01, -3.6D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.321601 2 C s 5 0.307192 1 Cl s
217 -0.175964 8 C s 4 -0.172098 1 Cl s
6 0.154500 1 Cl s 275 0.153024 10 C s
72 -0.122264 3 C s 188 -0.122250 7 C s
130 0.118424 5 C s 47 -0.112779 2 C s
Vector 21 Occ=2.000000D+00 E=-6.340874D-01
MO Center= 6.9D-01, 3.7D-01, 2.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.214939 8 C s 72 0.210411 3 C s
159 -0.165267 6 C s 43 -0.159603 2 C s
275 -0.148029 10 C s 130 0.121154 5 C s
131 -0.121307 5 C px 73 0.108505 3 C px
5 0.106141 1 Cl s 101 -0.098173 4 O s
Vector 22 Occ=2.000000D+00 E=-5.962747D-01
MO Center= 1.6D+00, 4.1D-01, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.236888 9 C s 188 -0.195278 7 C s
159 0.172622 6 C s 275 -0.164659 10 C s
132 0.139828 5 C py 219 -0.129049 8 C py
250 0.126824 9 C s 340 0.108499 15 H s
128 0.098503 5 C py 276 0.096512 10 C px
Vector 23 Occ=2.000000D+00 E=-5.506138D-01
MO Center= 1.2D-01, 3.3D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.232991 3 C s 130 -0.166536 5 C s
105 -0.156030 4 O s 188 0.155940 7 C s
101 -0.145525 4 O s 76 0.131208 3 C s
51 -0.127083 2 C s 277 -0.108707 10 C py
103 -0.106963 4 O py 217 -0.105641 8 C s
Vector 24 Occ=2.000000D+00 E=-5.230698D-01
MO Center= 1.5D-01, 3.4D-02, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.141970 2 C s 277 -0.133448 10 C py
103 0.126608 4 O py 350 0.126757 16 H s
45 -0.123311 2 C py 73 0.122047 3 C px
105 0.107334 4 O s 131 -0.101934 5 C px
300 0.101941 11 H s 167 -0.100634 6 C s
Vector 25 Occ=2.000000D+00 E=-4.810749D-01
MO Center= 1.7D-01, 4.6D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.168421 4 O px 74 0.150931 3 C py
51 0.137990 2 C s 106 0.136644 4 O px
45 -0.119304 2 C py 98 0.118376 4 O px
276 0.108093 10 C px 70 0.104442 3 C py
218 -0.103656 8 C px 135 -0.102668 5 C px
Vector 26 Occ=2.000000D+00 E=-4.797287D-01
MO Center= -2.4D-02, 3.1D-01, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.147245 2 C px 105 0.137985 4 O s
74 -0.128737 3 C py 103 0.123834 4 O py
101 0.122196 4 O s 310 -0.113955 12 H s
102 -0.111857 4 O px 40 0.103689 2 C px
330 -0.103969 14 H s 218 -0.100241 8 C px
Vector 27 Occ=2.000000D+00 E=-4.601507D-01
MO Center= -1.6D+00, -3.3D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.199802 1 Cl py 75 -0.179809 3 C pz
18 0.173351 1 Cl pz 6 -0.169793 1 Cl s
104 -0.169528 4 O pz 108 -0.146003 4 O pz
46 -0.136309 2 C pz 16 0.135074 1 Cl px
8 -0.130276 1 Cl py 71 -0.118954 3 C pz
Vector 28 Occ=2.000000D+00 E=-4.485591D-01
MO Center= -4.8D-01, 5.0D-02, 4.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -0.159749 4 O py 44 0.155442 2 C px
73 -0.136884 3 C px 105 -0.134427 4 O s
310 -0.118565 12 H s 248 0.114429 9 C py
99 -0.113262 4 O py 107 -0.111844 4 O py
300 0.112333 11 H s 40 0.110967 2 C px
Vector 29 Occ=2.000000D+00 E=-4.326568D-01
MO Center= 7.9D-01, 3.2D-01, -4.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.159331 10 C px 132 0.157351 5 C py
247 -0.152328 9 C px 160 -0.137814 6 C px
219 0.127641 8 C py 189 0.117978 7 C px
272 0.111367 10 C px 128 0.109160 5 C py
243 -0.108872 9 C px 46 -0.104696 2 C pz
Vector 30 Occ=2.000000D+00 E=-4.263018D-01
MO Center= 1.4D+00, 2.7D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.190342 9 C py 161 0.175796 6 C py
340 -0.155027 15 H s 244 0.132747 9 C py
339 -0.125594 15 H s 157 0.122651 6 C py
320 0.119551 13 H s 252 0.115237 9 C py
131 -0.108079 5 C px 130 -0.101409 5 C s
Vector 31 Occ=2.000000D+00 E=-4.012291D-01
MO Center= -1.2D+00, -3.8D-02, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.205079 1 Cl pz 104 0.205036 4 O pz
51 -0.187290 2 C s 108 0.179800 4 O pz
17 0.167243 1 Cl py 100 0.140322 4 O pz
9 -0.131384 1 Cl pz 46 -0.128993 2 C pz
75 0.127033 3 C pz 16 0.125534 1 Cl px
Vector 32 Occ=2.000000D+00 E=-3.868685D-01
MO Center= 1.6D+00, -5.2D-02, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.199383 10 C py 350 -0.154831 16 H s
218 0.141820 8 C px 273 0.140562 10 C py
281 0.137473 10 C py 132 -0.135568 5 C py
349 -0.135940 16 H s 161 0.114577 6 C py
330 0.114196 14 H s 248 -0.108112 9 C py
Vector 33 Occ=2.000000D+00 E=-3.676881D-01
MO Center= 1.1D+00, 5.2D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.155111 10 C pz 104 0.153912 4 O pz
249 -0.144331 9 C pz 220 -0.139970 8 C pz
108 0.137407 4 O pz 162 -0.123979 6 C pz
133 -0.122494 5 C pz 282 -0.112685 10 C pz
100 0.105179 4 O pz 253 -0.104257 9 C pz
Vector 34 Occ=2.000000D+00 E=-3.407027D-01
MO Center= 1.5D+00, 7.7D-01, -3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.160350 6 C px 218 0.152774 8 C px
189 -0.147516 7 C px 17 0.137398 1 Cl py
168 0.128525 6 C px 320 -0.120009 13 H s
330 0.115826 14 H s 222 0.113049 8 C px
156 0.111580 6 C px 185 -0.109977 7 C px
Vector 35 Occ=2.000000D+00 E=-3.372930D-01
MO Center= -1.8D+00, -1.1D+00, -9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.375230 1 Cl pz 17 -0.300521 1 Cl py
80 0.263845 3 C s 21 0.253543 1 Cl pz
9 -0.233548 1 Cl pz 20 -0.207200 1 Cl py
254 -0.200111 9 C s 8 0.185625 1 Cl py
15 0.176553 1 Cl pz 82 -0.142776 3 C py
Vector 36 Occ=2.000000D+00 E=-3.249867D-01
MO Center= -2.1D+00, -1.5D+00, 4.3D-05, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.451778 1 Cl px 19 0.323340 1 Cl px
7 -0.281644 1 Cl px 17 -0.241107 1 Cl py
225 -0.230559 8 C s 13 0.214185 1 Cl px
284 0.214973 10 C px 255 0.191299 9 C px
196 0.184920 7 C s 80 0.183009 3 C s
Vector 37 Occ=2.000000D+00 E=-2.867636D-01
MO Center= -1.4D+00, 7.1D-01, 3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.248898 4 O px 102 0.246968 4 O px
103 0.194311 4 O py 107 0.188484 4 O py
98 0.172059 4 O px 77 -0.157527 3 C px
17 -0.149949 1 Cl py 104 -0.147024 4 O pz
108 -0.144243 4 O pz 99 0.136590 4 O py
Vector 38 Occ=2.000000D+00 E=-2.644868D-01
MO Center= 1.4D+00, 5.6D-01, -2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.209362 5 C pz 220 -0.184024 8 C pz
249 -0.179919 9 C pz 137 0.174947 5 C pz
224 -0.163001 8 C pz 253 -0.163453 9 C pz
162 0.144037 6 C pz 129 0.137088 5 C pz
104 -0.129825 4 O pz 166 0.129898 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.548925D-01
MO Center= 1.7D+00, 7.6D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 -0.210562 10 C pz 191 0.197979 7 C pz
195 0.193150 7 C pz 282 -0.188068 10 C pz
162 0.165383 6 C pz 166 0.146556 6 C pz
274 -0.139643 10 C pz 187 0.134763 7 C pz
249 -0.115305 9 C pz 158 0.110433 6 C pz
Vector 40 Occ=2.000000D+00 E=-1.992080D-01
MO Center= 2.5D+00, 2.0D+00, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.460866 7 C s 194 0.379631 7 C py
225 -0.351173 8 C s 190 0.255044 7 C py
138 -0.245192 5 C s 192 0.205091 7 C s
283 0.197098 10 C s 186 0.185226 7 C py
193 0.181384 7 C px 188 0.176716 7 C s
Vector 41 Occ=0.000000D+00 E=-9.280863D-02
MO Center= -3.2D-01, 4.5D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.720107 7 C s 139 -0.371882 5 C px
138 -0.304876 5 C s 79 -0.294964 3 C pz
168 -0.261115 6 C px 22 -0.246622 1 Cl s
170 0.243993 6 C pz 75 -0.240622 3 C pz
51 -0.235942 2 C s 108 0.221964 4 O pz
Vector 42 Occ=0.000000D+00 E=-2.135170D-02
MO Center= -6.6D-01, -4.6D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.131831 2 C s 22 -1.850890 1 Cl s
139 1.680230 5 C px 254 -1.238695 9 C s
167 -1.149278 6 C s 322 -0.827148 13 H s
80 0.821199 3 C s 81 0.786867 3 C px
54 -0.760787 2 C pz 169 0.682380 6 C py
Vector 43 Occ=0.000000D+00 E=-1.473990D-02
MO Center= 1.8D+00, 4.4D-01, -3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.554091 9 C pz 254 0.542703 9 C s
286 -0.501894 10 C pz 51 0.489806 2 C s
139 -0.463150 5 C px 80 -0.459172 3 C s
199 -0.442120 7 C pz 138 -0.357394 5 C s
253 0.332407 9 C pz 170 0.321404 6 C pz
Vector 44 Occ=0.000000D+00 E=-6.881855D-03
MO Center= 2.7D-02, -8.9D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.668753 5 C px 51 4.227072 2 C s
80 3.152526 3 C s 225 3.096466 8 C s
254 -3.085545 9 C s 138 2.401014 5 C s
167 -2.099916 6 C s 81 1.746194 3 C px
141 -1.716934 5 C pz 285 -1.703018 10 C py
Vector 45 Occ=0.000000D+00 E= 5.780957D-03
MO Center= 1.5D+00, -4.2D-01, 8.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 3.640259 9 C s 196 -3.280911 7 C s
80 -3.044930 3 C s 284 -2.863104 10 C px
139 -2.812253 5 C px 312 -2.476805 12 H s
332 2.474173 14 H s 140 2.370134 5 C py
342 2.147834 15 H s 255 -2.085382 9 C px
Vector 46 Occ=0.000000D+00 E= 1.373792D-02
MO Center= 5.4D-01, 1.3D+00, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 7.746581 9 C s 196 -6.938782 7 C s
80 -4.847561 3 C s 284 -4.664846 10 C px
322 4.505092 13 H s 168 3.308333 6 C px
140 3.062825 5 C py 169 -2.897821 6 C py
225 2.766500 8 C s 139 -2.512295 5 C px
Vector 47 Occ=0.000000D+00 E= 2.305508D-02
MO Center= 9.6D-01, 1.2D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.474011 3 C s 254 -5.328113 9 C s
139 4.645121 5 C px 138 4.113271 5 C s
226 -3.885160 8 C px 225 3.787923 8 C s
332 3.770809 14 H s 51 -3.268623 2 C s
352 -3.249682 16 H s 285 -3.229431 10 C py
Vector 48 Occ=0.000000D+00 E= 2.983577D-02
MO Center= -7.7D-01, 1.6D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.361603 2 C s 302 -3.349348 11 H s
312 2.430694 12 H s 22 -2.131802 1 Cl s
322 -2.085982 13 H s 52 1.630681 2 C px
332 1.521407 14 H s 169 1.471459 6 C py
352 1.439443 16 H s 53 -1.393116 2 C py
Vector 49 Occ=0.000000D+00 E= 3.694234D-02
MO Center= 3.0D-01, -3.6D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.260913 3 C s 254 -3.841521 9 C s
138 3.808362 5 C s 139 3.562591 5 C px
196 -3.298743 7 C s 302 3.231583 11 H s
225 2.942040 8 C s 167 -2.668864 6 C s
285 -2.524999 10 C py 255 2.277385 9 C px
Vector 50 Occ=0.000000D+00 E= 3.869926D-02
MO Center= 1.4D+00, -6.1D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -5.906771 8 C s 51 5.500022 2 C s
342 5.292783 15 H s 196 4.433530 7 C s
226 4.355774 8 C px 138 -4.034512 5 C s
332 -3.881433 14 H s 256 3.453300 9 C py
312 2.871955 12 H s 352 -2.453668 16 H s
Vector 51 Occ=0.000000D+00 E= 4.702842D-02
MO Center= 9.8D-01, 5.5D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.040580 8 C s 196 -7.386171 7 C s
80 7.275945 3 C s 139 7.116889 5 C px
138 6.907120 5 C s 254 -6.704198 9 C s
283 -5.593977 10 C s 167 -4.667862 6 C s
198 2.368883 7 C py 51 1.984154 2 C s
Vector 52 Occ=0.000000D+00 E= 5.914494D-02
MO Center= -3.5D-01, 6.3D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -8.654001 9 C s 139 8.136185 5 C px
51 7.296395 2 C s 80 5.462302 3 C s
82 4.271298 3 C py 256 -4.055219 9 C py
283 -3.636090 10 C s 138 3.549485 5 C s
169 3.126268 6 C py 225 2.815903 8 C s
Vector 53 Occ=0.000000D+00 E= 6.379155D-02
MO Center= 5.8D-01, -4.8D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 8.399187 3 C s 225 -7.774450 8 C s
352 -6.044867 16 H s 283 5.703948 10 C s
256 5.537625 9 C py 285 -5.356653 10 C py
254 -5.133596 9 C s 284 4.553650 10 C px
342 3.914807 15 H s 51 -3.732379 2 C s
Vector 54 Occ=0.000000D+00 E= 6.802004D-02
MO Center= 4.1D-01, -1.6D-01, 3.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.878123 3 C s 283 4.798084 10 C s
256 4.327456 9 C py 225 -3.318479 8 C s
51 -3.275551 2 C s 285 -3.095292 10 C py
82 -2.998005 3 C py 352 -2.744539 16 H s
342 2.619602 15 H s 227 2.589842 8 C py
Vector 55 Occ=0.000000D+00 E= 7.104988D-02
MO Center= 5.3D-01, 1.5D-01, -1.3D-03, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.123166 7 C s 225 -11.637230 8 C s
284 9.038593 10 C px 254 -8.366507 9 C s
80 7.861619 3 C s 51 -7.808703 2 C s
140 -7.708564 5 C py 283 7.581893 10 C s
168 -6.821581 6 C px 255 6.433640 9 C px
Vector 56 Occ=0.000000D+00 E= 8.295039D-02
MO Center= -2.6D-01, -2.5D-01, 6.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.990978 7 C s 80 -8.880806 3 C s
138 -8.443946 5 C s 139 -6.950863 5 C px
254 4.724446 9 C s 168 -3.716679 6 C px
197 -3.556886 7 C px 225 -3.301678 8 C s
169 -3.088512 6 C py 283 2.792603 10 C s
Vector 57 Occ=0.000000D+00 E= 8.684298D-02
MO Center= -6.9D-01, -5.2D-01, 9.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -6.217362 3 C s 254 6.027506 9 C s
51 5.905489 2 C s 284 -4.361628 10 C px
196 -4.125814 7 C s 140 3.723362 5 C py
255 -2.820530 9 C px 22 -1.926104 1 Cl s
225 1.857820 8 C s 199 -1.792578 7 C pz
Vector 58 Occ=0.000000D+00 E= 9.581000D-02
MO Center= 2.4D-02, -3.7D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -9.904432 9 C s 51 9.466187 2 C s
196 7.912090 7 C s 284 5.613096 10 C px
81 5.160861 3 C px 139 5.170576 5 C px
225 -4.936887 8 C s 80 3.875382 3 C s
167 -3.750535 6 C s 140 -3.467857 5 C py
Vector 59 Occ=0.000000D+00 E= 1.001291D-01
MO Center= 1.0D-01, -3.3D-01, -1.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.600412 2 C s 81 10.861694 3 C px
139 10.911631 5 C px 167 -9.672998 6 C s
82 7.112964 3 C py 254 -5.246525 9 C s
255 5.147997 9 C px 83 -4.159813 3 C pz
342 -4.137658 15 H s 53 3.916170 2 C py
Vector 60 Occ=0.000000D+00 E= 1.084133D-01
MO Center= 9.5D-01, 1.6D-02, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 16.989742 3 C s 139 16.989739 5 C px
254 -13.387034 9 C s 167 -11.829021 6 C s
255 11.402295 9 C px 168 -10.464711 6 C px
225 9.575365 8 C s 138 9.101046 5 C s
285 -8.916025 10 C py 227 7.916881 8 C py
Vector 61 Occ=0.000000D+00 E= 1.106063D-01
MO Center= 4.2D-01, -6.3D-02, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 19.845245 9 C s 80 -17.910515 3 C s
139 -12.079219 5 C px 138 -10.151221 5 C s
225 -6.673701 8 C s 169 -6.135211 6 C py
284 -6.135411 10 C px 256 5.624418 9 C py
283 5.615895 10 C s 140 5.304942 5 C py
Vector 62 Occ=0.000000D+00 E= 1.173293D-01
MO Center= 1.1D+00, -2.4D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.319655 7 C s 225 6.622340 8 C s
168 -5.257423 6 C px 197 -5.119525 7 C px
140 -5.010312 5 C py 284 4.850767 10 C px
169 -4.692978 6 C py 332 -4.588630 14 H s
342 -4.381188 15 H s 167 -4.275849 6 C s
Vector 63 Occ=0.000000D+00 E= 1.214614D-01
MO Center= 2.0D-02, 1.2D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 15.306124 10 C px 254 -15.080917 9 C s
196 14.988393 7 C s 80 14.658254 3 C s
51 -13.455001 2 C s 168 -10.552266 6 C px
225 -7.655710 8 C s 197 -7.255121 7 C px
256 6.761762 9 C py 82 -6.562917 3 C py
Vector 64 Occ=0.000000D+00 E= 1.238777D-01
MO Center= 4.9D-02, -1.8D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.110335 9 C s 139 -8.811434 5 C px
167 8.495178 6 C s 225 -5.974128 8 C s
284 -5.695923 10 C px 312 -5.168086 12 H s
168 5.043739 6 C px 52 -4.761750 2 C px
283 4.622798 10 C s 80 -4.454237 3 C s
Vector 65 Occ=0.000000D+00 E= 1.282393D-01
MO Center= 2.5D+00, 8.3D-01, -3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 29.734893 8 C s 226 -14.491842 8 C px
138 12.539032 5 C s 283 -11.859800 10 C s
80 10.275623 3 C s 332 10.022495 14 H s
254 -9.929359 9 C s 168 -9.527588 6 C px
167 -8.288586 6 C s 139 7.080873 5 C px
Vector 66 Occ=0.000000D+00 E= 1.289832D-01
MO Center= 4.9D-01, 1.2D+00, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 19.975145 7 C s 51 16.548222 2 C s
254 -15.706077 9 C s 322 -8.705247 13 H s
169 8.032162 6 C py 140 -6.785378 5 C py
168 -6.575323 6 C px 283 -6.384406 10 C s
352 6.402685 16 H s 285 6.064148 10 C py
Vector 67 Occ=0.000000D+00 E= 1.345951D-01
MO Center= 1.5D+00, -4.5D-01, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.009777 2 C s 254 11.350405 9 C s
225 -10.415150 8 C s 80 -9.669452 3 C s
140 7.163069 5 C py 168 7.030136 6 C px
284 -6.017684 10 C px 196 -5.865716 7 C s
138 -5.621490 5 C s 22 -5.422655 1 Cl s
Vector 68 Occ=0.000000D+00 E= 1.363955D-01
MO Center= 9.0D-01, 5.4D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.626315 8 C s 80 7.092951 3 C s
169 6.271004 6 C py 81 6.107849 3 C px
139 5.521453 5 C px 254 -5.316628 9 C s
197 4.362412 7 C px 302 4.134203 11 H s
284 4.068152 10 C px 322 -3.341288 13 H s
Vector 69 Occ=0.000000D+00 E= 1.399064D-01
MO Center= 5.3D-01, -3.8D-01, 2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.964350 2 C s 225 -15.151343 8 C s
139 10.413290 5 C px 256 9.468282 9 C py
254 -8.554651 9 C s 284 8.309677 10 C px
80 8.104557 3 C s 285 -7.851383 10 C py
54 -7.718452 2 C pz 81 7.690801 3 C px
Vector 70 Occ=0.000000D+00 E= 1.424427D-01
MO Center= -7.8D-02, 5.4D-02, 9.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.358750 8 C s 51 -14.421595 2 C s
283 -7.131927 10 C s 81 -6.411095 3 C px
83 5.805300 3 C pz 139 -5.570562 5 C px
256 -4.990558 9 C py 284 -4.793656 10 C px
138 4.125331 5 C s 312 -3.963423 12 H s
Vector 71 Occ=0.000000D+00 E= 1.513810D-01
MO Center= 5.8D-01, -5.5D-01, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.219367 11 H s 352 -8.133296 16 H s
139 7.909918 5 C px 81 7.302885 3 C px
82 6.738888 3 C py 197 6.506223 7 C px
168 5.895737 6 C px 169 5.870928 6 C py
53 5.496261 2 C py 196 -5.517094 7 C s
Vector 72 Occ=0.000000D+00 E= 1.518316D-01
MO Center= 4.2D-01, -8.2D-01, 8.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.297295 2 C s 196 -10.911010 7 C s
81 7.994931 3 C px 302 7.892449 11 H s
168 7.780910 6 C px 22 -7.738276 1 Cl s
139 7.581544 5 C px 352 -6.792487 16 H s
138 6.461753 5 C s 256 -6.158696 9 C py
Vector 73 Occ=0.000000D+00 E= 1.611101D-01
MO Center= 1.2D+00, 6.1D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 18.839072 2 C s 227 -15.149851 8 C py
196 14.021450 7 C s 225 -10.885144 8 C s
82 10.464059 3 C py 197 9.182292 7 C px
254 -8.970672 9 C s 81 8.382163 3 C px
168 7.554257 6 C px 138 -6.708778 5 C s
Vector 74 Occ=0.000000D+00 E= 1.652386D-01
MO Center= 3.2D-01, 1.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.192674 7 C s 80 -8.616207 3 C s
285 7.350908 10 C py 256 -7.238860 9 C py
139 -6.442394 5 C px 81 -5.405965 3 C px
83 5.128264 3 C pz 168 -4.933745 6 C px
138 -4.863792 5 C s 22 -4.685247 1 Cl s
Vector 75 Occ=0.000000D+00 E= 1.697333D-01
MO Center= 9.2D-01, 4.2D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 10.848749 3 C s 255 10.417295 9 C px
284 8.857522 10 C px 139 7.909985 5 C px
254 -7.268041 9 C s 352 6.961923 16 H s
167 -6.816684 6 C s 226 -6.423016 8 C px
342 -6.440484 15 H s 168 -5.822204 6 C px
Vector 76 Occ=0.000000D+00 E= 1.805935D-01
MO Center= 7.5D-01, -2.3D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.110480 2 C s 80 -14.468983 3 C s
138 -9.379498 5 C s 139 6.415206 5 C px
82 6.155570 3 C py 22 -5.583922 1 Cl s
83 -5.542685 3 C pz 167 -5.157490 6 C s
196 5.090017 7 C s 352 4.917241 16 H s
Vector 77 Occ=0.000000D+00 E= 1.899486D-01
MO Center= 6.3D-01, -1.1D-02, -2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 32.075231 8 C s 254 -29.326532 9 C s
167 -19.413107 6 C s 283 -16.607937 10 C s
196 13.362325 7 C s 139 12.654325 5 C px
81 12.090615 3 C px 51 11.387494 2 C s
285 -11.086258 10 C py 140 -10.348749 5 C py
Vector 78 Occ=0.000000D+00 E= 1.963315D-01
MO Center= 4.2D-01, -3.4D-01, 6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.629531 2 C s 196 -15.758678 7 C s
22 -15.620409 1 Cl s 140 13.489533 5 C py
352 -12.432070 16 H s 285 -11.723954 10 C py
168 10.871389 6 C px 54 -8.523103 2 C pz
139 8.391123 5 C px 80 8.340516 3 C s
Vector 79 Occ=0.000000D+00 E= 2.022054D-01
MO Center= 1.3D+00, 6.3D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 45.891636 7 C s 254 -42.905418 9 C s
140 -20.575750 5 C py 168 -17.616674 6 C px
80 14.094193 3 C s 284 13.097911 10 C px
225 11.451399 8 C s 167 -11.103357 6 C s
283 -10.325828 10 C s 227 -8.214214 8 C py
Vector 80 Occ=0.000000D+00 E= 2.049685D-01
MO Center= -4.3D-02, -2.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 32.268871 8 C s 80 25.333452 3 C s
138 24.483834 5 C s 196 -22.740196 7 C s
51 -18.044171 2 C s 254 -14.353301 9 C s
283 -14.299001 10 C s 167 -9.213012 6 C s
139 9.104251 5 C px 226 -8.789922 8 C px
Vector 81 Occ=0.000000D+00 E= 2.091969D-01
MO Center= 9.4D-01, 4.9D-01, -8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -48.524881 7 C s 51 47.514803 2 C s
225 46.751379 8 C s 167 -33.973287 6 C s
139 23.839228 5 C px 283 -23.092178 10 C s
81 19.757218 3 C px 82 17.922724 3 C py
227 15.489088 8 C py 138 12.083164 5 C s
Vector 82 Occ=0.000000D+00 E= 2.121592D-01
MO Center= 5.9D-01, 5.9D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -44.706572 9 C s 80 41.056761 3 C s
139 26.570929 5 C px 138 22.618885 5 C s
51 -16.145262 2 C s 255 11.553285 9 C px
284 11.532813 10 C px 82 -10.963186 3 C py
140 -10.124480 5 C py 168 -9.321350 6 C px
Vector 83 Occ=0.000000D+00 E= 2.189629D-01
MO Center= 5.9D-02, -1.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -43.523167 9 C s 225 40.702496 8 C s
139 31.597136 5 C px 283 -27.135450 10 C s
167 -17.191956 6 C s 51 15.964659 2 C s
80 15.244789 3 C s 256 -14.688849 9 C py
138 13.021439 5 C s 168 -12.657952 6 C px
Vector 84 Occ=0.000000D+00 E= 2.294832D-01
MO Center= 1.7D+00, 6.3D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 45.287816 3 C s 196 -39.509383 7 C s
139 29.091038 5 C px 138 27.289891 5 C s
225 -23.231792 8 C s 168 20.537122 6 C px
255 19.305153 9 C px 169 19.144905 6 C py
81 18.011611 3 C px 285 -13.806735 10 C py
Vector 85 Occ=0.000000D+00 E= 2.376972D-01
MO Center= 6.4D-01, 5.7D-01, 3.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 57.477297 7 C s 225 -39.008769 8 C s
284 35.882663 10 C px 168 -33.628683 6 C px
283 33.181714 10 C s 138 -30.670781 5 C s
255 28.719234 9 C px 197 -28.569414 7 C px
167 -27.898532 6 C s 227 27.190293 8 C py
Vector 86 Occ=0.000000D+00 E= 2.429075D-01
MO Center= 9.9D-01, -5.9D-02, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 55.521846 8 C s 284 -45.829303 10 C px
283 -42.877170 10 C s 255 -41.631879 9 C px
227 -40.569227 8 C py 80 -37.784908 3 C s
167 37.921240 6 C s 256 -31.058330 9 C py
139 -25.430033 5 C px 197 23.392775 7 C px
Vector 87 Occ=0.000000D+00 E= 2.571172D-01
MO Center= 1.6D+00, 6.2D-01, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 65.040771 8 C py 168 -54.669115 6 C px
197 -51.519195 7 C px 283 42.010735 10 C s
255 41.673277 9 C px 167 -39.086540 6 C s
51 -35.341577 2 C s 254 34.648207 9 C s
169 -30.387267 6 C py 198 28.475656 7 C py
Vector 88 Occ=0.000000D+00 E= 2.684526D-01
MO Center= -4.0D-01, 9.3D-01, 3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -31.574949 8 C py 51 30.987096 2 C s
197 24.029923 7 C px 254 -22.956619 9 C s
255 -18.862222 9 C px 168 18.625654 6 C px
167 18.417416 6 C s 283 -18.257648 10 C s
169 17.068567 6 C py 198 -15.327230 7 C py
Vector 89 Occ=0.000000D+00 E= 2.745404D-01
MO Center= 1.7D-01, 7.4D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 57.258597 7 C s 168 -43.323149 6 C px
284 29.981047 10 C px 51 -26.523333 2 C s
197 -26.137040 7 C px 140 -21.714850 5 C py
283 20.074976 10 C s 138 -19.494260 5 C s
227 18.289163 8 C py 169 -18.006957 6 C py
Vector 90 Occ=0.000000D+00 E= 2.856661D-01
MO Center= 1.5D+00, 6.3D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 34.871986 3 C s 138 26.747879 5 C s
51 -24.867940 2 C s 254 -24.321537 9 C s
196 -19.602521 7 C s 169 16.906592 6 C py
139 15.323506 5 C px 226 -14.289723 8 C px
197 14.174623 7 C px 285 -10.155492 10 C py
Vector 91 Occ=0.000000D+00 E= 2.911601D-01
MO Center= -4.1D-01, -7.1D-02, 6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 33.425611 3 C s 51 -29.009878 2 C s
196 -27.094375 7 C s 138 24.660568 5 C s
254 -16.138717 9 C s 168 14.595961 6 C px
139 13.726151 5 C px 22 11.982321 1 Cl s
284 8.906645 10 C px 81 8.790163 3 C px
Vector 92 Occ=0.000000D+00 E= 2.955514D-01
MO Center= 1.0D+00, 1.7D-01, 9.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 34.521818 2 C s 196 -22.980793 7 C s
168 22.042202 6 C px 225 -21.102793 8 C s
254 16.240517 9 C s 22 -12.985130 1 Cl s
140 11.219008 5 C py 81 10.008769 3 C px
197 9.528284 7 C px 54 -7.553555 2 C pz
Vector 93 Occ=0.000000D+00 E= 2.991775D-01
MO Center= 5.6D-01, 1.8D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 49.549836 2 C s 283 -25.462337 10 C s
225 23.863786 8 C s 82 21.759607 3 C py
254 -19.976497 9 C s 256 -18.721005 9 C py
139 18.111289 5 C px 81 15.225114 3 C px
227 -14.255199 8 C py 167 -10.984982 6 C s
Vector 94 Occ=0.000000D+00 E= 3.020899D-01
MO Center= -8.1D-01, 1.0D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 26.220823 7 C s 168 -19.903937 6 C px
254 -16.094275 9 C s 51 14.397237 2 C s
167 -12.854258 6 C s 140 -11.810569 5 C py
139 10.682170 5 C px 225 9.391076 8 C s
197 -8.811395 7 C px 284 8.592704 10 C px
Vector 95 Occ=0.000000D+00 E= 3.197908D-01
MO Center= -4.0D-01, -4.9D-02, -2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 26.699519 2 C s 256 18.965544 9 C py
285 -18.062530 10 C py 225 -15.605858 8 C s
196 -13.747512 7 C s 81 12.756114 3 C px
284 11.207626 10 C px 283 11.024508 10 C s
167 -10.769690 6 C s 80 10.400804 3 C s
Vector 96 Occ=0.000000D+00 E= 3.365486D-01
MO Center= 2.7D-01, 4.5D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 22.195008 6 C px 225 -21.012575 8 C s
51 20.538036 2 C s 80 -17.602120 3 C s
254 15.987262 9 C s 167 14.326313 6 C s
140 13.060910 5 C py 226 12.587510 8 C px
255 -12.284004 9 C px 227 -12.037418 8 C py
Vector 97 Occ=0.000000D+00 E= 3.511691D-01
MO Center= 2.6D-01, 5.1D-01, -8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 40.949819 8 C s 80 -27.049356 3 C s
168 -22.650834 6 C px 196 17.014496 7 C s
283 -14.927540 10 C s 226 -14.499890 8 C px
167 -13.734816 6 C s 284 -12.184912 10 C px
138 -11.925069 5 C s 197 -11.570675 7 C px
Vector 98 Occ=0.000000D+00 E= 3.540583D-01
MO Center= 1.5D+00, 3.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 13.735826 2 C s 225 -13.500483 8 C s
169 9.405710 6 C py 285 7.426024 10 C py
255 -7.129977 9 C px 250 -6.666578 9 C s
168 5.904612 6 C px 284 5.047672 10 C px
342 5.062705 15 H s 226 4.920453 8 C px
Vector 99 Occ=0.000000D+00 E= 3.611938D-01
MO Center= 7.2D-02, 7.4D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 28.463788 6 C s 168 24.873910 6 C px
51 -23.322711 2 C s 140 19.237727 5 C py
227 -19.253325 8 C py 196 -18.166078 7 C s
255 -18.043957 9 C px 284 -16.455157 10 C px
197 16.305566 7 C px 139 -15.428415 5 C px
Vector 100 Occ=0.000000D+00 E= 3.737798D-01
MO Center= 1.2D-01, 1.9D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 24.520601 2 C s 225 -14.049230 8 C s
81 11.976915 3 C px 168 10.061863 6 C px
254 -10.038956 9 C s 80 9.787381 3 C s
285 -8.974199 10 C py 22 -7.988915 1 Cl s
284 7.798281 10 C px 256 7.739010 9 C py
Vector 101 Occ=0.000000D+00 E= 3.917342D-01
MO Center= -1.6D+00, -1.1D+00, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 -14.232381 9 C s 80 13.706779 3 C s
139 8.821610 5 C px 140 -8.623159 5 C py
255 6.896043 9 C px 284 6.797748 10 C px
167 -6.314392 6 C s 138 6.243804 5 C s
168 -4.908948 6 C px 47 4.862507 2 C s
Vector 102 Occ=0.000000D+00 E= 3.971082D-01
MO Center= -1.5D+00, -7.5D-01, 2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.078286 7 C s 254 -8.985044 9 C s
168 -7.706505 6 C px 76 -6.787053 3 C s
52 5.909047 2 C px 82 -5.122097 3 C py
256 -5.078092 9 C py 109 4.519729 4 O s
81 -4.447292 3 C px 312 4.187026 12 H s
Vector 103 Occ=0.000000D+00 E= 4.071915D-01
MO Center= -2.2D-01, -3.8D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.950018 2 C s 139 11.467428 5 C px
254 -10.896073 9 C s 82 7.927461 3 C py
196 6.773537 7 C s 163 -5.696872 6 C s
81 5.533979 3 C px 140 -4.631074 5 C py
167 -4.029220 6 C s 47 3.598180 2 C s
Vector 104 Occ=0.000000D+00 E= 4.189953D-01
MO Center= 9.9D-01, 7.5D-03, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 23.933894 3 C s 138 23.290639 5 C s
254 -22.131359 9 C s 139 19.434562 5 C px
225 18.086471 8 C s 283 -14.740576 10 C s
196 -14.412620 7 C s 169 11.625489 6 C py
256 -9.856375 9 C py 197 9.281466 7 C px
Vector 105 Occ=0.000000D+00 E= 4.262473D-01
MO Center= -3.9D-01, 2.3D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 11.021002 5 C s 196 -8.792957 7 C s
139 8.544609 5 C px 80 8.101586 3 C s
197 7.272059 7 C px 254 -7.203957 9 C s
227 -6.393896 8 C py 163 -6.348738 6 C s
167 6.055154 6 C s 284 -5.949182 10 C px
Vector 106 Occ=0.000000D+00 E= 4.304006D-01
MO Center= -8.7D-01, -8.4D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.153902 2 C s 139 12.511245 5 C px
196 -11.286431 7 C s 81 9.889055 3 C px
82 9.038636 3 C py 168 8.884723 6 C px
169 6.805713 6 C py 47 -6.709618 2 C s
283 -6.406308 10 C s 197 6.100215 7 C px
Vector 107 Occ=0.000000D+00 E= 4.376275D-01
MO Center= 9.0D-01, -1.3D-02, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.223184 9 C s 196 -9.456247 7 C s
250 -6.821364 9 C s 134 6.671428 5 C s
283 5.046572 10 C s 139 -4.998189 5 C px
168 4.883405 6 C px 279 4.635246 10 C s
140 4.565529 5 C py 163 4.527405 6 C s
Vector 108 Occ=0.000000D+00 E= 4.511495D-01
MO Center= -3.1D-01, -5.3D-01, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.261626 2 C s 225 -7.771811 8 C s
169 5.744985 6 C py 254 -5.682793 9 C s
76 5.643156 3 C s 139 5.548772 5 C px
82 4.940455 3 C py 168 4.668210 6 C px
221 -4.388986 8 C s 227 -4.136225 8 C py
Vector 109 Occ=0.000000D+00 E= 4.628751D-01
MO Center= -5.9D-01, -4.6D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 10.584758 6 C s 227 -10.299939 8 C py
196 7.873630 7 C s 139 -6.813733 5 C px
255 -6.690598 9 C px 197 6.406035 7 C px
225 -6.185424 8 C s 198 -5.282602 7 C py
51 -4.368291 2 C s 256 -4.322046 9 C py
Vector 110 Occ=0.000000D+00 E= 4.688449D-01
MO Center= 6.3D-01, 3.3D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 14.186215 3 C s 196 -10.347870 7 C s
138 9.312029 5 C s 225 8.803176 8 C s
279 8.722254 10 C s 167 -8.260827 6 C s
254 -7.831572 9 C s 139 7.326072 5 C px
255 7.186723 9 C px 192 -6.170745 7 C s
Vector 111 Occ=0.000000D+00 E= 4.705812D-01
MO Center= -4.1D-01, -4.8D-01, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.082444 3 C s 22 -7.440342 1 Cl s
284 6.379985 10 C px 82 -5.317599 3 C py
134 -5.285038 5 C s 76 -5.136931 3 C s
254 -4.866441 9 C s 138 4.374679 5 C s
53 -3.904308 2 C py 167 -3.600135 6 C s
Vector 112 Occ=0.000000D+00 E= 4.794953D-01
MO Center= 8.1D-01, 2.0D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.830147 7 C s 51 7.481831 2 C s
254 -6.183557 9 C s 192 6.114001 7 C s
168 -5.091383 6 C px 250 4.746011 9 C s
284 4.668686 10 C px 279 -4.156847 10 C s
22 -4.105000 1 Cl s 138 -3.972914 5 C s
Vector 113 Occ=0.000000D+00 E= 4.944328D-01
MO Center= 6.0D-02, -1.9D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 -28.654716 10 C px 168 27.270264 6 C px
283 -26.452976 10 C s 196 -25.884005 7 C s
255 -24.510981 9 C px 227 -24.212504 8 C py
167 22.580908 6 C s 225 21.169077 8 C s
197 20.524380 7 C px 80 -17.572278 3 C s
Vector 114 Occ=0.000000D+00 E= 4.947918D-01
MO Center= -4.7D-01, -3.8D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.203184 9 C s 80 -8.145284 3 C s
81 -7.848951 3 C px 227 7.784815 8 C py
283 6.693562 10 C s 168 -6.480083 6 C px
197 -5.813023 7 C px 169 -5.426979 6 C py
192 -5.100823 7 C s 76 4.322504 3 C s
Vector 115 Occ=0.000000D+00 E= 5.016805D-01
MO Center= 5.2D-01, 5.9D-02, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.253574 8 C s 283 -12.023768 10 C s
51 10.434537 2 C s 196 -8.498851 7 C s
284 -8.431882 10 C px 256 -7.110562 9 C py
22 -6.807767 1 Cl s 279 6.676103 10 C s
255 -6.098316 9 C px 80 -5.424143 3 C s
Vector 116 Occ=0.000000D+00 E= 5.049105D-01
MO Center= 1.1D+00, 6.2D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.137107 7 C s 168 -9.145615 6 C px
167 -9.032490 6 C s 138 -8.985977 5 C s
140 -8.668149 5 C py 254 -8.007348 9 C s
169 -7.408753 6 C py 197 -6.836619 7 C px
284 5.990571 10 C px 51 -5.571372 2 C s
Vector 117 Occ=0.000000D+00 E= 5.289641D-01
MO Center= 4.1D-01, -1.2D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.567713 8 C s 168 -9.026645 6 C px
22 7.700737 1 Cl s 51 -6.872496 2 C s
197 -6.303209 7 C px 139 6.045579 5 C px
167 -4.987527 6 C s 227 4.960778 8 C py
352 -4.879952 16 H s 198 3.826886 7 C py
Vector 118 Occ=0.000000D+00 E= 5.295577D-01
MO Center= 9.1D-01, -5.5D-02, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 18.966852 3 C s 254 -16.447670 9 C s
196 11.630434 7 C s 140 -8.291282 5 C py
284 7.682640 10 C px 51 -7.610234 2 C s
250 7.415741 9 C s 279 -6.990880 10 C s
225 -6.880552 8 C s 255 6.666207 9 C px
Vector 119 Occ=0.000000D+00 E= 5.355948D-01
MO Center= 1.6D+00, 2.0D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 19.740405 3 C s 284 16.307494 10 C px
283 15.625328 10 C s 227 14.985484 8 C py
255 14.676095 9 C px 168 -14.226201 6 C px
254 -13.289885 9 C s 167 -13.180609 6 C s
285 -12.303730 10 C py 197 -11.549064 7 C px
Vector 120 Occ=0.000000D+00 E= 5.455034D-01
MO Center= 1.2D+00, 4.7D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.092734 2 C s 196 -9.349514 7 C s
225 6.120704 8 C s 283 -4.819723 10 C s
192 4.481470 7 C s 22 -3.877803 1 Cl s
140 3.824842 5 C py 284 -3.685049 10 C px
168 3.652670 6 C px 139 3.600308 5 C px
Vector 121 Occ=0.000000D+00 E= 5.497311D-01
MO Center= 2.8D-01, 1.6D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 16.041850 2 C s 139 15.617697 5 C px
254 -15.201052 9 C s 80 13.535066 3 C s
81 9.373378 3 C px 138 8.186393 5 C s
169 7.610743 6 C py 82 6.611529 3 C py
285 -6.533938 10 C py 47 6.243173 2 C s
Vector 122 Occ=0.000000D+00 E= 5.568038D-01
MO Center= 6.3D-01, 4.0D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.783617 7 C s 139 -6.129795 5 C px
225 -5.221330 8 C s 47 4.995017 2 C s
22 -4.913604 1 Cl s 138 -4.275536 5 C s
221 4.279063 8 C s 192 -4.043216 7 C s
285 4.010613 10 C py 254 3.312589 9 C s
Vector 123 Occ=0.000000D+00 E= 5.663366D-01
MO Center= 9.0D-03, 8.7D-02, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 30.196922 8 C s 51 -20.745220 2 C s
196 -18.645730 7 C s 284 -13.531375 10 C px
138 12.030581 5 C s 81 -9.690588 3 C px
283 -9.595393 10 C s 47 8.787840 2 C s
254 6.954366 9 C s 82 -6.815433 3 C py
Vector 124 Occ=0.000000D+00 E= 5.716750D-01
MO Center= 1.3D+00, 3.8D-01, 1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.796736 7 C s 225 5.650584 8 C s
196 -5.392771 7 C s 81 -5.356654 3 C px
254 4.950805 9 C s 140 4.847134 5 C py
163 -4.462720 6 C s 82 -4.263170 3 C py
80 -4.138249 3 C s 255 -4.060229 9 C px
Vector 125 Occ=0.000000D+00 E= 5.799788D-01
MO Center= -4.2D-01, 2.5D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 22.400434 2 C s 47 11.222394 2 C s
76 -10.464502 3 C s 168 10.131162 6 C px
196 -8.204971 7 C s 254 8.198786 9 C s
82 7.964693 3 C py 192 -6.653700 7 C s
81 5.936550 3 C px 311 -5.277902 12 H s
Vector 126 Occ=0.000000D+00 E= 5.848990D-01
MO Center= -7.6D-01, -5.7D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.653629 7 C s 254 -15.220666 9 C s
80 14.391790 3 C s 284 11.103708 10 C px
140 -9.602264 5 C py 168 -8.418002 6 C px
6 7.315961 1 Cl s 255 7.313289 9 C px
51 -6.375307 2 C s 167 -6.010918 6 C s
Vector 127 Occ=0.000000D+00 E= 6.043105D-01
MO Center= 1.2D+00, 6.0D-01, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.316285 2 C s 196 -8.230065 7 C s
81 7.205128 3 C px 139 7.225776 5 C px
168 6.431691 6 C px 82 5.951232 3 C py
254 -5.919354 9 C s 163 4.980948 6 C s
80 4.935936 3 C s 134 -4.923280 5 C s
Vector 128 Occ=0.000000D+00 E= 6.129605D-01
MO Center= 9.1D-01, -7.3D-02, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.304549 7 C s 225 -11.463799 8 C s
284 9.439283 10 C px 254 -8.973956 9 C s
80 6.707695 3 C s 221 6.159090 8 C s
76 6.100371 3 C s 255 5.670646 9 C px
250 -5.140111 9 C s 283 5.109780 10 C s
Vector 129 Occ=0.000000D+00 E= 6.206043D-01
MO Center= 6.1D-01, 4.9D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.134612 2 C s 168 14.353626 6 C px
227 -14.339390 8 C py 225 -14.223342 8 C s
76 -13.986879 3 C s 197 13.696606 7 C px
255 -11.433968 9 C px 167 10.895787 6 C s
169 10.399721 6 C py 140 8.497480 5 C py
Vector 130 Occ=0.000000D+00 E= 6.271316D-01
MO Center= 1.0D+00, 5.5D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 29.266334 3 C s 254 -27.854123 9 C s
284 18.921641 10 C px 139 18.464451 5 C px
163 13.861414 6 C s 167 -13.538849 6 C s
255 12.637954 9 C px 285 -11.406278 10 C py
192 -10.928292 7 C s 140 -9.896685 5 C py
Vector 131 Occ=0.000000D+00 E= 6.336332D-01
MO Center= 1.5D+00, 4.4D-01, -9.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.005465 7 C s 225 -15.401995 8 C s
284 13.086185 10 C px 254 -11.359642 9 C s
221 9.707430 8 C s 80 8.605240 3 C s
283 8.265442 10 C s 168 -7.015077 6 C px
140 -6.849884 5 C py 226 5.795075 8 C px
Vector 132 Occ=0.000000D+00 E= 6.399404D-01
MO Center= 1.0D+00, 5.0D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.945988 8 C s 51 -20.673426 2 C s
196 -19.236864 7 C s 138 16.649295 5 C s
80 15.125910 3 C s 221 -15.191790 8 C s
283 -10.197872 10 C s 134 -9.172552 5 C s
226 -7.732536 8 C px 167 -6.325197 6 C s
Vector 133 Occ=0.000000D+00 E= 6.458581D-01
MO Center= 1.1D+00, -1.6D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 25.461971 8 C s 51 25.009187 2 C s
283 -22.859936 10 C s 254 -18.776644 9 C s
227 -13.601089 8 C py 221 -12.368124 8 C s
255 -11.300411 9 C px 139 11.189159 5 C px
256 -10.674594 9 C py 250 9.380310 9 C s
Vector 134 Occ=0.000000D+00 E= 6.554643D-01
MO Center= 1.5D+00, 3.5D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 29.065254 7 C s 139 -15.652020 5 C px
80 -13.103453 3 C s 192 -12.606028 7 C s
138 -11.869453 5 C s 51 -10.531435 2 C s
167 10.330729 6 C s 168 -10.134265 6 C px
81 -9.237452 3 C px 82 -7.895917 3 C py
Vector 135 Occ=0.000000D+00 E= 6.663233D-01
MO Center= 1.2D+00, -7.9D-02, -1.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 28.316578 7 C s 51 -13.863721 2 C s
80 -11.290967 3 C s 139 -11.172360 5 C px
138 -10.923166 5 C s 285 9.395843 10 C py
168 -8.996620 6 C px 140 -8.406483 5 C py
169 -6.107201 6 C py 81 -5.934297 3 C px
Vector 136 Occ=0.000000D+00 E= 6.739060D-01
MO Center= 9.6D-01, -1.3D-02, 1.4D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.630407 8 C s 76 9.066934 3 C s
196 -8.923094 7 C s 138 7.605602 5 C s
139 7.641123 5 C px 285 -6.459675 10 C py
80 6.330818 3 C s 255 5.185523 9 C px
134 -4.836895 5 C s 167 -4.758776 6 C s
Vector 137 Occ=0.000000D+00 E= 6.789755D-01
MO Center= 1.2D+00, 6.7D-02, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 15.292179 7 C s 225 -14.238483 8 C s
250 -12.279141 9 C s 284 11.025042 10 C px
138 -10.496320 5 C s 226 7.387277 8 C px
283 7.406255 10 C s 285 6.736147 10 C py
192 6.508947 7 C s 139 -6.476076 5 C px
Vector 138 Occ=0.000000D+00 E= 6.805001D-01
MO Center= 1.1D+00, 5.2D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 30.956810 2 C s 196 16.647945 7 C s
80 -16.159960 3 C s 138 -16.135609 5 C s
225 -15.595057 8 C s 226 12.435120 8 C px
221 7.598915 8 C s 22 -7.147145 1 Cl s
255 -6.928780 9 C px 82 6.766260 3 C py
Vector 139 Occ=0.000000D+00 E= 6.849091D-01
MO Center= 2.3D-01, 6.0D-02, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 31.364549 2 C s 225 27.181862 8 C s
254 -21.934754 9 C s 139 21.729984 5 C px
167 -19.972940 6 C s 168 -16.716368 6 C px
283 -15.441071 10 C s 140 -13.627959 5 C py
196 13.467391 7 C s 256 -13.426684 9 C py
Vector 140 Occ=0.000000D+00 E= 6.974922D-01
MO Center= 9.6D-01, 6.4D-01, -4.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 31.914408 9 C s 80 -21.946416 3 C s
139 -18.080258 5 C px 225 -15.452808 8 C s
168 12.851404 6 C px 140 12.650064 5 C py
196 -11.350317 7 C s 138 -11.084047 5 C s
283 10.102502 10 C s 167 9.672829 6 C s
Vector 141 Occ=0.000000D+00 E= 7.048113D-01
MO Center= 3.5D-01, -1.3D-02, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.465575 2 C s 80 -8.890169 3 C s
225 8.323128 8 C s 134 7.017287 5 C s
167 -6.180837 6 C s 168 -6.093663 6 C px
221 -5.916288 8 C s 138 -5.793512 5 C s
279 4.998817 10 C s 226 -4.896092 8 C px
Vector 142 Occ=0.000000D+00 E= 7.065350D-01
MO Center= 7.5D-01, 6.9D-02, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 20.398398 2 C s 225 -18.531086 8 C s
134 -12.673102 5 C s 254 12.154795 9 C s
256 12.005665 9 C py 76 11.099459 3 C s
138 -10.986275 5 C s 283 10.963093 10 C s
250 -9.783396 9 C s 22 -6.297886 1 Cl s
Vector 143 Occ=0.000000D+00 E= 7.195391D-01
MO Center= 1.2D+00, 4.3D-01, -1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 10.723465 9 C s 51 8.955268 2 C s
163 8.782091 6 C s 80 -8.230233 3 C s
227 7.312840 8 C py 250 -6.850516 9 C s
196 -5.761652 7 C s 134 5.625743 5 C s
167 -5.464119 6 C s 197 -5.349573 7 C px
Vector 144 Occ=0.000000D+00 E= 7.313531D-01
MO Center= 3.7D-01, -2.9D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.217758 10 C s 51 -7.394366 2 C s
163 -7.015242 6 C s 221 -6.937346 8 C s
285 -5.775576 10 C py 256 5.291839 9 C py
82 -4.948652 3 C py 76 4.590995 3 C s
252 4.304085 9 C py 80 4.140870 3 C s
Vector 145 Occ=0.000000D+00 E= 7.336444D-01
MO Center= 7.2D-01, 5.1D-01, -4.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 11.493402 3 C s 196 -9.122810 7 C s
138 8.082498 5 C s 279 7.087062 10 C s
168 6.800358 6 C px 163 -5.479345 6 C s
197 5.284978 7 C px 254 -5.076270 9 C s
139 4.907350 5 C px 77 -4.836257 3 C px
Vector 146 Occ=0.000000D+00 E= 7.614076D-01
MO Center= 1.2D-01, 1.1D-02, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.503720 7 C s 163 -6.245047 6 C s
51 -5.810974 2 C s 168 -5.827511 6 C px
254 -4.787869 9 C s 196 4.639135 7 C s
221 -4.537318 8 C s 279 -4.488172 10 C s
250 4.438523 9 C s 284 4.410109 10 C px
Vector 147 Occ=0.000000D+00 E= 7.707562D-01
MO Center= 1.6D+00, 2.5D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 16.840115 6 C s 192 -16.597004 7 C s
279 15.805613 10 C s 134 -15.187839 5 C s
250 -14.640436 9 C s 221 13.065011 8 C s
227 9.113025 8 C py 255 7.918217 9 C px
197 -6.042508 7 C px 254 5.978073 9 C s
Vector 148 Occ=0.000000D+00 E= 7.910375D-01
MO Center= 5.0D-01, -6.1D-02, -3.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.846252 2 C s 227 -10.314519 8 C py
80 -9.916439 3 C s 192 -9.233795 7 C s
255 -9.272686 9 C px 283 -8.571563 10 C s
163 8.143148 6 C s 168 6.874093 6 C px
167 6.633503 6 C s 284 -6.555706 10 C px
Vector 149 Occ=0.000000D+00 E= 8.089960D-01
MO Center= 1.7D+00, 5.2D-01, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.831286 7 C s 227 8.747198 8 C py
80 8.251228 3 C s 167 -7.946070 6 C s
139 7.794619 5 C px 196 -7.151398 7 C s
255 7.048563 9 C px 284 5.367620 10 C px
221 -5.286890 8 C s 223 -5.288957 8 C py
Vector 150 Occ=0.000000D+00 E= 8.167499D-01
MO Center= 7.7D-01, 6.6D-01, -7.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 15.217689 6 C px 51 12.628423 2 C s
47 -11.883975 2 C s 197 11.588799 7 C px
227 -10.507021 8 C py 196 -10.309043 7 C s
80 8.891782 3 C s 225 -8.603615 8 C s
169 7.849281 6 C py 134 -7.794426 5 C s
Vector 151 Occ=0.000000D+00 E= 8.246992D-01
MO Center= -5.9D-01, -4.8D-01, 9.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.602199 8 C s 51 8.362302 2 C s
80 -8.309103 3 C s 283 -7.602545 10 C s
284 -7.364917 10 C px 227 -6.499498 8 C py
163 -6.170369 6 C s 255 -5.943117 9 C px
77 5.283830 3 C px 256 -5.112495 9 C py
Vector 152 Occ=0.000000D+00 E= 8.495907D-01
MO Center= 7.7D-01, -1.7D-01, 9.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.429817 10 C s 51 -6.545799 2 C s
225 -6.548634 8 C s 168 -4.813194 6 C px
227 4.531332 8 C py 256 4.056008 9 C py
196 4.001199 7 C s 82 -3.884318 3 C py
254 3.790086 9 C s 81 -3.711099 3 C px
Vector 153 Occ=0.000000D+00 E= 8.637446D-01
MO Center= 3.6D-01, -6.3D-02, 3.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.662884 5 C s 225 5.089475 8 C s
196 3.114496 7 C s 47 -2.926930 2 C s
283 -2.395720 10 C s 80 -2.328685 3 C s
168 -2.331454 6 C px 81 -2.168111 3 C px
279 -1.951827 10 C s 165 1.919007 6 C py
Vector 154 Occ=0.000000D+00 E= 8.750348D-01
MO Center= 1.2D-01, -8.8D-02, 8.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.904634 5 C py 284 8.817091 10 C px
163 -8.632961 6 C s 280 -8.437356 10 C px
80 7.956958 3 C s 279 7.604099 10 C s
255 6.813288 9 C px 168 -6.517149 6 C px
227 6.546402 8 C py 164 6.336589 6 C px
Vector 155 Occ=0.000000D+00 E= 8.888377D-01
MO Center= 3.9D-01, -1.0D-02, 5.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 14.509531 2 C s 192 -8.649213 7 C s
225 8.272705 8 C s 51 -7.925636 2 C s
284 -7.154278 10 C px 250 -6.887241 9 C s
80 -6.811502 3 C s 279 6.757508 10 C s
167 6.080156 6 C s 254 5.383963 9 C s
Vector 156 Occ=0.000000D+00 E= 9.333146D-01
MO Center= 5.8D-01, 2.1D-02, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.385997 5 C s 76 -8.517526 3 C s
225 6.204362 8 C s 284 -5.941640 10 C px
254 5.896782 9 C s 51 -5.469356 2 C s
77 -5.042192 3 C px 80 -4.484329 3 C s
196 -4.230113 7 C s 139 -3.969930 5 C px
Vector 157 Occ=0.000000D+00 E= 9.396670D-01
MO Center= 5.6D-01, 2.7D-01, 6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.505281 5 C py 78 -6.583754 3 C py
163 -6.128439 6 C s 168 6.150229 6 C px
109 5.330026 4 O s 227 -5.213592 8 C py
197 4.950273 7 C px 254 -4.906378 9 C s
192 4.606565 7 C s 134 -4.581372 5 C s
Vector 158 Occ=0.000000D+00 E= 9.864781D-01
MO Center= 1.1D+00, -1.1D-02, 2.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 20.497266 9 C s 221 -19.385273 8 C s
134 18.372826 5 C s 192 18.242453 7 C s
279 -17.552461 10 C s 163 -13.882280 6 C s
252 10.365482 9 C py 222 8.685293 8 C px
80 -8.467992 3 C s 281 -7.877553 10 C py
Vector 159 Occ=0.000000D+00 E= 9.978314D-01
MO Center= 9.8D-01, 4.4D-01, -3.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.936456 10 C s 250 -8.519392 9 C s
227 -6.312422 8 C py 283 -5.954303 10 C s
197 5.893026 7 C px 168 5.830205 6 C px
163 -4.590225 6 C s 221 4.445182 8 C s
136 4.229177 5 C py 77 -4.107404 3 C px
Vector 160 Occ=0.000000D+00 E= 1.012033D+00
MO Center= 3.2D-01, 2.4D-01, 2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.936574 5 C py 279 6.792522 10 C s
78 -6.218352 3 C py 163 -5.467756 6 C s
105 4.791880 4 O s 283 4.461712 10 C s
138 -4.406055 5 C s 254 3.893888 9 C s
168 -3.681210 6 C px 196 3.595173 7 C s
Vector 161 Occ=0.000000D+00 E= 1.021327D+00
MO Center= 5.0D-01, 1.7D-01, 2.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 14.839378 10 C s 250 -9.890277 9 C s
221 9.375793 8 C s 254 8.763923 9 C s
80 -7.483576 3 C s 281 6.808760 10 C py
139 -6.710458 5 C px 135 -6.452971 5 C px
47 -6.345319 2 C s 192 -5.808871 7 C s
Vector 162 Occ=0.000000D+00 E= 1.035761D+00
MO Center= 4.1D-01, 2.2D-01, 8.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 12.114293 3 C s 135 10.175337 5 C px
163 -7.955544 6 C s 134 -5.805330 5 C s
80 -5.476339 3 C s 77 5.023344 3 C px
136 4.903647 5 C py 196 4.878703 7 C s
225 4.747013 8 C s 280 -3.779720 10 C px
Vector 163 Occ=0.000000D+00 E= 1.046932D+00
MO Center= 4.1D-01, 5.8D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 20.496888 10 C s 254 12.304112 9 C s
250 -10.711840 9 C s 139 -10.641417 5 C px
136 10.442537 5 C py 80 -10.264698 3 C s
221 10.248458 8 C s 134 -10.087701 5 C s
192 -9.882540 7 C s 281 9.184462 10 C py
Vector 164 Occ=0.000000D+00 E= 1.049077D+00
MO Center= 9.4D-01, -1.6D-01, 2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 9.092103 5 C s 254 8.316791 9 C s
76 -6.828157 3 C s 139 -6.764168 5 C px
51 -5.592692 2 C s 135 -5.378561 5 C px
80 -4.945382 3 C s 77 -4.325313 3 C px
279 4.292195 10 C s 82 -3.577318 3 C py
Vector 165 Occ=0.000000D+00 E= 1.075913D+00
MO Center= -1.3D-01, 7.0D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.890496 8 C s 196 4.814329 7 C s
279 4.053010 10 C s 82 3.759356 3 C py
80 -3.676120 3 C s 136 3.603161 5 C py
140 -3.610742 5 C py 76 3.525490 3 C s
134 -3.363951 5 C s 109 -3.318431 4 O s
Vector 166 Occ=0.000000D+00 E= 1.081147D+00
MO Center= 1.2D+00, 5.0D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 8.031537 6 C s 192 -5.165579 7 C s
135 -3.458233 5 C px 254 2.913040 9 C s
80 -2.809866 3 C s 165 -2.708882 6 C py
250 -2.644051 9 C s 136 -2.357458 5 C py
76 -2.265911 3 C s 164 2.263167 6 C px
Vector 167 Occ=0.000000D+00 E= 1.091205D+00
MO Center= -1.7D-02, 6.8D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.082668 7 C s 250 10.063426 9 C s
279 -9.724583 10 C s 134 8.918263 5 C s
80 -7.119478 3 C s 163 -6.320086 6 C s
281 -6.130474 10 C py 135 5.823692 5 C px
221 -5.360076 8 C s 164 -5.230873 6 C px
Vector 168 Occ=0.000000D+00 E= 1.108761D+00
MO Center= 4.7D-01, -1.4D-02, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 13.665866 6 C s 134 -10.243141 5 C s
167 9.864358 6 C s 168 8.907073 6 C px
227 -7.163629 8 C py 51 -6.952030 2 C s
192 -6.985925 7 C s 221 6.804634 8 C s
197 6.332222 7 C px 139 -6.235843 5 C px
Vector 169 Occ=0.000000D+00 E= 1.117716D+00
MO Center= -9.8D-01, 6.8D-01, 6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -4.803353 5 C px 105 4.591584 4 O s
279 -4.600653 10 C s 134 4.238853 5 C s
225 4.033571 8 C s 250 4.019348 9 C s
163 -3.969207 6 C s 80 -3.820419 3 C s
135 3.681842 5 C px 83 3.363336 3 C pz
Vector 170 Occ=0.000000D+00 E= 1.128493D+00
MO Center= 7.8D-01, 3.6D-01, 7.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -11.701847 10 C s 76 11.412393 3 C s
135 10.636241 5 C px 51 9.357907 2 C s
221 -8.611020 8 C s 139 7.162551 5 C px
254 -6.156073 9 C s 134 6.068058 5 C s
81 5.942802 3 C px 167 -5.957924 6 C s
Vector 171 Occ=0.000000D+00 E= 1.145910D+00
MO Center= 4.5D-02, 2.1D-01, 2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.280344 10 C s 134 -12.486705 5 C s
250 -11.285870 9 C s 192 -8.467488 7 C s
221 8.331900 8 C s 281 7.581657 10 C py
163 7.311138 6 C s 135 -6.957557 5 C px
196 6.334827 7 C s 254 -5.362265 9 C s
Vector 172 Occ=0.000000D+00 E= 1.152581D+00
MO Center= -7.0D-01, 5.0D-01, 2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 12.554485 2 C s 105 6.588533 4 O s
47 -5.615728 2 C s 82 4.597254 3 C py
134 4.542598 5 C s 225 -4.384802 8 C s
167 -4.339868 6 C s 81 4.218851 3 C px
83 -3.870444 3 C pz 138 -3.824526 5 C s
Vector 173 Occ=0.000000D+00 E= 1.161916D+00
MO Center= 1.0D+00, 6.4D-01, -3.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 12.740273 10 C s 76 10.161843 3 C s
250 -10.174820 9 C s 134 -8.918394 5 C s
138 -6.280189 5 C s 167 -6.044113 6 C s
47 -5.800571 2 C s 281 5.812233 10 C py
196 5.648673 7 C s 227 5.030926 8 C py
Vector 174 Occ=0.000000D+00 E= 1.170670D+00
MO Center= -1.2D-01, 2.0D-01, 2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.247021 2 C s 225 -9.301670 8 C s
47 8.853246 2 C s 81 6.856368 3 C px
254 -6.157995 9 C s 284 5.639863 10 C px
196 5.106996 7 C s 76 -4.902028 3 C s
80 4.555671 3 C s 6 -4.403287 1 Cl s
Vector 175 Occ=0.000000D+00 E= 1.185911D+00
MO Center= 1.1D+00, 4.1D-01, -4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.017096 7 C s 250 -6.494970 9 C s
283 5.993829 10 C s 279 -5.858440 10 C s
227 5.747524 8 C py 76 5.700443 3 C s
284 5.539849 10 C px 140 -5.427067 5 C py
167 -5.203385 6 C s 168 -4.963549 6 C px
Vector 176 Occ=0.000000D+00 E= 1.187186D+00
MO Center= 9.2D-01, 1.3D+00, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 15.162955 7 C s 225 -10.103170 8 C s
279 -9.333146 10 C s 164 -8.388806 6 C px
134 -7.396878 5 C s 80 7.129890 3 C s
196 -6.435603 7 C s 168 6.081289 6 C px
163 -5.857934 6 C s 135 5.739177 5 C px
Vector 177 Occ=0.000000D+00 E= 1.209735D+00
MO Center= 1.0D+00, 1.1D-01, -1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.595948 5 C s 223 -6.347794 8 C py
227 6.313460 8 C py 167 -6.150633 6 C s
254 5.992361 9 C s 192 5.696473 7 C s
80 -5.369967 3 C s 51 5.175807 2 C s
138 -4.581371 5 C s 197 -4.470824 7 C px
Vector 178 Occ=0.000000D+00 E= 1.216890D+00
MO Center= 9.9D-02, 4.0D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.878398 7 C s 47 -6.220659 2 C s
167 -6.212649 6 C s 251 -4.777111 9 C px
51 4.696517 2 C s 163 -4.699112 6 C s
255 4.560568 9 C px 168 -4.479474 6 C px
227 4.341815 8 C py 105 4.093918 4 O s
Vector 179 Occ=0.000000D+00 E= 1.234572D+00
MO Center= 2.4D-01, 5.2D-01, 1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 21.422673 3 C s 51 -13.857413 2 C s
134 -11.421436 5 C s 135 11.197365 5 C px
225 10.884662 8 C s 163 -9.945356 6 C s
168 -9.710094 6 C px 77 9.005573 3 C px
221 6.335147 8 C s 165 5.959143 6 C py
Vector 180 Occ=0.000000D+00 E= 1.254741D+00
MO Center= 4.7D-02, 1.7D-01, 2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.591367 7 C s 221 5.235043 8 C s
254 -5.026394 9 C s 51 4.520676 2 C s
192 -4.150795 7 C s 82 4.062104 3 C py
140 -3.915826 5 C py 167 -3.772224 6 C s
168 -3.686756 6 C px 81 3.628095 3 C px
Vector 181 Occ=0.000000D+00 E= 1.258992D+00
MO Center= -5.4D-01, 8.4D-02, 5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.923080 2 C s 78 5.931557 3 C py
136 -5.708897 5 C py 250 -4.972989 9 C s
163 4.922924 6 C s 280 4.137998 10 C px
51 3.899839 2 C s 76 3.376811 3 C s
109 -3.271963 4 O s 80 -3.163867 3 C s
Vector 182 Occ=0.000000D+00 E= 1.276986D+00
MO Center= 9.5D-02, 1.5D-01, 3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.372509 2 C s 134 -5.116685 5 C s
135 4.993538 5 C px 80 4.751105 3 C s
138 4.500377 5 C s 279 -4.269067 10 C s
77 3.878099 3 C px 192 -3.713881 7 C s
76 3.656071 3 C s 6 -3.185352 1 Cl s
Vector 183 Occ=0.000000D+00 E= 1.289293D+00
MO Center= 1.3D+00, 2.3D-01, -2.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.976668 9 C s 134 -6.319748 5 C s
254 -4.665577 9 C s 280 -4.359206 10 C px
196 4.173798 7 C s 225 -3.176069 8 C s
251 -3.002945 9 C px 51 2.941607 2 C s
136 2.903740 5 C py 77 2.494797 3 C px
Vector 184 Occ=0.000000D+00 E= 1.305429D+00
MO Center= 7.5D-01, 4.9D-01, -3.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 11.930498 5 C s 163 -10.684823 6 C s
76 8.689909 3 C s 105 -8.727718 4 O s
279 -7.836651 10 C s 168 -5.353052 6 C px
280 -5.134534 10 C px 196 4.519112 7 C s
250 4.516521 9 C s 135 4.474876 5 C px
Vector 185 Occ=0.000000D+00 E= 1.320794D+00
MO Center= 1.0D+00, 9.4D-02, -5.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.044054 8 C s 196 -6.405556 7 C s
279 6.228387 10 C s 283 -6.029432 10 C s
250 -5.955275 9 C s 280 5.946747 10 C px
284 -5.392787 10 C px 251 4.518454 9 C px
256 -4.491966 9 C py 255 -3.836986 9 C px
Vector 186 Occ=0.000000D+00 E= 1.323408D+00
MO Center= 4.6D-01, 1.3D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 12.393979 9 C s 279 -11.771571 10 C s
80 -9.360111 3 C s 134 9.205564 5 C s
221 6.879265 8 C s 139 -6.705029 5 C px
284 -5.782540 10 C px 192 -5.429849 7 C s
81 -5.140193 3 C px 163 4.846925 6 C s
Vector 187 Occ=0.000000D+00 E= 1.335861D+00
MO Center= 1.0D+00, 2.6D-01, 3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.959813 10 C s 134 -12.545412 5 C s
250 -9.356849 9 C s 225 8.213679 8 C s
283 -6.845561 10 C s 51 5.855250 2 C s
256 -5.453564 9 C py 251 4.807678 9 C px
105 4.417466 4 O s 47 -4.209888 2 C s
Vector 188 Occ=0.000000D+00 E= 1.345381D+00
MO Center= 1.4D+00, 6.8D-01, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.790260 10 C s 196 8.286522 7 C s
138 -5.765785 5 C s 80 -5.701010 3 C s
192 -5.195670 7 C s 251 5.091697 9 C px
76 4.918288 3 C s 139 -3.703605 5 C px
223 3.606127 8 C py 280 3.537715 10 C px
Vector 189 Occ=0.000000D+00 E= 1.355437D+00
MO Center= 1.4D+00, 6.2D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 15.315508 9 C s 192 -9.338734 7 C s
223 5.034926 8 C py 225 4.293288 8 C s
76 -3.816264 3 C s 280 -3.679954 10 C px
227 -3.625225 8 C py 284 -3.617371 10 C px
283 -3.369340 10 C s 194 3.283264 7 C py
Vector 190 Occ=0.000000D+00 E= 1.363278D+00
MO Center= 8.7D-01, -4.0D-01, -3.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 13.744273 10 C s 80 -8.578868 3 C s
225 8.226155 8 C s 250 -7.041562 9 C s
254 6.477038 9 C s 192 5.903653 7 C s
105 -5.568547 4 O s 284 -5.299499 10 C px
283 -4.997933 10 C s 47 4.051741 2 C s
Vector 191 Occ=0.000000D+00 E= 1.367414D+00
MO Center= 6.8D-01, 4.0D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 13.545067 5 C s 76 -10.877342 3 C s
163 -5.244744 6 C s 192 -4.988764 7 C s
164 3.470780 6 C px 165 2.947831 6 C py
72 2.712266 3 C s 130 -2.701004 5 C s
136 2.554499 5 C py 193 2.341774 7 C px
Vector 192 Occ=0.000000D+00 E= 1.374442D+00
MO Center= 1.5D+00, 3.3D-01, -1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.134264 9 C s 221 -11.944898 8 C s
163 11.336616 6 C s 252 7.999129 9 C py
80 -7.800685 3 C s 255 -7.587623 9 C px
136 -7.082003 5 C py 139 -6.603316 5 C px
227 -6.619909 8 C py 279 -6.467857 10 C s
Vector 193 Occ=0.000000D+00 E= 1.386072D+00
MO Center= 1.7D+00, 7.3D-01, -2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.790393 9 C s 134 -10.204986 5 C s
139 9.109380 5 C px 80 8.093430 3 C s
225 6.547722 8 C s 254 -6.520594 9 C s
167 -5.999535 6 C s 221 -5.555857 8 C s
138 5.336723 5 C s 280 -5.266455 10 C px
Vector 194 Occ=0.000000D+00 E= 1.389680D+00
MO Center= 1.8D+00, 5.7D-01, -2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 12.166177 5 C s 192 -8.399179 7 C s
136 -5.958160 5 C py 51 -5.305801 2 C s
280 4.993077 10 C px 223 4.771548 8 C py
281 -4.613139 10 C py 225 -4.420550 8 C s
167 4.356404 6 C s 194 3.948290 7 C py
Vector 195 Occ=0.000000D+00 E= 1.415112D+00
MO Center= 3.6D-01, 4.7D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.196620 5 C py 192 -8.936869 7 C s
225 -8.885351 8 C s 255 7.891745 9 C px
284 7.836825 10 C px 283 7.608458 10 C s
105 7.460186 4 O s 196 6.963185 7 C s
164 6.892205 6 C px 280 -6.770358 10 C px
Vector 196 Occ=0.000000D+00 E= 1.426447D+00
MO Center= 8.7D-01, 3.7D-02, 7.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.066057 8 C s 250 -6.015113 9 C s
279 5.736747 10 C s 192 -4.462974 7 C s
51 -3.985460 2 C s 252 -3.197558 9 C py
281 2.406272 10 C py 196 -2.393214 7 C s
163 2.142256 6 C s 254 2.095429 9 C s
Vector 197 Occ=0.000000D+00 E= 1.436583D+00
MO Center= 1.6D+00, 2.1D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 13.869018 8 C s 254 11.912789 9 C s
80 -9.586646 3 C s 169 -6.878560 6 C py
139 -6.788286 5 C px 138 -6.521490 5 C s
227 5.997863 8 C py 283 5.538335 10 C s
197 -5.038301 7 C px 225 -5.036943 8 C s
Vector 198 Occ=0.000000D+00 E= 1.466044D+00
MO Center= -2.9D-01, -3.1D-01, 5.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 15.934873 2 C s 196 6.976782 7 C s
250 -6.065268 9 C s 283 -5.283217 10 C s
22 -5.069784 1 Cl s 256 -4.055842 9 C py
105 -4.001438 4 O s 254 -3.986798 9 C s
280 3.991098 10 C px 134 -3.918832 5 C s
Vector 199 Occ=0.000000D+00 E= 1.474107D+00
MO Center= 1.1D+00, 9.6D-01, -5.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -16.736844 7 C s 163 16.169157 6 C s
221 9.328383 8 C s 134 -8.447682 5 C s
136 -8.469993 5 C py 168 8.229359 6 C px
250 -7.736543 9 C s 165 -6.658245 6 C py
196 -6.228774 7 C s 225 -6.227666 8 C s
Vector 200 Occ=0.000000D+00 E= 1.488418D+00
MO Center= 4.6D-01, 1.3D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 17.485377 10 C s 134 -14.832425 5 C s
192 -11.780960 7 C s 221 11.444025 8 C s
250 -11.335862 9 C s 136 10.207744 5 C py
281 8.991237 10 C py 163 7.142397 6 C s
252 -5.484758 9 C py 135 -5.173215 5 C px
Vector 201 Occ=0.000000D+00 E= 1.522213D+00
MO Center= 9.2D-03, -6.8D-03, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.874727 7 C s 47 7.341922 2 C s
254 -7.321196 9 C s 221 6.914980 8 C s
168 -6.113211 6 C px 225 5.218960 8 C s
192 -4.975705 7 C s 139 4.193993 5 C px
135 3.821417 5 C px 140 -3.744124 5 C py
Vector 202 Occ=0.000000D+00 E= 1.531823D+00
MO Center= 2.0D+00, 6.4D-01, -4.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 26.649062 7 C s 225 -22.417373 8 C s
51 14.652241 2 C s 138 -14.298526 5 C s
221 12.419882 8 C s 192 -11.304923 7 C s
279 -10.959187 10 C s 226 9.024988 8 C px
283 7.727496 10 C s 284 7.259842 10 C px
Vector 203 Occ=0.000000D+00 E= 1.535059D+00
MO Center= 7.1D-01, 6.0D-01, 2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 17.298696 5 C s 163 -15.156302 6 C s
279 -14.559090 10 C s 192 13.545075 7 C s
254 11.461047 9 C s 221 -10.907238 8 C s
80 -9.977022 3 C s 196 -8.218172 7 C s
284 -8.215098 10 C px 250 7.836161 9 C s
Vector 204 Occ=0.000000D+00 E= 1.548424D+00
MO Center= 6.2D-02, -2.1D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 11.858945 2 C s 80 -11.796492 3 C s
254 11.706718 9 C s 163 -10.006377 6 C s
139 -8.232580 5 C px 138 -7.460688 5 C s
225 -6.964496 8 C s 76 -6.237699 3 C s
134 5.939592 5 C s 136 5.011045 5 C py
Vector 205 Occ=0.000000D+00 E= 1.562765D+00
MO Center= 1.5D+00, -3.0D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.403752 8 C s 250 15.424011 9 C s
254 -14.823046 9 C s 279 -14.294375 10 C s
283 -12.417962 10 C s 256 -11.019708 9 C py
139 10.849194 5 C px 140 -9.371942 5 C py
167 -8.907168 6 C s 51 8.733710 2 C s
Vector 206 Occ=0.000000D+00 E= 1.576788D+00
MO Center= -1.7D-01, -6.3D-01, 6.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 25.175115 2 C s 279 11.316385 10 C s
163 10.235595 6 C s 250 -9.532392 9 C s
196 -8.304226 7 C s 134 -8.116558 5 C s
139 5.470849 5 C px 80 -5.316394 3 C s
192 -5.290801 7 C s 81 5.103193 3 C px
Vector 207 Occ=0.000000D+00 E= 1.588804D+00
MO Center= -5.5D-02, 7.3D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.539682 7 C s 51 9.015007 2 C s
76 -8.485648 3 C s 47 6.780187 2 C s
134 6.777077 5 C s 139 6.122542 5 C px
138 5.431381 5 C s 168 4.816128 6 C px
284 -4.685516 10 C px 283 -4.576378 10 C s
Vector 208 Occ=0.000000D+00 E= 1.623543D+00
MO Center= 7.1D-01, 4.4D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 5.429207 3 C s 138 4.495477 5 C s
196 -4.240527 7 C s 51 -3.466676 2 C s
76 3.187924 3 C s 135 3.172722 5 C px
285 -2.746874 10 C py 163 -2.699312 6 C s
254 -2.452316 9 C s 47 2.359693 2 C s
Vector 209 Occ=0.000000D+00 E= 1.669776D+00
MO Center= -6.3D-01, 3.4D-01, 3.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -12.789545 2 C s 47 12.624725 2 C s
168 -9.995114 6 C px 80 6.984678 3 C s
225 6.696885 8 C s 227 6.717112 8 C py
255 6.493554 9 C px 135 6.067534 5 C px
140 -5.813677 5 C py 197 -5.833914 7 C px
Vector 210 Occ=0.000000D+00 E= 1.684873D+00
MO Center= 1.6D+00, 1.4D+00, -2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 10.292829 6 C px 227 -8.777095 8 C py
167 7.966278 6 C s 197 7.503301 7 C px
136 -6.423216 5 C py 134 -6.235665 5 C s
255 -5.680890 9 C px 223 5.423204 8 C py
284 -5.281448 10 C px 165 -5.249623 6 C py
Vector 211 Occ=0.000000D+00 E= 1.716745D+00
MO Center= 1.6D+00, 2.7D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 10.775844 5 C s 250 6.957327 9 C s
279 -5.905998 10 C s 163 -5.596442 6 C s
76 -5.163513 3 C s 281 -4.864222 10 C py
330 3.992790 14 H s 221 -3.584719 8 C s
284 -3.244361 10 C px 351 -3.139957 16 H s
Vector 212 Occ=0.000000D+00 E= 1.747335D+00
MO Center= 7.8D-01, 5.0D-02, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.353381 1 Cl s 227 4.884490 8 C py
255 4.129658 9 C px 197 -3.868312 7 C px
279 -3.425856 10 C s 167 -3.384042 6 C s
283 3.225611 10 C s 169 -2.945949 6 C py
284 2.754158 10 C px 134 2.648141 5 C s
Vector 213 Occ=0.000000D+00 E= 1.776356D+00
MO Center= -1.3D+00, -2.4D-01, 7.8D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.795205 1 Cl s 225 -5.060550 8 C s
22 -3.532316 1 Cl s 37 -3.515725 1 Cl dzz
47 -3.446535 2 C s 32 -3.342718 1 Cl dxx
35 -3.323395 1 Cl dyy 139 -3.264007 5 C px
51 -3.019790 2 C s 283 2.843729 10 C s
Vector 214 Occ=0.000000D+00 E= 1.791358D+00
MO Center= 2.7D-01, 5.6D-01, 7.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -4.036332 6 C s 51 3.801540 2 C s
227 3.425214 8 C py 197 -3.266395 7 C px
279 3.099400 10 C s 340 -3.067176 15 H s
284 2.837221 10 C px 320 2.844923 13 H s
255 2.754437 9 C px 169 -2.692845 6 C py
Vector 215 Occ=0.000000D+00 E= 1.825199D+00
MO Center= -7.7D-01, -3.0D-01, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.471208 1 Cl s 279 7.457090 10 C s
250 -4.789097 9 C s 136 4.371671 5 C py
281 3.156118 10 C py 35 -2.941731 1 Cl dyy
32 -2.871483 1 Cl dxx 22 -2.855020 1 Cl s
37 -2.854843 1 Cl dzz 47 -2.793854 2 C s
Vector 216 Occ=0.000000D+00 E= 1.903168D+00
MO Center= -9.8D-01, 5.5D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.646694 1 Cl s 47 -7.640361 2 C s
43 4.896961 2 C s 90 -3.807236 3 C dxx
105 3.607587 4 O s 22 -3.227137 1 Cl s
64 2.954526 2 C dyy 61 2.888741 2 C dxx
66 2.872680 2 C dzz 72 -2.811992 3 C s
Vector 217 Occ=0.000000D+00 E= 1.977744D+00
MO Center= 2.4D+00, -1.5D-01, -4.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.927589 8 C s 223 4.607930 8 C py
135 -3.955735 5 C px 251 3.749382 9 C px
136 -3.365413 5 C py 252 3.177194 9 C py
236 3.036787 8 C dxy 165 -2.914905 6 C py
163 2.815311 6 C s 280 2.798690 10 C px
Vector 218 Occ=0.000000D+00 E= 1.997084D+00
MO Center= 2.0D+00, 4.3D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.400983 9 C s 279 -3.883843 10 C s
236 3.315088 8 C dxy 178 3.267181 6 C dxy
294 3.087116 10 C dxy 265 2.967567 9 C dxy
196 -2.847465 7 C s 207 2.804564 7 C dxy
192 -2.716365 7 C s 254 2.548233 9 C s
Vector 219 Occ=0.000000D+00 E= 2.022940D+00
MO Center= 1.1D+00, 9.5D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.438165 2 C s 238 -4.422055 8 C dyy
135 3.985481 5 C px 207 -3.892971 7 C dxy
250 3.857222 9 C s 192 3.653771 7 C s
265 3.473420 9 C dxy 279 -3.341491 10 C s
164 -3.145418 6 C px 134 -2.997037 5 C s
Vector 220 Occ=0.000000D+00 E= 2.042210D+00
MO Center= 2.6D-01, 6.0D-01, 7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.600539 9 C dxy 238 -4.203158 8 C dyy
151 3.976103 5 C dyy 294 3.934204 10 C dxy
279 -3.629869 10 C s 136 -3.574135 5 C py
293 -3.493228 10 C dxx 130 3.290318 5 C s
264 3.155480 9 C dxx 275 -3.134224 10 C s
Vector 221 Occ=0.000000D+00 E= 2.084144D+00
MO Center= 1.5D-01, 6.7D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.816271 3 C s 134 -5.266068 5 C s
275 -5.285313 10 C s 151 4.663374 5 C dyy
177 -4.325412 6 C dxx 149 -4.014275 5 C dxy
130 3.947561 5 C s 296 -3.452560 10 C dyy
196 -3.430401 7 C s 188 3.232219 7 C s
Vector 222 Occ=0.000000D+00 E= 2.142284D+00
MO Center= -1.2D-01, 4.1D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 4.753032 16 H s 149 4.448026 5 C dxy
91 4.184884 3 C dxy 246 3.933577 9 C s
296 -3.906892 10 C dyy 293 -3.867983 10 C dxx
148 3.564824 5 C dxx 275 -3.434801 10 C s
76 3.417043 3 C s 267 3.394597 9 C dyy
Vector 223 Occ=0.000000D+00 E= 2.244512D+00
MO Center= 6.7D-01, 3.0D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 6.262516 10 C dxy 350 -6.134737 16 H s
178 -5.361440 6 C dxy 148 -5.271212 5 C dxx
254 -4.679235 9 C s 320 -4.623350 13 H s
296 4.496785 10 C dyy 284 4.350862 10 C px
151 4.069063 5 C dyy 225 -3.924003 8 C s
Vector 224 Occ=0.000000D+00 E= 2.294834D+00
MO Center= -1.6D+00, -1.3D+00, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.126436 15 H s 250 3.977015 9 C s
265 3.849532 9 C dxy 267 -3.175739 9 C dyy
279 -3.077090 10 C s 330 -2.979277 14 H s
235 2.886100 8 C dxx 196 2.596041 7 C s
246 -2.598243 9 C s 163 2.519149 6 C s
Vector 225 Occ=0.000000D+00 E= 2.319146D+00
MO Center= 7.0D-01, -6.5D-02, -2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 9.732822 15 H s 265 9.042755 9 C dxy
350 -7.984150 16 H s 294 7.422274 10 C dxy
267 -7.330848 9 C dyy 296 6.361024 10 C dyy
250 5.917982 9 C s 330 -5.858051 14 H s
246 -5.765618 9 C s 235 5.718971 8 C dxx
Vector 226 Occ=0.000000D+00 E= 2.329793D+00
MO Center= -2.1D+00, -1.6D+00, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 3.201621 10 C dxy 265 2.995506 9 C dxy
47 2.709690 2 C s 350 -2.472891 16 H s
340 2.417222 15 H s 196 2.263966 7 C s
140 -2.078574 5 C py 51 -1.792359 2 C s
255 1.766016 9 C px 283 1.731795 10 C s
Vector 227 Occ=0.000000D+00 E= 2.389088D+00
MO Center= -2.2D+00, -1.5D+00, -3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 -5.442675 3 C s 51 5.146739 2 C s
134 3.682124 5 C s 225 -3.271650 8 C s
81 2.489789 3 C px 168 1.913445 6 C px
82 1.890619 3 C py 47 1.878608 2 C s
139 1.655646 5 C px 196 -1.618089 7 C s
Vector 228 Occ=0.000000D+00 E= 2.424759D+00
MO Center= -2.3D+00, -1.6D+00, -8.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 7.042684 3 C s 284 6.700371 10 C px
225 -4.613117 8 C s 283 4.623856 10 C s
254 -4.587662 9 C s 168 -4.433860 6 C px
255 4.176430 9 C px 196 4.004701 7 C s
279 3.913972 10 C s 47 -3.844147 2 C s
Vector 229 Occ=0.000000D+00 E= 2.439644D+00
MO Center= -2.1D+00, -1.6D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -1.691063 2 C pz 47 1.588744 2 C s
105 1.405596 4 O s 151 1.308747 5 C dyy
250 -1.312266 9 C s 16 -1.275284 1 Cl px
17 -1.167850 1 Cl py 265 1.148535 9 C dxy
93 -1.141255 3 C dyy 130 1.130724 5 C s
Vector 230 Occ=0.000000D+00 E= 2.492204D+00
MO Center= -1.2D+00, 2.6D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.609538 2 C s 149 -4.835409 5 C dxy
279 4.295359 10 C s 250 -4.245429 9 C s
91 -4.035752 3 C dxy 296 -3.592681 10 C dyy
81 3.422474 3 C px 350 3.384794 16 H s
275 -3.229413 10 C s 340 -3.204363 15 H s
Vector 231 Occ=0.000000D+00 E= 2.519545D+00
MO Center= -2.0D+00, -1.2D+00, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 6.446247 3 C s 105 5.171210 4 O s
51 -5.102670 2 C s 284 3.949876 10 C px
254 -3.547602 9 C s 78 -3.387009 3 C py
255 3.369898 9 C px 134 -3.154891 5 C s
285 -2.843747 10 C py 47 -2.769306 2 C s
Vector 232 Occ=0.000000D+00 E= 2.538211D+00
MO Center= -1.8D+00, -1.0D+00, 4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.148622 7 C s 279 3.847630 10 C s
138 -3.269731 5 C s 134 -2.888059 5 C s
91 -2.810631 3 C dxy 149 -2.800066 5 C dxy
168 -2.779094 6 C px 136 2.752502 5 C py
296 -2.503566 10 C dyy 350 2.485166 16 H s
Vector 233 Occ=0.000000D+00 E= 2.578820D+00
MO Center= -1.7D+00, 5.4D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.070922 4 O s 78 -5.457000 3 C py
134 -4.565450 5 C s 107 -4.221906 4 O py
47 -4.006379 2 C s 109 3.555393 4 O s
91 3.292130 3 C dxy 77 3.244601 3 C px
51 -3.145464 2 C s 139 -3.122244 5 C px
Vector 234 Occ=0.000000D+00 E= 2.653636D+00
MO Center= 1.5D+00, 3.6D-01, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.968581 3 C s 6 -1.562483 1 Cl s
105 1.414341 4 O s 284 1.366088 10 C px
225 -1.295589 8 C s 254 -1.285531 9 C s
340 1.060947 15 H s 134 -0.999700 5 C s
78 -0.960266 3 C py 48 -0.853800 2 C px
Vector 235 Occ=0.000000D+00 E= 2.682929D+00
MO Center= -1.6D+00, -1.2D+00, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.739752 1 Cl s 51 -4.458377 2 C s
196 -2.682146 7 C s 138 2.588272 5 C s
225 2.522100 8 C s 47 -2.507809 2 C s
105 -2.307958 4 O s 134 2.235897 5 C s
279 -2.168478 10 C s 80 2.080715 3 C s
Vector 236 Occ=0.000000D+00 E= 2.770992D+00
MO Center= 1.4D-02, 9.1D-02, 2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.956564 3 C s 47 2.790287 2 C s
196 -2.521719 7 C s 285 -2.433494 10 C py
300 -2.380521 11 H s 256 2.170299 9 C py
284 2.119043 10 C px 255 1.920453 9 C px
227 1.853126 8 C py 283 1.830931 10 C s
Vector 237 Occ=0.000000D+00 E= 2.806040D+00
MO Center= 2.0D+00, 6.7D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.867021 2 C s 279 -1.487140 10 C s
80 -1.201631 3 C s 220 -1.190248 8 C pz
76 1.153999 3 C s 135 1.029685 5 C px
82 0.919932 3 C py 250 0.902737 9 C s
216 0.893371 8 C pz 285 0.892179 10 C py
Vector 238 Occ=0.000000D+00 E= 2.814552D+00
MO Center= 2.0D+00, 2.8D-01, -3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.596968 2 C s 139 2.366004 5 C px
254 -1.995210 9 C s 82 1.896257 3 C py
81 1.765055 3 C px 168 1.618378 6 C px
283 -1.543672 10 C s 227 -1.316845 8 C py
83 -1.234477 3 C pz 279 -1.170304 10 C s
Vector 239 Occ=0.000000D+00 E= 2.848743D+00
MO Center= 1.0D+00, -4.0D-01, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.891574 9 C s 340 4.083110 15 H s
80 -3.292071 3 C s 51 3.138230 2 C s
134 2.903337 5 C s 310 2.645166 12 H s
77 -2.575400 3 C px 135 -2.576611 5 C px
284 -2.228403 10 C px 252 2.098459 9 C py
Vector 240 Occ=0.000000D+00 E= 2.861271D+00
MO Center= 1.4D+00, 2.8D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.051593 2 C s 254 -3.073817 9 C s
139 2.595047 5 C px 310 2.248027 12 H s
330 -2.139721 14 H s 167 -1.897730 6 C s
340 -1.886122 15 H s 196 1.606222 7 C s
81 1.590633 3 C px 82 1.461762 3 C py
Vector 241 Occ=0.000000D+00 E= 2.885513D+00
MO Center= 2.1D-01, 2.2D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.524592 12 H s 51 -1.897660 2 C s
43 -1.732208 2 C s 48 1.648253 2 C px
81 -1.460963 3 C px 196 1.458809 7 C s
168 -1.363804 6 C px 80 -1.226396 3 C s
61 -1.191394 2 C dxx 139 -1.131003 5 C px
Vector 242 Occ=0.000000D+00 E= 2.920170D+00
MO Center= 3.5D-01, -2.1D-01, 3.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.672291 11 H s 47 -3.261961 2 C s
76 2.666342 3 C s 279 -2.308230 10 C s
135 2.225126 5 C px 350 -2.222298 16 H s
163 -2.202575 6 C s 78 -1.979327 3 C py
48 -1.878991 2 C px 250 1.817570 9 C s
Vector 243 Occ=0.000000D+00 E= 2.944280D+00
MO Center= -6.5D-01, 5.0D-02, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.360013 2 C s 76 -2.856660 3 C s
51 -2.787096 2 C s 310 -2.313785 12 H s
78 2.281227 3 C py 300 -2.073871 11 H s
279 -1.925677 10 C s 134 1.793191 5 C s
196 1.520207 7 C s 250 1.329077 9 C s
Vector 244 Occ=0.000000D+00 E= 2.975518D+00
MO Center= 7.3D-01, 1.4D+00, 7.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 5.358355 13 H s 163 5.055045 6 C s
159 -3.597471 6 C s 165 -3.448400 6 C py
350 -3.382044 16 H s 196 2.854863 7 C s
250 2.775687 9 C s 164 2.715241 6 C px
180 -2.424891 6 C dyy 105 2.353406 4 O s
Vector 245 Occ=0.000000D+00 E= 2.997837D+00
MO Center= 1.4D+00, 2.0D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.687484 5 C s 51 3.415429 2 C s
225 3.369221 8 C s 330 3.140088 14 H s
76 -3.095452 3 C s 283 -3.066339 10 C s
47 2.993184 2 C s 281 -2.856667 10 C py
222 -2.711003 8 C px 80 -2.223797 3 C s
Vector 246 Occ=0.000000D+00 E= 3.047372D+00
MO Center= 1.3D+00, -5.2D-02, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 -4.196316 6 C s 51 3.974797 2 C s
196 3.832566 7 C s 254 -3.761584 9 C s
168 -3.574440 6 C px 135 3.507381 5 C px
284 3.471510 10 C px 47 3.421017 2 C s
221 3.411468 8 C s 139 3.392890 5 C px
Vector 247 Occ=0.000000D+00 E= 3.075853D+00
MO Center= 5.4D-01, 3.3D-01, 5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 3.903309 3 C s 225 2.036838 8 C s
51 -1.844489 2 C s 284 -1.844083 10 C px
81 -1.798724 3 C px 167 1.587107 6 C s
149 1.508114 5 C dxy 250 1.505202 9 C s
283 -1.380958 10 C s 350 -1.287108 16 H s
Vector 248 Occ=0.000000D+00 E= 3.093725D+00
MO Center= 1.1D+00, 3.1D-01, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.757281 2 C s 47 1.995094 2 C s
300 -1.438034 11 H s 221 1.340019 8 C s
284 -1.212624 10 C px 109 -1.041702 4 O s
222 -1.004176 8 C px 136 -0.970584 5 C py
105 0.939655 4 O s 340 -0.922631 15 H s
Vector 249 Occ=0.000000D+00 E= 3.114722D+00
MO Center= 7.0D-01, 6.4D-01, -5.3D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 3.397042 6 C s 168 3.020008 6 C px
196 -2.910174 7 C s 254 2.898317 9 C s
105 -2.512946 4 O s 284 -2.283366 10 C px
350 -2.243458 16 H s 140 2.202953 5 C py
221 2.146787 8 C s 296 2.019011 10 C dyy
Vector 250 Occ=0.000000D+00 E= 3.119197D+00
MO Center= 1.7D+00, 6.2D-01, -2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 2.191338 6 C px 196 -2.176092 7 C s
51 2.116426 2 C s 254 1.568066 9 C s
284 -1.286951 10 C px 140 1.261314 5 C py
221 1.239758 8 C s 300 -1.158680 11 H s
197 1.142819 7 C px 167 1.114471 6 C s
Vector 251 Occ=0.000000D+00 E= 3.146624D+00
MO Center= -6.8D-02, 8.6D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.033140 4 O s 80 3.241126 3 C s
167 -3.160078 6 C s 254 -2.963538 9 C s
140 -2.639148 5 C py 168 -2.600228 6 C px
279 2.380053 10 C s 255 2.272150 9 C px
109 -2.253242 4 O s 227 2.171514 8 C py
Vector 252 Occ=0.000000D+00 E= 3.183964D+00
MO Center= 5.1D-01, 6.7D-01, 4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.490746 4 O s 80 5.523145 3 C s
225 -3.885501 8 C s 47 -3.596440 2 C s
250 3.146290 9 C s 284 3.014348 10 C px
78 -2.503596 3 C py 283 2.173085 10 C s
134 -2.145636 5 C s 136 2.096210 5 C py
Vector 253 Occ=0.000000D+00 E= 3.204555D+00
MO Center= 1.5D-01, 2.6D-01, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.521193 2 C s 221 -3.974696 8 C s
105 3.953246 4 O s 279 -3.443677 10 C s
139 3.353539 5 C px 80 3.073275 3 C s
254 -3.063040 9 C s 250 2.815159 9 C s
134 2.670024 5 C s 310 2.593003 12 H s
Vector 254 Occ=0.000000D+00 E= 3.204965D+00
MO Center= 6.9D-01, 3.2D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.526680 5 C s 310 -2.190653 12 H s
192 -2.097214 7 C s 225 -1.713036 8 C s
168 1.485980 6 C px 105 1.468881 4 O s
279 -1.445328 10 C s 281 -1.410981 10 C py
188 1.396741 7 C s 238 -1.321902 8 C dyy
Vector 255 Occ=0.000000D+00 E= 3.230690D+00
MO Center= 1.2D+00, 2.8D-01, -5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.252458 5 C s 279 -6.163621 10 C s
221 -5.884853 8 C s 250 5.865024 9 C s
225 5.128926 8 C s 163 -4.589809 6 C s
281 -4.369337 10 C py 283 -3.496149 10 C s
252 3.439688 9 C py 135 3.368062 5 C px
Vector 256 Occ=0.000000D+00 E= 3.262437D+00
MO Center= 1.1D+00, 7.2D-01, -7.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.129589 9 C s 105 -3.145479 4 O s
47 2.962523 2 C s 78 2.307118 3 C py
164 2.285882 6 C px 320 2.175863 13 H s
196 1.967069 7 C s 91 -1.875012 3 C dxy
280 -1.877913 10 C px 169 -1.859689 6 C py
Vector 257 Occ=0.000000D+00 E= 3.295989D+00
MO Center= 6.6D-01, 2.6D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.757409 5 C s 300 -2.659183 11 H s
225 1.881435 8 C s 105 -1.859843 4 O s
43 1.842321 2 C s 47 -1.682158 2 C s
283 -1.449230 10 C s 281 -1.414874 10 C py
62 -1.332038 2 C dxy 135 1.293714 5 C px
Vector 258 Occ=0.000000D+00 E= 3.304785D+00
MO Center= 1.3D+00, 5.5D-01, -8.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 1.937408 11 H s 76 -1.557045 3 C s
43 -1.500555 2 C s 105 1.228849 4 O s
320 -1.206746 13 H s 47 1.197803 2 C s
310 1.110374 12 H s 61 -1.056867 2 C dxx
192 1.002457 7 C s 62 0.880442 2 C dxy
Vector 259 Occ=0.000000D+00 E= 3.314953D+00
MO Center= 1.8D+00, -1.4D-01, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.183343 9 C s 80 -2.597178 3 C s
139 -2.149350 5 C px 196 2.124091 7 C s
246 -2.090233 9 C s 76 -2.042038 3 C s
134 1.986047 5 C s 285 1.819671 10 C py
136 1.766953 5 C py 138 -1.753214 5 C s
Vector 260 Occ=0.000000D+00 E= 3.333122D+00
MO Center= 9.3D-01, 2.8D-01, -2.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 1.857547 9 C px 167 -1.706284 6 C s
139 1.626516 5 C px 51 1.599755 2 C s
135 1.560870 5 C px 80 1.539620 3 C s
226 -1.434689 8 C px 227 1.272881 8 C py
264 1.276692 9 C dxx 196 -1.263930 7 C s
Vector 261 Occ=0.000000D+00 E= 3.336808D+00
MO Center= 1.2D+00, 4.3D-01, -6.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 2.434953 8 C s 134 -2.362863 5 C s
51 2.236256 2 C s 105 -1.619071 4 O s
47 1.585853 2 C s 340 -1.496572 15 H s
300 1.435746 11 H s 22 -1.228848 1 Cl s
225 -1.216933 8 C s 43 -1.171915 2 C s
Vector 262 Occ=0.000000D+00 E= 3.356166D+00
MO Center= 1.2D+00, 2.0D-01, -9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.298456 2 C s 134 -2.772313 5 C s
76 -2.529337 3 C s 250 2.429579 9 C s
47 2.334663 2 C s 330 -1.801657 14 H s
251 -1.745787 9 C px 80 -1.663526 3 C s
135 -1.609079 5 C px 164 1.560712 6 C px
Vector 263 Occ=0.000000D+00 E= 3.364400D+00
MO Center= -2.0D-01, -2.7D-01, 4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.364577 5 C s 250 2.761431 9 C s
51 -2.427202 2 C s 281 -2.010427 10 C py
135 1.973136 5 C px 221 -1.725266 8 C s
279 -1.728905 10 C s 49 -1.609719 2 C py
138 1.535930 5 C s 163 -1.522558 6 C s
Vector 264 Occ=0.000000D+00 E= 3.388203D+00
MO Center= 5.2D-01, 2.9D-01, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.852716 9 C s 279 -2.853854 10 C s
105 -2.692245 4 O s 163 -2.669037 6 C s
225 2.315816 8 C s 76 2.092079 3 C s
135 2.016822 5 C px 134 2.001532 5 C s
284 -1.808950 10 C px 80 -1.754822 3 C s
Vector 265 Occ=0.000000D+00 E= 3.405735D+00
MO Center= 1.5D+00, 5.5D-01, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.207608 6 C s 279 3.426285 10 C s
250 -3.193408 9 C s 138 -2.993699 5 C s
281 2.523221 10 C py 80 -2.486830 3 C s
254 2.418997 9 C s 139 -2.362738 5 C px
135 -2.158426 5 C px 225 -1.994059 8 C s
Vector 266 Occ=0.000000D+00 E= 3.415253D+00
MO Center= -2.3D-01, 1.5D-01, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 -2.883339 6 C s 76 2.824575 3 C s
225 2.640363 8 C s 284 -2.318826 10 C px
78 -2.148335 3 C py 80 -1.967069 3 C s
136 1.955234 5 C py 51 -1.749573 2 C s
134 -1.756345 5 C s 47 -1.737120 2 C s
Vector 267 Occ=0.000000D+00 E= 3.441697D+00
MO Center= 1.1D-01, 4.4D-02, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.406623 2 C s 134 2.846615 5 C s
78 2.213559 3 C py 76 -1.946413 3 C s
136 -1.693916 5 C py 192 -1.677272 7 C s
275 -1.617309 10 C s 62 1.354289 2 C dxy
264 1.196958 9 C dxx 254 -1.145303 9 C s
Vector 268 Occ=0.000000D+00 E= 3.448979D+00
MO Center= 9.6D-01, 7.7D-02, -3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.139444 5 C s 221 -3.836067 8 C s
225 -3.777169 8 C s 256 2.674524 9 C py
252 2.618221 9 C py 76 -2.357364 3 C s
279 2.237100 10 C s 192 -2.128452 7 C s
149 -2.099913 5 C dxy 285 -2.091379 10 C py
Vector 269 Occ=0.000000D+00 E= 3.467153D+00
MO Center= 9.7D-01, 1.7D-01, -4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.160188 10 C s 134 -5.353970 5 C s
250 -5.016277 9 C s 275 -3.590539 10 C s
281 3.335416 10 C py 136 3.070174 5 C py
221 2.813579 8 C s 340 -2.661851 15 H s
246 2.474009 9 C s 252 -2.423461 9 C py
Vector 270 Occ=0.000000D+00 E= 3.492554D+00
MO Center= 1.3D+00, 5.1D-01, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.273997 8 C s 76 6.126108 3 C s
192 -5.115134 7 C s 168 -4.608757 6 C px
254 -4.556696 9 C s 136 3.673597 5 C py
196 3.626007 7 C s 252 -3.596349 9 C py
135 3.558104 5 C px 340 -3.559741 15 H s
Vector 271 Occ=0.000000D+00 E= 3.506387D+00
MO Center= 4.7D-01, 5.8D-01, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.017539 9 C s 221 -1.685379 8 C s
78 -1.614781 3 C py 227 -1.456984 8 C py
47 -1.408347 2 C s 284 -1.411785 10 C px
167 1.403119 6 C s 79 1.345646 3 C pz
310 1.317016 12 H s 49 -1.281814 2 C py
Vector 272 Occ=0.000000D+00 E= 3.515229D+00
MO Center= 7.2D-01, 1.3D-01, 4.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.735173 10 C s 250 -6.539512 9 C s
221 4.359282 8 C s 134 -3.696691 5 C s
192 -3.308055 7 C s 136 3.117829 5 C py
105 2.699435 4 O s 281 2.492213 10 C py
252 -2.197075 9 C py 196 2.125007 7 C s
Vector 273 Occ=0.000000D+00 E= 3.519896D+00
MO Center= 1.6D+00, 6.7D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.083056 5 C s 254 5.617550 9 C s
80 -5.156747 3 C s 139 -4.305610 5 C px
279 -4.116941 10 C s 192 3.543653 7 C s
138 -3.227456 5 C s 225 -3.163289 8 C s
163 -3.006212 6 C s 283 2.819514 10 C s
Vector 274 Occ=0.000000D+00 E= 3.534511D+00
MO Center= -2.0D-01, -3.1D-01, 4.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.998037 9 C s 47 -4.972485 2 C s
279 -4.613795 10 C s 51 3.603566 2 C s
192 3.364797 7 C s 221 -2.837411 8 C s
78 -2.572818 3 C py 76 2.557665 3 C s
280 -2.528983 10 C px 163 -2.388866 6 C s
Vector 275 Occ=0.000000D+00 E= 3.547503D+00
MO Center= 2.5D-01, 9.5D-02, 2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.267074 3 C s 135 3.165512 5 C px
250 2.736327 9 C s 51 -2.500039 2 C s
134 -2.246330 5 C s 196 2.217124 7 C s
221 -2.218774 8 C s 47 2.205042 2 C s
254 -2.037145 9 C s 280 -1.954436 10 C px
Vector 276 Occ=0.000000D+00 E= 3.578725D+00
MO Center= 1.4D+00, 1.4D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.248291 10 C s 47 -5.070012 2 C s
136 4.063781 5 C py 78 -3.955849 3 C py
134 -3.188642 5 C s 80 -2.650637 3 C s
105 2.562463 4 O s 51 1.995052 2 C s
138 -1.999116 5 C s 281 1.942514 10 C py
Vector 277 Occ=0.000000D+00 E= 3.583223D+00
MO Center= 1.6D+00, 1.8D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.116117 10 C s 136 3.440376 5 C py
134 -2.694118 5 C s 105 1.909523 4 O s
163 -1.806312 6 C s 78 -1.718904 3 C py
254 -1.595178 9 C s 149 -1.475015 5 C dxy
80 1.423615 3 C s 77 1.291008 3 C px
Vector 278 Occ=0.000000D+00 E= 3.600872D+00
MO Center= 6.0D-01, 2.3D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.691665 10 C s 136 3.267656 5 C py
254 2.305550 9 C s 47 -2.282642 2 C s
192 -2.170040 7 C s 80 -2.079625 3 C s
310 -1.934762 12 H s 164 1.759274 6 C px
139 -1.709577 5 C px 78 -1.556712 3 C py
Vector 279 Occ=0.000000D+00 E= 3.615061D+00
MO Center= 1.2D+00, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.858326 6 C s 192 -4.876228 7 C s
221 3.043039 8 C s 250 -2.268677 9 C s
136 -2.202840 5 C py 134 -1.779228 5 C s
222 -1.420130 8 C px 194 1.402167 7 C py
94 -1.283102 3 C dyz 165 -1.276793 6 C py
Vector 280 Occ=0.000000D+00 E= 3.621616D+00
MO Center= 4.5D-01, 4.8D-01, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.602498 10 C s 192 -4.410865 7 C s
250 -4.344562 9 C s 80 -3.946153 3 C s
51 3.727088 2 C s 138 -3.570874 5 C s
135 -3.151976 5 C px 221 2.777283 8 C s
254 2.518092 9 C s 164 2.418821 6 C px
Vector 281 Occ=0.000000D+00 E= 3.642803D+00
MO Center= 1.6D+00, 1.1D+00, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.633431 7 C s 221 -4.836269 8 C s
196 4.549914 7 C s 254 -3.143201 9 C s
51 3.059342 2 C s 194 -2.895967 7 C py
250 2.813092 9 C s 77 -2.723343 3 C px
222 2.670327 8 C px 76 -2.515221 3 C s
Vector 282 Occ=0.000000D+00 E= 3.660048D+00
MO Center= 7.7D-01, 5.0D-01, 9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.868091 7 C s 279 -7.152234 10 C s
221 -5.610949 8 C s 250 5.571013 9 C s
134 4.204822 5 C s 163 -3.575692 6 C s
252 2.630112 9 C py 222 2.607021 8 C px
281 -2.490899 10 C py 164 -2.450991 6 C px
Vector 283 Occ=0.000000D+00 E= 3.671165D+00
MO Center= 9.5D-01, 5.6D-01, 2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 9.461791 6 C s 192 -6.211562 7 C s
134 -5.385794 5 C s 136 -5.123007 5 C py
250 -4.733698 9 C s 221 4.157645 8 C s
165 -3.570318 6 C py 135 -2.940514 5 C px
254 2.773943 9 C s 280 2.632882 10 C px
Vector 284 Occ=0.000000D+00 E= 3.691385D+00
MO Center= 1.5D+00, 3.4D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 7.136094 5 C s 192 6.109460 7 C s
221 -5.228686 8 C s 163 -4.744303 6 C s
279 -4.352077 10 C s 227 4.298520 8 C py
281 -3.401233 10 C py 223 -3.197521 8 C py
254 3.184607 9 C s 194 -2.875495 7 C py
Vector 285 Occ=0.000000D+00 E= 3.709444D+00
MO Center= 1.2D+00, 5.6D-01, -1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.686218 7 C s 279 -9.694006 10 C s
163 -9.307617 6 C s 221 -8.155013 8 C s
134 8.044087 5 C s 250 7.295546 9 C s
135 6.530898 5 C px 281 -4.556994 10 C py
194 -3.334488 7 C py 165 3.197860 6 C py
Vector 286 Occ=0.000000D+00 E= 3.724407D+00
MO Center= 1.0D-01, 3.4D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 7.052574 2 C s 279 -6.477614 10 C s
192 5.997490 7 C s 225 -5.816359 8 C s
250 5.230843 9 C s 163 -3.595124 6 C s
221 -3.416744 8 C s 81 3.165087 3 C px
134 3.168906 5 C s 139 2.962083 5 C px
Vector 287 Occ=0.000000D+00 E= 3.760756D+00
MO Center= 1.2D+00, 4.4D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 4.178355 3 C s 221 -4.072745 8 C s
135 4.024963 5 C px 254 -3.645511 9 C s
192 3.388875 7 C s 250 3.290725 9 C s
77 2.886046 3 C px 163 -2.692562 6 C s
279 -2.675284 10 C s 275 2.588186 10 C s
Vector 288 Occ=0.000000D+00 E= 3.772519D+00
MO Center= 1.2D+00, 3.5D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 3.947603 8 C s 51 -3.576905 2 C s
135 -3.542990 5 C px 163 3.126015 6 C s
250 -2.939922 9 C s 254 2.920864 9 C s
76 -2.838339 3 C s 279 2.820462 10 C s
192 -2.756386 7 C s 196 -2.590702 7 C s
Vector 289 Occ=0.000000D+00 E= 3.797449D+00
MO Center= 7.5D-01, 4.2D-01, 5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.536774 7 C s 163 -3.775425 6 C s
76 3.213685 3 C s 254 -3.115048 9 C s
192 2.888559 7 C s 340 2.381651 15 H s
47 -2.348739 2 C s 236 -2.297895 8 C dxy
225 -2.220945 8 C s 227 -2.033244 8 C py
Vector 290 Occ=0.000000D+00 E= 3.848224D+00
MO Center= 5.5D-01, 3.3D-01, 8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 4.520096 10 C dyy 350 -4.090425 16 H s
135 -3.987130 5 C px 51 -3.155873 2 C s
225 -3.118005 8 C s 149 2.992180 5 C dxy
91 2.736037 3 C dxy 340 2.500789 15 H s
265 2.474414 9 C dxy 167 2.293303 6 C s
Vector 291 Occ=0.000000D+00 E= 3.870467D+00
MO Center= 2.5D-01, 3.3D-01, 2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -4.640133 7 C s 225 -4.644530 8 C s
265 -4.596148 9 C dxy 168 4.352395 6 C px
294 -4.167939 10 C dxy 350 3.897438 16 H s
279 3.712476 10 C s 340 -3.723969 15 H s
135 -3.424328 5 C px 149 -3.163297 5 C dxy
Vector 292 Occ=0.000000D+00 E= 3.930503D+00
MO Center= -3.0D-01, -9.4D-01, 7.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.096953 4 O s 77 2.074036 3 C px
167 -1.963949 6 C s 255 1.657146 9 C px
254 -1.640808 9 C s 284 1.611805 10 C px
80 1.572470 3 C s 139 1.547239 5 C px
135 1.457663 5 C px 140 -1.386133 5 C py
Vector 293 Occ=0.000000D+00 E= 3.957643D+00
MO Center= 2.0D+00, 4.7D-02, -3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.858297 3 C s 192 3.446560 7 C s
294 -3.102245 10 C dxy 284 2.842279 10 C px
283 2.481561 10 C s 51 -2.415231 2 C s
149 2.351931 5 C dxy 163 -2.304980 6 C s
227 2.282361 8 C py 255 2.191898 9 C px
Vector 294 Occ=0.000000D+00 E= 3.971130D+00
MO Center= 1.2D+00, 1.9D-01, -6.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 4.062981 6 C px 227 -3.953116 8 C py
136 -3.289188 5 C py 197 3.231036 7 C px
283 -3.247095 10 C s 255 -3.093991 9 C px
51 3.031572 2 C s 281 -2.849450 10 C py
284 -2.817852 10 C px 167 2.509334 6 C s
Vector 295 Occ=0.000000D+00 E= 3.973815D+00
MO Center= 1.4D+00, 1.5D-01, -5.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
294 -3.415648 10 C dxy 192 3.143842 7 C s
265 -3.129784 9 C dxy 254 2.293374 9 C s
178 2.026522 6 C dxy 134 2.000966 5 C s
221 -2.005601 8 C s 196 -1.932086 7 C s
238 1.926154 8 C dyy 149 1.822547 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.007174D+00
MO Center= 1.4D+00, 9.0D-01, -5.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 2.828870 9 C s 80 -2.483263 3 C s
139 -1.799645 5 C px 225 -1.464750 8 C s
135 -1.428771 5 C px 138 -1.374088 5 C s
76 -1.304649 3 C s 77 -1.209847 3 C px
140 1.180937 5 C py 134 1.124096 5 C s
Vector 297 Occ=0.000000D+00 E= 4.009959D+00
MO Center= 2.1D+00, 8.0D-01, -3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.436688 7 C s 134 2.304828 5 C s
163 -1.869184 6 C s 279 -1.635336 10 C s
221 -1.475146 8 C s 250 1.107004 9 C s
76 -1.065165 3 C s 51 1.058077 2 C s
188 -0.853639 7 C s 165 0.832097 6 C py
Vector 298 Occ=0.000000D+00 E= 4.025511D+00
MO Center= 6.8D-02, -7.6D-01, 5.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 4.368423 3 C s 134 -3.917919 5 C s
254 -3.868561 9 C s 76 3.831341 3 C s
51 -3.167863 2 C s 138 1.978460 5 C s
284 1.931100 10 C px 139 1.674650 5 C px
140 -1.535667 5 C py 72 -1.463811 3 C s
Vector 299 Occ=0.000000D+00 E= 4.054570D+00
MO Center= -3.0D-01, -1.9D-01, 6.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.398399 5 C s 279 -6.250494 10 C s
76 -3.913680 3 C s 163 -3.457248 6 C s
51 2.911083 2 C s 275 2.425832 10 C s
281 -2.313120 10 C py 130 -2.193315 5 C s
250 2.047333 9 C s 192 1.979726 7 C s
Vector 300 Occ=0.000000D+00 E= 4.078044D+00
MO Center= 1.7D+00, 6.1D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.189880 8 C s 235 -4.040156 8 C dxx
330 4.003700 14 H s 217 -3.865332 8 C s
196 3.427468 7 C s 51 -3.081490 2 C s
250 -3.090156 9 C s 267 2.901338 9 C dyy
163 2.813429 6 C s 225 -2.751203 8 C s
Vector 301 Occ=0.000000D+00 E= 4.095653D+00
MO Center= 1.1D+00, 3.5D-01, 8.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 4.844090 6 C s 51 2.889079 2 C s
320 2.871167 13 H s 250 -2.754451 9 C s
159 -2.528922 6 C s 180 -2.503346 6 C dyy
265 -2.459395 9 C dxy 178 2.438957 6 C dxy
149 2.383463 5 C dxy 254 -2.214931 9 C s
Vector 302 Occ=0.000000D+00 E= 4.097776D+00
MO Center= -6.0D-01, -4.3D-02, 7.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -4.738394 10 C s 192 4.513564 7 C s
221 -3.401101 8 C s 51 -3.050289 2 C s
275 2.954277 10 C s 149 2.723060 5 C dxy
225 2.694062 8 C s 168 -2.512630 6 C px
134 2.347445 5 C s 250 2.341730 9 C s
Vector 303 Occ=0.000000D+00 E= 4.105538D+00
MO Center= -5.0D-01, -5.9D-01, 9.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -2.511802 8 C s 340 2.416162 15 H s
76 2.344692 3 C s 192 2.327385 7 C s
225 2.102434 8 C s 246 -1.987018 9 C s
250 1.983477 9 C s 267 -1.922932 9 C dyy
217 1.558218 8 C s 254 -1.511779 9 C s
Vector 304 Occ=0.000000D+00 E= 4.125264D+00
MO Center= 7.8D-01, -1.6D-02, 5.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.091813 13 H s 148 2.689348 5 C dxx
265 2.661452 9 C dxy 76 -2.544650 3 C s
77 -2.498554 3 C px 180 -2.404456 6 C dyy
178 2.278857 6 C dxy 159 -2.178077 6 C s
135 -2.103500 5 C px 163 2.078602 6 C s
Vector 305 Occ=0.000000D+00 E= 4.143381D+00
MO Center= 7.2D-01, 1.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.677375 10 C s 134 -7.505686 5 C s
250 -6.211050 9 C s 51 4.790122 2 C s
163 3.323087 6 C s 130 3.061788 5 C s
139 2.946276 5 C px 296 -2.942148 10 C dyy
275 -2.644871 10 C s 221 2.606590 8 C s
Vector 306 Occ=0.000000D+00 E= 4.195735D+00
MO Center= 6.5D-01, 2.5D-01, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.721880 8 C s 296 3.200638 10 C dyy
350 -3.129694 16 H s 275 3.005185 10 C s
148 -2.775962 5 C dxx 167 -2.768632 6 C s
177 2.452191 6 C dxx 168 -2.350634 6 C px
254 -2.321139 9 C s 320 -2.287491 13 H s
Vector 307 Occ=0.000000D+00 E= 4.199723D+00
MO Center= 1.0D+00, -1.6D-02, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.237571 9 C s 279 -7.938951 10 C s
192 4.518429 7 C s 221 -4.257124 8 C s
196 -3.434582 7 C s 136 -2.866715 5 C py
164 -2.859178 6 C px 246 -2.791264 9 C s
281 -2.735050 10 C py 138 2.717777 5 C s
Vector 308 Occ=0.000000D+00 E= 4.222703D+00
MO Center= 3.2D-01, -3.2D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.389449 9 C s 196 5.048596 7 C s
225 -4.881058 8 C s 350 3.869390 16 H s
279 3.823993 10 C s 192 -3.794348 7 C s
275 -3.279676 10 C s 246 3.147675 9 C s
221 3.034065 8 C s 51 -2.986390 2 C s
Vector 309 Occ=0.000000D+00 E= 4.270221D+00
MO Center= 2.8D+00, 4.8D-01, -6.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.190660 8 C s 250 -4.091030 9 C s
223 -4.068327 8 C py 252 -3.831527 9 C py
265 2.985723 9 C dxy 225 -2.938667 8 C s
283 2.673184 10 C s 134 -2.636341 5 C s
255 2.581325 9 C px 251 -2.558542 9 C px
Vector 310 Occ=0.000000D+00 E= 4.336826D+00
MO Center= 1.9D+00, 2.7D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.292990 9 C s 246 -3.723179 9 C s
196 3.595334 7 C s 254 -3.176323 9 C s
238 3.106500 8 C dyy 279 -3.031230 10 C s
264 -2.995457 9 C dxx 275 2.824195 10 C s
51 2.762227 2 C s 217 2.631858 8 C s
Vector 311 Occ=0.000000D+00 E= 4.371555D+00
MO Center= 1.3D+00, -1.0D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.422356 5 C py 280 -6.824174 10 C px
251 -5.149228 9 C px 227 5.103231 8 C py
223 -5.049666 8 C py 168 -4.960189 6 C px
164 4.301044 6 C px 165 4.263210 6 C py
167 -4.241904 6 C s 197 -4.163141 7 C px
Vector 312 Occ=0.000000D+00 E= 4.393848D+00
MO Center= 1.3D+00, 7.5D-02, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.338289 16 H s 294 -6.071310 10 C dxy
340 -5.776270 15 H s 265 -5.612374 9 C dxy
279 -4.967663 10 C s 296 -4.414825 10 C dyy
196 4.339153 7 C s 254 -4.291982 9 C s
192 -3.917888 7 C s 267 3.402754 9 C dyy
Vector 313 Occ=0.000000D+00 E= 4.472835D+00
MO Center= 1.1D+00, 3.5D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 8.273940 5 C s 151 -5.639879 5 C dyy
340 5.199227 15 H s 246 -4.462748 9 C s
163 -4.323216 6 C s 130 -4.153302 5 C s
267 -4.133366 9 C dyy 178 4.039551 6 C dxy
275 3.962485 10 C s 293 3.890850 10 C dxx
Vector 314 Occ=0.000000D+00 E= 4.566211D+00
MO Center= 4.9D-01, 4.5D-01, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 5.094855 3 C s 254 4.094024 9 C s
320 4.081855 13 H s 330 -3.959939 14 H s
178 3.927994 6 C dxy 80 -3.878479 3 C s
148 3.788663 5 C dxx 163 -3.799301 6 C s
225 -3.407951 8 C s 72 -3.127368 3 C s
Vector 315 Occ=0.000000D+00 E= 4.582886D+00
MO Center= -2.0D+00, -1.6D+00, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.847945 1 Cl s 51 -7.256171 2 C s
5 6.178125 1 Cl s 32 -4.440601 1 Cl dxx
35 -4.400777 1 Cl dyy 37 -4.396220 1 Cl dzz
4 -3.624628 1 Cl s 26 -3.082905 1 Cl dxx
29 -3.091285 1 Cl dyy 31 -3.084770 1 Cl dzz
Vector 316 Occ=0.000000D+00 E= 4.691591D+00
MO Center= 1.9D+00, -6.5D-02, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.453974 5 C px 250 3.195089 9 C s
80 2.827393 3 C s 138 2.570001 5 C s
320 2.540274 13 H s 178 2.493895 6 C dxy
254 -2.330205 9 C s 163 -2.019421 6 C s
225 1.966355 8 C s 196 -1.825973 7 C s
Vector 317 Occ=0.000000D+00 E= 4.730414D+00
MO Center= -1.6D-01, -2.3D-01, 6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 8.761467 2 C s 279 2.400679 10 C s
350 -2.269336 16 H s 294 2.220323 10 C dxy
80 -2.159404 3 C s 192 -2.085281 7 C s
330 1.982422 14 H s 138 -1.962091 5 C s
22 -1.946581 1 Cl s 167 -1.847295 6 C s
Vector 318 Occ=0.000000D+00 E= 4.836860D+00
MO Center= 1.3D+00, 5.6D-01, -6.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.813231 2 C s 134 -3.168839 5 C s
139 2.938376 5 C px 178 -2.546585 6 C dxy
151 2.452370 5 C dyy 167 -2.318386 6 C s
254 -2.265960 9 C s 225 2.217919 8 C s
279 2.196130 10 C s 163 1.919395 6 C s
Vector 319 Occ=0.000000D+00 E= 4.959192D+00
MO Center= 7.8D-01, 4.2D-01, 2.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 4.093235 5 C s 80 3.935247 3 C s
139 3.672274 5 C px 225 3.493896 8 C s
196 -3.400102 7 C s 254 -2.492469 9 C s
51 -2.397604 2 C s 131 -1.938905 5 C px
285 -1.572588 10 C py 169 1.501822 6 C py
Vector 320 Occ=0.000000D+00 E= 5.062088D+00
MO Center= -8.4D-01, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.231645 8 C s 168 -1.937751 6 C px
51 -1.789417 2 C s 140 -1.558428 5 C py
196 1.562913 7 C s 83 1.315135 3 C pz
104 -1.248554 4 O pz 254 -1.182231 9 C s
226 -1.126514 8 C px 100 0.990376 4 O pz
Vector 321 Occ=0.000000D+00 E= 5.070011D+00
MO Center= 5.8D-01, 1.2D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.853882 8 C s 139 1.822214 5 C px
254 -1.819631 9 C s 168 -1.673518 6 C px
167 -1.553922 6 C s 226 -1.525092 8 C px
169 1.337702 6 C py 189 1.267855 7 C px
321 -1.221919 13 H s 322 -1.183653 13 H s
Vector 322 Occ=0.000000D+00 E= 5.090606D+00
MO Center= 2.2D+00, 2.0D-01, -4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.941296 5 C dxy 267 1.757585 9 C dyy
350 1.552690 16 H s 132 1.487282 5 C py
161 1.467590 6 C py 277 1.423799 10 C py
217 -1.400612 8 C s 80 1.386789 3 C s
294 -1.376800 10 C dxy 246 1.357896 9 C s
Vector 323 Occ=0.000000D+00 E= 5.125273D+00
MO Center= -1.1D+00, -1.3D-01, 9.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.717166 3 C s 91 1.472846 3 C dxy
284 1.434942 10 C px 51 -1.423162 2 C s
255 1.382423 9 C px 225 -1.360398 8 C s
280 -1.264178 10 C px 52 -1.238946 2 C px
149 1.242271 5 C dxy 283 1.211585 10 C s
Vector 324 Occ=0.000000D+00 E= 5.178739D+00
MO Center= 1.6D+00, -8.2D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 3.160543 9 C dxy 294 3.039439 10 C dxy
296 2.927436 10 C dyy 340 2.669691 15 H s
350 -2.666094 16 H s 267 -2.604350 9 C dyy
275 2.398580 10 C s 246 -2.381487 9 C s
256 2.199516 9 C py 285 -2.046037 10 C py
Vector 325 Occ=0.000000D+00 E= 5.217293D+00
MO Center= 1.5D+00, 4.0D-01, -2.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 2.715320 5 C dxy 276 -2.525061 10 C px
227 2.380953 8 C py 247 -2.284343 9 C px
51 -2.267514 2 C s 219 -2.128840 8 C py
132 2.071680 5 C py 283 2.055688 10 C s
236 1.909447 8 C dxy 255 1.905649 9 C px
Vector 326 Occ=0.000000D+00 E= 5.395802D+00
MO Center= -1.2D+00, 1.1D+00, 3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.621720 5 C dxy 47 -3.240790 2 C s
135 -3.078246 5 C px 77 -2.929634 3 C px
167 -2.509158 6 C s 51 2.114764 2 C s
196 2.028126 7 C s 138 -1.987385 5 C s
296 1.975968 10 C dyy 134 1.915727 5 C s
Vector 327 Occ=0.000000D+00 E= 6.222389D+00
MO Center= -1.5D+00, 1.3D+00, 3.9D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.541196 3 C dxy 73 2.077942 3 C px
74 -1.972066 3 C py 103 -1.875512 4 O py
151 1.872806 5 C dyy 163 1.817447 6 C s
294 1.698899 10 C dxy 72 -1.522563 3 C s
93 -1.499176 3 C dyy 102 1.468823 4 O px
Vector 328 Occ=0.000000D+00 E= 6.798162D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.547560 2 C s 196 1.400742 7 C s
225 -1.322365 8 C s 284 1.300710 10 C px
115 1.270833 4 O dxz 167 -1.079802 6 C s
117 0.862767 4 O dyz 138 -0.825914 5 C s
283 0.789714 10 C s 255 0.742645 9 C px
Vector 329 Occ=0.000000D+00 E= 6.862981D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.816679 2 C s 91 -1.305279 3 C dxy
139 1.293171 5 C px 196 -1.232145 7 C s
138 1.135716 5 C s 47 -1.088889 2 C s
80 1.040592 3 C s 283 -1.037288 10 C s
254 -1.031804 9 C s 169 0.992206 6 C py
Vector 330 Occ=0.000000D+00 E= 7.033528D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.415511 4 O dyz 115 -1.164330 4 O dxz
123 -1.045537 4 O dyz 134 -0.872396 5 C s
121 0.856087 4 O dxz 136 0.820832 5 C py
94 -0.660862 3 C dyz 279 0.589831 10 C s
92 0.553495 3 C dxz 135 0.552342 5 C px
Vector 331 Occ=0.000000D+00 E= 7.247959D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.588078 5 C dxy 80 1.373261 3 C s
91 1.323449 3 C dxy 279 -1.260906 10 C s
93 1.235507 3 C dyy 138 1.225522 5 C s
105 -1.141940 4 O s 47 1.129056 2 C s
106 -1.118429 4 O px 78 1.089757 3 C py
Vector 332 Occ=0.000000D+00 E= 7.303201D+00
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.320171 4 O s 134 -3.048323 5 C s
47 -2.909325 2 C s 78 -2.874859 3 C py
279 2.839900 10 C s 90 -2.507522 3 C dxx
51 -2.449641 2 C s 107 -2.411520 4 O py
93 -2.159008 3 C dyy 76 1.903565 3 C s
Vector 333 Occ=0.000000D+00 E= 8.589643D+00
MO Center= 1.8D+00, 4.5D-01, -3.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.384515 9 C s 217 3.065361 8 C s
275 3.011149 10 C s 188 2.786510 7 C s
130 2.737387 5 C s 159 2.697311 6 C s
80 -2.232275 3 C s 279 2.236824 10 C s
134 2.161652 5 C s 250 2.079430 9 C s
Vector 334 Occ=0.000000D+00 E= 8.707506D+00
MO Center= 1.8D+00, 7.6D-01, -3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.512572 7 C s 275 -3.771398 10 C s
159 2.735685 6 C s 163 2.663744 6 C s
250 -2.613637 9 C s 192 2.341061 7 C s
246 -2.352376 9 C s 279 -2.002552 10 C s
200 -1.826720 7 C dxx 205 -1.832096 7 C dzz
Vector 335 Occ=0.000000D+00 E= 8.718211D+00
MO Center= 1.2D+00, 5.3D-01, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.278249 5 C s 134 3.337399 5 C s
217 -3.114433 8 C s 221 -2.925080 8 C s
159 2.782870 6 C s 246 -2.786814 9 C s
76 2.310509 3 C s 72 2.029163 3 C s
147 -1.995778 5 C dzz 250 -1.989710 9 C s
Vector 336 Occ=0.000000D+00 E= 8.773520D+00
MO Center= -1.3D+00, -6.4D-01, 9.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.133433 2 C s 43 5.538047 2 C s
55 -3.078222 2 C dxx 60 -3.076520 2 C dzz
58 -3.056580 2 C dyy 61 -2.905820 2 C dxx
66 -2.887034 2 C dzz 64 -2.837948 2 C dyy
196 -2.275309 7 C s 225 2.128639 8 C s
Vector 337 Occ=0.000000D+00 E= 8.832919D+00
MO Center= -5.7D-01, 5.0D-01, 3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 6.800827 3 C s 72 5.493279 3 C s
87 -2.792017 3 C dyy 89 -2.766823 3 C dzz
84 -2.750173 3 C dxx 93 -2.582356 3 C dyy
90 -2.335211 3 C dxx 95 -2.324813 3 C dzz
51 -2.176604 2 C s 275 -1.758218 10 C s
Vector 338 Occ=0.000000D+00 E= 8.938695D+00
MO Center= 1.6D+00, 5.6D-01, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.120215 7 C s 279 -6.194617 10 C s
192 -4.914321 7 C s 225 -4.746892 8 C s
134 3.769449 5 C s 188 -3.401374 7 C s
76 -3.157246 3 C s 221 3.085881 8 C s
254 -3.049010 9 C s 140 -3.025294 5 C py
Vector 339 Occ=0.000000D+00 E= 8.958919D+00
MO Center= 1.7D+00, 5.6D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.726155 8 C s 250 5.382977 9 C s
163 5.041010 6 C s 254 -4.871260 9 C s
221 -4.806973 8 C s 134 -4.662891 5 C s
283 -3.592610 10 C s 167 -3.347023 6 C s
139 3.039407 5 C px 159 2.921769 6 C s
Vector 340 Occ=0.000000D+00 E= 9.060018D+00
MO Center= 1.8D+00, 7.1D-01, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.676746 7 C s 163 -6.273564 6 C s
221 -6.064102 8 C s 250 6.070348 9 C s
134 5.905208 5 C s 279 -5.902758 10 C s
225 3.666617 8 C s 196 -3.223687 7 C s
188 2.621796 7 C s 51 -2.540044 2 C s
Vector 341 Occ=0.000000D+00 E= 1.433715D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.459418 1 Cl s 5 4.840737 1 Cl s
3 -3.142759 1 Cl s 26 -2.642615 1 Cl dxx
29 -2.642902 1 Cl dyy 31 -2.642024 1 Cl dzz
51 -2.575936 2 C s 32 -2.126966 1 Cl dxx
35 -2.124341 1 Cl dyy 37 -2.125314 1 Cl dzz
Vector 342 Occ=0.000000D+00 E= 1.777767D+01
MO Center= -1.7D+00, 1.5D+00, 3.8D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.580999 4 O s 105 7.314893 4 O s
113 -3.320458 4 O dxx 116 -3.321532 4 O dyy
118 -3.316929 4 O dzz 124 -2.830230 4 O dzz
119 -2.791224 4 O dxx 122 -2.772069 4 O dyy
80 2.673234 3 C s 51 2.250046 2 C s
Vector 343 Occ=0.000000D+00 E= 2.597277D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.691120 1 Cl py 8 2.669046 1 Cl py
12 -2.023817 1 Cl pz 9 -2.007350 1 Cl pz
14 -1.916313 1 Cl py 196 1.602119 7 C s
284 1.457561 10 C px 15 1.443210 1 Cl pz
80 1.447759 3 C s 254 -1.267506 9 C s
Vector 344 Occ=0.000000D+00 E= 2.608419D+01
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.818938 1 Cl px 7 2.798524 1 Cl px
13 -2.022666 1 Cl px 12 -1.918444 1 Cl pz
9 -1.904880 1 Cl pz 15 1.380801 1 Cl pz
284 -1.230917 10 C px 255 -1.154711 9 C px
283 -1.149091 10 C s 196 -1.133881 7 C s
Vector 345 Occ=0.000000D+00 E= 2.715433D+01
MO Center= -2.4D+00, -1.8D+00, -1.6D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.994608 2 C s 8 -2.149487 1 Cl py
11 -2.143724 1 Cl py 9 -2.118777 1 Cl pz
12 -2.112826 1 Cl pz 7 -1.915055 1 Cl px
10 -1.910267 1 Cl px 14 1.677123 1 Cl py
15 1.656443 1 Cl pz 13 1.489589 1 Cl px
Vector 346 Occ=0.000000D+00 E= 3.442919D+01
MO Center= 1.7D+00, 6.7D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.435716 7 C s 254 3.123974 9 C s
279 3.029535 10 C s 192 2.911161 7 C s
196 -2.906700 7 C s 80 -2.832912 3 C s
246 2.788436 9 C s 47 2.751089 2 C s
184 -2.339901 7 C s 159 2.267792 6 C s
Vector 347 Occ=0.000000D+00 E= 3.513335D+01
MO Center= -1.1D+00, -5.5D-01, 8.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 9.831895 2 C s 43 4.671474 2 C s
39 -4.173487 2 C s 61 -3.007300 2 C dxx
64 -2.986492 2 C dyy 66 -2.978519 2 C dzz
225 2.884232 8 C s 196 -2.697669 7 C s
60 -2.571525 2 C dzz 55 -2.549946 2 C dxx
Vector 348 Occ=0.000000D+00 E= 3.553745D+01
MO Center= 1.6D+00, 7.4D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.072805 8 C s 76 4.942779 3 C s
225 3.863212 8 C s 217 -3.387079 8 C s
163 3.318380 6 C s 47 -2.899797 2 C s
192 2.620655 7 C s 159 2.596694 6 C s
213 2.587143 8 C s 188 2.351743 7 C s
Vector 349 Occ=0.000000D+00 E= 3.568209D+01
MO Center= 1.9D+00, 6.9D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.369653 7 C s 250 6.387902 9 C s
254 -4.813411 9 C s 192 -4.758389 7 C s
188 -3.943292 7 C s 140 -3.766522 5 C py
168 -3.348256 6 C px 279 -3.310119 10 C s
163 2.801664 6 C s 184 2.769814 7 C s
Vector 350 Occ=0.000000D+00 E= 3.577658D+01
MO Center= 1.2D+00, 3.3D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.456181 7 C s 225 -6.108731 8 C s
279 -5.762118 10 C s 221 4.347334 8 C s
76 -4.241600 3 C s 163 3.566995 6 C s
138 -3.413379 5 C s 275 -3.419910 10 C s
159 3.234653 6 C s 283 3.079478 10 C s
Vector 351 Occ=0.000000D+00 E= 3.597810D+01
MO Center= 6.6D-01, 7.1D-01, 1.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.099107 8 C s 221 -4.891980 8 C s
163 4.398481 6 C s 76 -4.308782 3 C s
250 4.150457 9 C s 254 -3.929948 9 C s
283 -3.934011 10 C s 72 -3.662157 3 C s
134 -3.452990 5 C s 80 3.186218 3 C s
Vector 352 Occ=0.000000D+00 E= 3.609780D+01
MO Center= 6.6D-01, 2.2D-01, -7.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 6.632456 5 C s 225 -4.346931 8 C s
76 -4.233223 3 C s 130 3.999363 5 C s
275 3.516028 10 C s 126 -3.137683 5 C s
151 -2.780808 5 C dyy 250 -2.288722 9 C s
271 -2.172307 10 C s 93 2.010023 3 C dyy
Vector 353 Occ=0.000000D+00 E= 3.636069D+01
MO Center= 1.4D+00, 5.9D-01, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 6.184377 6 C s 134 -5.531185 5 C s
192 -5.485776 7 C s 279 5.255851 10 C s
221 5.108568 8 C s 250 -5.132651 9 C s
76 4.104657 3 C s 196 3.373995 7 C s
225 -3.369225 8 C s 275 3.185106 10 C s
Vector 354 Occ=0.000000D+00 E= 6.734578D+01
MO Center= -1.7D+00, 1.5D+00, 3.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.390975 4 O s 101 5.180380 4 O s
97 -4.358812 4 O s 80 3.045525 3 C s
96 2.717165 4 O s 124 -2.584579 4 O dzz
119 -2.562469 4 O dxx 122 -2.553099 4 O dyy
51 2.503140 2 C s 113 -2.368954 4 O dxx
Vector 355 Occ=0.000000D+00 E= 2.211098D+02
MO Center= -2.4D+00, -1.8D+00, -1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.979142 1 Cl s 3 -1.766745 1 Cl s
1 -1.555303 1 Cl s 6 1.226601 1 Cl s
5 1.081645 1 Cl s 4 0.775789 1 Cl s
26 -0.624841 1 Cl dxx 29 -0.624879 1 Cl dyy
31 -0.624676 1 Cl dzz 51 -0.600892 2 C s
center of mass
--------------
x = -0.11055790 y = 0.00267433 z = -0.02899591
moments of inertia (a.u.)
------------------
1112.066377378576 -699.735358717887 319.736152230008
-699.735358717887 2331.694294100351 4.477247894871
319.736152230008 4.477247894871 3169.651514779859
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -40.000000 -40.000000 79.000000
1 1 0 0 -2.358335 -0.430117 -0.430117 -1.498101
1 0 1 0 -4.548852 -2.425873 -2.425873 0.302894
1 0 0 1 1.410844 0.910584 0.910584 -0.410323
2 2 0 0 -76.528646 -611.805324 -611.805324 1147.082002
2 1 1 0 -17.109962 -180.253714 -180.253714 343.397466
2 1 0 1 1.364488 91.302211 91.302211 -181.239934
2 0 2 0 -71.826524 -289.638622 -289.638622 507.450720
2 0 1 1 2.410371 4.424883 4.424883 -6.439395
2 0 0 2 -51.091070 -66.120507 -66.120507 81.149944
Task times cpu: 350.4s wall: 351.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-107312.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 40 is plotted
max element 0.34428051679966337
Task times cpu: 2.1s wall: 2.1s
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-b3lyp-107312.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 41 is plotted
max element 0.27754910259569315
Task times cpu: 2.1s wall: 2.1s
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: 1.54e+04 1.54e+04 1.03e+07 1.65e+05 6.47e+05 0 0 1.41e+05
number of processes/call 1.24e+00 5.27e+00 1.15e+00 0.00e+00 0.00e+00
bytes total: 5.13e+10 2.62e+09 5.85e+09 0.00e+00 0.00e+00 1.13e+06
bytes remote: 4.59e+10 2.29e+09 3.05e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3200616 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 57
current total bytes 0 0
maximum total bytes 141288 42035512
maximum total K-bytes 142 42036
maximum total M-bytes 1 43
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,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 24858.3s wall: 24919.5s
# MYMACHINENAME: Eric Bylaska - arrow3.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.